<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.07978"
                        y3="2.70043"
                        z3="0.10708"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.66245"
                        y3="-0.14214"
                        z3="-0.25917"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.52372"
                        y3="-0.11192"
                        z3="0.12744"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.55552"
                        y3="-1.04409"
                        z3="-0.13019"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.2440"
                        y3="1.33451"
                        z3="0.01894"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.46938"
                        y3="1.08041"
                        z3="-0.60272"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.29621"
                        y3="-0.88596"
                        z3="0.88292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.88743"
                        y3="0.63787"
                        z3="-1.00606"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.70859"
                        y3="-1.32881"
                        z3="0.45101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96433"
                        y3="-0.89263"
                        z3="-0.09287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75771"
                        y3="-2.16997"
                        z3="-0.12248"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.23507"
                        y3="-1.90159"
                        z3="-0.45272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.77134"
                        y3="-0.71615"
                        z3="0.35887"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.99462"
                        y3="0.56629"
                        z3="0.03371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51229"
                        y3="0.34976"
                        z3="-0.00172"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.25965"
                        y3="0.12386"
                        z3="-0.08463"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.66205"
                        y3="1.56583"
                        z3="0.04153"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.9229"
                        y3="-0.49776"
                        z3="-0.22039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.97525"
                        y3="1.60853"
                        z3="-1.44884"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.50857"
                        y3="1.8024"
                        z3="0.24549"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.36515"
                        y3="-0.24813"
                        z3="1.79538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.68745"
                        y3="-1.77427"
                        z3="1.14353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.50038"
                        y3="1.54403"
                        z3="-1.20767"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8481"
                        y3="0.05054"
                        z3="-1.9490"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.63928"
                        y3="-2.04654"
                        z3="-0.39489"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.19664"
                        y3="-1.85915"
                        z3="1.29746"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.68173"
                        y3="-2.66317"
                        z3="0.87159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3396"
                        y3="-2.88743"
                        z3="-0.8570"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.83369"
                        y3="-2.80926"
                        z3="-0.25134"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.34326"
                        y3="-1.69141"
                        z3="-1.53553"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.84733"
                        y3="-0.56698"
                        z3="0.15036"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.69751"
                        y3="-0.9346"
                        z3="1.44191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.31675"
                        y3="0.97678"
                        z3="-0.94812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.23516"
                        y3="1.36144"
                        z3="0.77358"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.14299"
                        y3="-1.95874"
                        z3="-0.29414"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.50955"
                        y3="0.41813"
                        z3="-0.4026"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.38252"
                        y3="-1.00137"
                        z3="0.64556"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.02331"
                        y3="-1.15281"
                        z3="-1.09801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1652999999999</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/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/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-17751.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=000208781.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208781</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 6 7 16 8 9 18 10 16 35 16 17 8 19 20 9 21 22 23 24 25 26 11 15 12 27 28 13 29 30 14 31 32 15 33 34 17 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2108 1.5046 1.5031 1.4384 1.5006 1.5 1.4925 1.4174 1.425 1.0167 1.3153 1.437 1.5393 1.1131 1.1146 1.5419 1.1154 1.108 1.1124 1.1116 1.1115 1.1117 1.504 1.3609 1.5374 1.1123 1.1086 1.5335 1.1058 1.1083 1.5342 1.1061 1.1073 1.4985 1.1119 1.1124 1.4845 1.1028 1.1022 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 7 8 8 9 10 10 16 16 2 2 2 8 8 19 2 2 2 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 11 10 10 10 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 10 10 14 2 2 4 1 1 5 3 3 3 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 16 16 9 18 18 16 35 35 17 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 14 17 17 4 5 5 5 15 15 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">110.4544 113.608 114.2365 109.7478 110.526 110.4868 118.6951 120.2435 120.6895 121.8216 108.6811 108.7236 111.8038 110.2539 110.6867 106.6639 108.3915 111.3863 110.1095 109.6796 109.8096 107.458 109.6539 108.0757 113.0632 108.7177 109.9732 107.2277 108.9773 113.177 108.2213 109.9686 109.0181 107.384 115.6611 119.9673 124.3509 111.2773 108.8419 111.3292 109.5736 109.4549 106.2247 110.935 109.7425 109.6802 110.4164 109.6535 106.3047 110.9149 110.1615 109.9877 109.8659 109.7827 106.0117 112.6469 110.4316 110.3075 108.6065 109.4454 105.1152 122.1268 121.2775 116.5857 113.7302 123.5866 122.5374 119.4816 124.8618 115.6516 108.814 109.0242 115.1863 106.706 108.3166 108.4669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">7 7 7 16 16 16 6 6 6 16 16 16 6 6 7 7 9 9 9 18 18 18 8 8 8 18 18 18 8 8 8 9 9 9 16 16 35 35 10 10 35 35 17 17 16 16 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 15 15 15 4 4 11 11 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 33 33 34 34 10 10 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 16 16 16 16 16 16 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">8 19 20 8 19 20 9 21 22 9 21 22 4 5 4 5 6 23 24 6 23 24 7 25 26 7 25 26 36 37 38 36 37 38 11 15 11 15 2 5 2 5 2 4 1 15 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 12 27 28 12 27 28 14 17 14 17 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 10 17 10 17 10 17 1 5 1 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-60.0196 179.9503 62.4532 170.1023 50.0721 -67.4249 60.9214 -59.8318 -178.9422 -169.5362 69.7106 -49.3998 -163.5007 12.2023 68.5474 -115.7497 -60.419 -178.7792 62.6935 177.4757 59.1154 -59.4118 61.0959 -61.5921 179.52 -176.7753 60.5366 -58.3513 -61.1835 -177.2048 60.6268 177.1462 61.1249 -61.0434 179.0612 0.6471 -7.8908 173.6951 174.2902 -1.4638 1.2743 -174.4797 -172.8803 2.4528 178.2989 -2.4714 59.0515 177.0128 -65.8666 178.1264 -63.9122 53.2083 -64.0951 53.8663 170.9869 -60.7217 63.8729 -178.6446 61.0836 -174.3217 -56.8392 178.955 -56.4504 61.0322 164.9045 -74.2469 42.5083 -16.7596 104.089 -139.1559 -179.6603 -0.8512 2.0712 -179.1197 45.3017 167.5859 -75.9816 -75.1164 47.1678 163.6003 168.7736 -68.9422 47.4903 -61.0273 177.1123 60.6108 177.0814 55.221 -61.2805 60.2717 -61.5887 -178.0902 45.1856 -76.4395 167.8029 167.2187 45.5936 -70.164 -76.5726 161.8024 46.0448 -16.3844 164.7538 106.2706 -72.5913 -139.4842 41.6539 -179.1396 1.6777 -0.2673 -179.4501</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</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= 11026 NPrTT= 55716 LenC2= 9661 LenP2D= 31184.</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= 220 RedAO= T EigKep= 1.12D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 19 out of a maximum of 228</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">0.00042 0.00256 0.00435 0.00470 0.00518 0.00589 0.00758 0.00892 0.01022 0.01202 0.01247 0.01295 0.01549 0.01735 0.02015 0.02511 0.02748 0.02904 0.03134 0.04087 0.04185 0.04280 0.04430 0.04824 0.04881 0.05240 0.05286 0.05368 0.05579 0.05731 0.05989 0.05992 0.06147 0.06858 0.07305 0.07343 0.07819 0.07967 0.08012 0.08585 0.08824 0.08864 0.08919 0.09032 0.09256 0.09296 0.09537 0.09897 0.11488 0.12159 0.12628 0.14849 0.15339 0.15986 0.16046 0.16103 0.16239 0.18169 0.18576 0.19370 0.21456 0.22069 0.23959 0.24392 0.24675 0.25184 0.25240 0.27303 0.27897 0.28082 0.28455 0.28591 0.29406 0.30518 0.31031 0.31319 0.31844 0.32066 0.32210 0.32275 0.32338 0.32346 0.32363 0.32389 0.32422 0.32448 0.32551 0.32599 0.32752 0.32779 0.32826 0.32907 0.33018 0.33053 0.33193 0.33418 0.33459 0.33598 0.34135 0.37559 0.40283 0.41083 0.41821 0.44448 0.49207 0.52885 0.61561 0.84130</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06403381D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00023614 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="227">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="227">2.40371 2.79795 2.78397 2.62609 2.80811 2.79297 2.78902 2.66502 2.64640 1.92683 2.51680 2.67633 2.90462 2.08082 2.09504 2.92269 2.09630 2.08605 2.08894 2.11544 2.11986 2.09094 2.86726 2.59973 2.92472 2.09849 2.09717 2.92236 2.09022 2.09311 2.91948 2.09029 2.09508 2.86225 2.09635 2.08913 2.81474 2.08701 2.08806 2.11474 1.98566 2.08738 2.21015 1.93256 1.96668 1.96293 2.10233 2.06333 2.11690 2.11086 1.92662 1.87164 1.90003 1.94658 1.90577 1.91249 1.92595 1.91208 1.95244 1.89812 1.88802 1.88600 1.92634 1.89540 1.94821 1.90374 1.90535 1.88385 1.92546 1.95379 1.90016 1.89718 1.90200 1.88421 2.02893 2.08376 2.17044 1.94227 1.90661 1.91942 1.91214 1.92122 1.86032 1.93147 1.91076 1.90948 1.93365 1.90585 1.87154 1.93595 1.92095 1.90490 1.91963 1.91422 1.86686 1.96285 1.92614 1.94617 1.90016 1.89102 1.83232 2.12881 2.08724 2.06713 2.06332 2.08902 2.13083 2.11510 2.11677 2.05131 1.91069 1.91595 1.97893 1.88446 1.88440 1.88689 -0.93892 -3.06272 1.15270 2.20104 0.07724 -1.99052 0.93664 -1.15271 3.03951 -2.20318 1.99065 -0.10032 3.04283 -0.09464 -0.10062 3.04509 -1.03068 -3.11677 1.09162 3.03693 0.95084 -1.12396 1.02823 -1.08685 3.11461 -3.03731 1.13080 -0.95092 -1.00326 -3.06893 1.10202 3.08061 1.01494 -1.09730 -3.14126 0.01082 0.03802 -3.09309 3.13764 -0.00817 -0.04281 3.09456 3.13776 0.00045 -3.14030 0.00422 0.96405 3.04509 -1.18344 3.04289 -1.15926 0.89540 -1.12411 0.95692 3.01159 -0.96586 1.18259 -3.05113 1.13191 -3.00283 -0.95336 -3.10692 -0.95847 1.09099 2.88014 -1.28951 0.74649 -0.27252 1.84102 -2.40617 3.13295 -0.00601 0.00274 -3.13621 0.79300 2.92923 -1.30772 -1.31730 0.81894 2.86517 2.92560 -1.22135 0.82489 -1.08115 3.07360 1.02982 3.07923 0.95080 -1.09298 1.02173 -1.10670 3.13270 0.79300 -1.33257 2.92127 2.92220 0.79663 -1.23271 -1.31246 2.84516 0.81581 -0.26615 2.87283 1.87412 -1.27008 -2.42541 0.71357 -3.14000 -0.00135 0.00413 -3.14040</array>
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                     </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">0.000015 0.000002 0.001050 0.000236</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">-6.602144e-09</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 6 7 16 8 9 18 10 16 35 16 17 8 19 20 9 21 22 23 24 25 26 11 15 12 27 28 13 29 30 14 31 32 15 33 34 17 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.272 1.4806 1.4732 1.3897 1.486 1.478 1.4759 1.4103 1.4004 1.0196 1.3318 1.4163 1.5371 1.1011 1.1086 1.5466 1.1093 1.1039 1.1054 1.1194 1.1218 1.1065 1.5173 1.3757 1.5477 1.1105 1.1098 1.5464 1.1061 1.1076 1.5449 1.1061 1.1087 1.5146 1.1093 1.1055 1.4895 1.1044 1.105 1.1191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 7 8 8 9 10 10 16 16 2 2 2 8 8 19 2 2 2 9 9 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 11 10 10 10 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 10 10 14 2 2 4 1 1 5 3 3 3 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 16 16 9 18 18 16 35 35 17 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 14 17 17 4 5 5 5 15 15 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">113.7701 119.5979 126.632 110.7276 112.6827 112.4676 120.4546 118.2198 121.2894 120.9432 110.3873 107.2368 108.8639 111.531 109.1924 109.5777 110.3485 109.5541 111.8665 108.7545 108.1754 108.0596 110.3709 108.5982 111.6244 109.0765 109.1683 107.9368 110.3209 111.944 108.8714 108.7002 108.9767 107.9573 116.2494 119.3907 124.3569 111.2842 109.2408 109.9744 109.5573 110.0779 106.5888 110.6651 109.4783 109.4053 110.79 109.1973 107.2313 110.9216 110.0621 109.1428 109.9869 109.6768 106.963 112.4632 110.3596 111.5072 108.871 108.3476 104.984 121.972 119.5899 118.438 118.2197 119.6922 122.0877 121.1865 121.282 117.5313 109.4747 109.7757 113.3841 107.9715 107.9682 108.1108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">7 7 7 16 16 16 6 6 6 16 16 16 6 6 7 7 9 9 9 18 18 18 8 8 8 18 18 18 8 8 8 9 9 9 16 16 35 35 10 10 35 35 17 17 16 16 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 15 15 15 4 4 11 11 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 33 33 34 34 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 16 16 16 16 16 16 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">8 19 20 8 19 20 9 21 22 9 21 22 4 5 4 5 6 23 24 6 23 24 7 25 26 7 25 26 36 37 38 36 37 38 11 15 11 15 2 5 2 5 2 4 1 15 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 12 27 28 12 27 28 14 17 14 17 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 10 17 10 17 10 17 1 5 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-53.7963 -175.4811 66.0448 126.1102 4.4254 -114.0487 53.6656 -66.0456 174.151 -126.2331 114.0557 -5.7477 174.3413 -5.4227 -5.7653 174.4707 -59.0535 -178.5779 62.545 174.0032 54.4788 -64.3983 58.9131 -62.2718 178.4542 -174.025 64.7902 -54.4838 -57.4827 -175.8368 63.1411 176.5058 58.1516 -62.8705 -179.9807 0.62 2.1786 -177.2207 179.7737 -0.4683 -2.4528 177.3052 179.7802 0.0256 -179.9261 0.242 55.2361 174.4706 -67.8061 174.3446 -66.4209 51.3024 -64.4067 54.8278 172.5511 -55.3397 67.7576 -174.817 64.8536 -172.0492 -54.6238 -178.0135 -54.9163 62.5092 165.0199 -73.8837 42.7707 -15.614 105.4824 -137.8632 179.5045 -0.3444 0.1571 -179.6919 45.4353 167.8324 -74.9268 -75.4756 46.9215 164.1622 167.6247 -69.9782 47.2625 -61.9451 176.1046 59.0044 176.4271 54.4768 -62.6234 58.5411 -63.4092 179.4906 45.4354 -76.3506 167.3764 167.4297 45.6437 -70.6293 -75.1983 163.0157 46.7427 -15.2494 164.6013 107.3789 -72.7704 -138.966 40.8846 -179.909 -0.0772 0.2367</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.079777"
                                 y3="2.700426"
                                 z3="0.107081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.66245"
                                 y3="-0.142141"
                                 z3="-0.25917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.523716"
                                 y3="-0.111923"
                                 z3="0.127439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.555522"
                                 y3="-1.044088"
                                 z3="-0.130185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.244004"
                                 y3="1.334511"
                                 z3="0.018944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.469383"
                                 y3="1.080409"
                                 z3="-0.602721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.296206"
                                 y3="-0.885959"
                                 z3="0.88292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.887433"
                                 y3="0.637871"
                                 z3="-1.006064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.708594"
                                 y3="-1.328811"
                                 z3="0.451013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.964333"
                                 y3="-0.892629"
                                 z3="-0.092866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.757714"
                                 y3="-2.169973"
                                 z3="-0.122481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.23507"
                                 y3="-1.901593"
                                 z3="-0.452723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.771339"
                                 y3="-0.716145"
                                 z3="0.358866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.994617"
                                 y3="0.566288"
                                 z3="0.033711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.512293"
                                 y3="0.349764"
                                 z3="-0.001716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.259653"
                                 y3="0.123861"
                                 z3="-0.084625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.662046"
                                 y3="1.565826"
                                 z3="0.041534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.922903"
                                 y3="-0.49776"
                                 z3="-0.220391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.975252"
                                 y3="1.608526"
                                 z3="-1.448839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.508567"
                                 y3="1.802396"
                                 z3="0.245494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.365148"
                                 y3="-0.248128"
                                 z3="1.795376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.687452"
                                 y3="-1.774268"
                                 z3="1.143532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.500375"
                                 y3="1.544025"
                                 z3="-1.207669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.848096"
                                 y3="0.050536"
                                 z3="-1.948995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.639279"
                                 y3="-2.046544"
                                 z3="-0.394885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.196644"
                                 y3="-1.859145"
                                 z3="1.297455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.681732"
                                 y3="-2.66317"
                                 z3="0.871586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.339597"
                                 y3="-2.887426"
                                 z3="-0.856995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.833691"
                                 y3="-2.80926"
                                 z3="-0.251337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.343263"
                                 y3="-1.691413"
                                 z3="-1.535532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.847332"
                                 y3="-0.566983"
                                 z3="0.15036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.697509"
                                 y3="-0.934603"
                                 z3="1.441911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.316747"
                                 y3="0.976784"
                                 z3="-0.948115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.235163"
                                 y3="1.361436"
                                 z3="0.773582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.142987"
                                 y3="-1.95874"
                                 z3="-0.294144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.509547"
                                 y3="0.418129"
                                 z3="-0.402598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.382524"
                                 y3="-1.001373"
                                 z3="0.645555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.023312"
                                 y3="-1.152809"
                                 z3="-1.098009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1652999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.713660 0.000000 7.177454 2.887425 0.000000 4.049819 2.397821 5.170489 0.000000 2.289881 2.427430 4.983482 2.403542 0.000000 4.880894 1.504592 2.484969 3.726503 2.795265 0.000000 5.710806 1.503091 2.476224 3.030468 3.482759 2.470571 0.000000 6.410992 2.473220 1.500625 4.830735 4.313319 1.539283 2.902124 0.000000 7.061040 2.469666 1.499980 4.312951 4.785708 2.906947 1.541915 2.454159 0.000000 3.600465 3.707350 6.538564 1.417421 2.816414 4.879618 4.370858 6.117150 5.715607 0.000000 4.922711 4.865042 7.570816 2.473323 4.315107 6.173990 5.310521 7.267922 6.545960 1.503974 0.000000 5.112460 6.157424 8.958562 3.791889 5.159791 7.339246 6.743369 8.528196 8.015399 2.510727 1.537423 0.000000 4.356703 6.488844 9.317547 4.256739 4.981716 7.521988 7.088982 8.869652 8.502536 2.848595 2.529821 1.533476 0.000000 2.868195 5.708770 8.545803 3.800993 3.828509 6.515571 6.511884 7.950658 7.943866 2.503301 3.006900 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3.664107 9.777400 9.457300 11.794404 11.113829 12.408411 11.438103 10.854415 10.849978 7.065230 0.000000 9.252233 4.882203 2.124790 6.981410 7.054068 4.604854 4.094833 3.411810 2.700919 8.380162 9.246592 10.712139 11.161192 10.512705 9.020105 6.268083 8.465841 1.102152 5.533724 4.798824 4.246031 4.784250 3.668239 3.776444 3.114529 2.436969 9.218102 9.049323 11.396331 10.967033 12.247583 11.108815 10.996694 10.878168 6.661973 1.769109 0.000000 9.053160 4.554363 2.198626 6.650531 6.834734 4.226462 4.229256 2.788722 2.790764 8.054842 8.893407 10.305895 10.901268 10.227169 8.735911 5.989708 8.231298 1.099720 4.912723 4.784524 4.751030 4.920406 3.099077 2.627505 2.641356 3.094168 9.051977 8.544310 11.015226 10.389774 11.950473 11.019746 10.558146 10.726630 6.270484 1.785460 1.786612 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0720321 0.1913236 0.1684216</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.00803 -9.97656 -9.96156 -9.94024 -9.92864 -9.92163 -9.92117 -9.92105 -9.91223 -9.90435 -9.90432 -9.89511 -9.89166 -0.95312 -0.91956 -0.86236 -0.83038 -0.80484 -0.76710 -0.69903 -0.69663 -0.68708 -0.65900 -0.60034 -0.59104 -0.58288 -0.56696 -0.56107 -0.51590 -0.50632 -0.49440 -0.48185 -0.46245 -0.42762 -0.42137 -0.41775 -0.41477 -0.40222 -0.40050 -0.39184 -0.38951 -0.38181 -0.36428 -0.36069 -0.35801 -0.34544 -0.33894 -0.33561 -0.33242 -0.32295 -0.31562 -0.30217 -0.29806 -0.29532 -0.28897 -0.28711 -0.25814 -0.20972 -0.20441 -0.19356 -0.18120 -0.17450</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.04645 -0.03702 0.03718 0.06555 0.07496 0.07906 0.08548 0.08761 0.10008 0.10122 0.11112 0.11543 0.12231 0.12330 0.13058 0.13743 0.14092 0.14830 0.14989 0.15508 0.15922 0.16608 0.16978 0.17249 0.17836 0.18193 0.18662 0.18933 0.19364 0.19552 0.19666 0.21094 0.21379 0.21590 0.22182 0.22854 0.23423 0.23768 0.24462 0.25921 0.27142 0.27668 0.27845 0.28606 0.28934 0.29413 0.30150 0.31296 0.31821 0.32338 0.33083 0.33600 0.33929 0.34651 0.35461 0.36124 0.37073 0.37235 0.37999 0.38993 0.39438 0.40769 0.40850 0.41646 0.42896 0.43409 0.44272 0.45863 0.47133 0.47482 0.48930 0.49762 0.50915 0.52234 0.53539 0.55341 0.57017 0.57411 0.58154 0.60559 0.62181 0.63028 0.65144 0.66687 0.70306 0.71776 0.72328 0.75243 0.78904 0.80729 0.81528 0.82849 0.83667 0.84351 0.86362 0.87430 0.88765 0.89956 0.90312 0.92544 0.93547 0.94428 0.96140 0.96936 0.97981 0.98903 1.01694 1.03626 1.05630 1.05907 1.06662 1.08521 1.10194 1.10322 1.10983 1.11751 1.12833 1.13511 1.15051 1.15687 1.17381 1.19095 1.20036 1.21857 1.24663 1.27803 1.28146 1.38690 1.41282 1.43437 1.49255 1.51250 1.52986 1.58516 1.73475 22.37654 22.45490 22.51437 22.54641 22.57415 22.57995 22.58642 22.60792 22.62101 22.66119 22.66988 22.68222 22.76393 31.48245 31.52168 31.55727 31.57354 41.59299</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13242 0.85924 0.97165 0.83242 1.30055 1.10849 1.00528 0.40285 0.21911 0.35698 1.15940 0.83079 0.82993 0.78163 0.90292 1.03723 1.07288 0.07841 0.18950 0.28586 1.15955 0.83075 0.84389 0.76201 0.88560 0.99233 1.08904 0.06103 0.17302 0.27851 1.15914 0.83111 0.82156 0.76515 0.97659 0.98333 1.15601 0.11711 0.17699 0.46551 1.15968 0.83035 0.88065 0.72638 1.01310 1.05303 0.88833 0.03566 0.10726 0.31089 1.17434 0.81416 0.73314 0.64068 0.85325 0.82376 0.94694 0.04717 0.10181 0.21788 1.17435 0.81412 0.73213 0.64716 0.87984 0.90133 0.83993 0.09594 0.16958 0.13727 1.17435 0.81415 0.73057 0.64188 0.87901 0.90079 0.84626 0.08791 0.17101 0.14258 1.17435 0.81417 0.73200 0.62711 0.85712 0.83626 0.93062 0.06735 0.12540 0.20077 1.17440 0.81391 0.75848 0.33505 0.80625 0.95886 0.79620 -0.11860 -0.04360 0.20075 1.17423 0.81419 0.72183 0.64127 0.88747 0.87940 0.92337 0.10848 0.15522 0.21984 1.17428 0.81427 0.72285 0.62363 0.85354 0.90213 0.90822 0.08453 0.14335 0.17670 1.17427 0.81426 0.72146 0.62886 0.90751 0.85893 0.90077 0.19304 0.04797 0.17620 1.17422 0.81421 0.72125 0.64664 0.86011 0.90350 0.92737 0.09920 0.11641 0.23561 1.17428 0.81390 0.74482 0.44984 0.91335 0.90444 0.80986 0.01467 -0.07903 0.23827 1.17443 0.81423 0.77820 0.25693 0.85840 0.86231 0.80115 -0.01177 0.16317 0.19102 1.17444 0.81393 0.78843 0.26137 0.86931 0.90542 0.75662 0.16045 0.13895 0.18057 1.17429 0.81431 0.73587 0.68029 0.80542 0.93848 0.93720 0.10225 0.22106 0.21515 0.50748 0.25964 0.50678 0.25635 0.50798 0.25765 0.51588 0.28813 0.51206 0.27156 0.51249 0.29357 0.51204 0.29717 0.51268 0.27706 0.50890 0.25131 0.51183 0.26546 0.51511 0.27214 0.51283 0.27164 0.51482 0.27098 0.51381 0.27712 0.50925 0.26001 0.50668 0.24386 0.49437 0.19647 0.51347 0.25710 0.51407 0.26022 0.51572 0.28624</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5772 -7.7254 -0.7146</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9171</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.7945 -115.6602 -106.9993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.5429 2.3661 -2.9994</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3568 -10.5089 -1.8480 -8.5429 2.3661 -2.9994</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.0259 -18.0823 19.7921 -20.3646 -18.4193 -12.0375 8.2031 14.6218 3.1193 8.9747</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6644.7279 -1304.5974 -291.5979 60.2441 9.0977 -42.9350 19.4215 -62.9729 21.8756 -1391.5741 -1232.3805 -239.7581 -34.3784 -20.2723 29.1222</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="1.983927"
                                 y3="2.600101"
                                 z3="-1.012159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.666278"
                                 y3="0.058081"
                                 z3="0.494275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.468858"
                                 y3="-0.276872"
                                 z3="-0.054172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.520405"
                                 y3="-0.915757"
                                 z3="0.440885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.155903"
                                 y3="1.339276"
                                 z3="-0.265138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.55228"
                                 y3="1.238964"
                                 z3="0.381492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.363983"
                                 y3="-1.169891"
                                 z3="0.913374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.744947"
                                 y3="0.927778"
                                 z3="-0.536796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.568262"
                                 y3="-1.448158"
                                 z3="-0.016316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.901118"
                                 y3="-0.839116"
                                 z3="0.164086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.713165"
                                 y3="-2.088581"
                                 z3="0.44971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.103985"
                                 y3="-2.021335"
                                 z3="-0.225906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.755341"
                                 y3="-0.637478"
                                 z3="0.002514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.903261"
                                 y3="0.484669"
                                 z3="-0.631156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.427678"
                                 y3="0.334257"
                                 z3="-0.324306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.312138"
                                 y3="0.186305"
                                 z3="0.209598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.531713"
                                 y3="1.500589"
                                 z3="-0.559915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.70557"
                                 y3="-0.54066"
                                 z3="-0.815224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.943475"
                                 y3="2.067127"
                                 z3="-0.013442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.928293"
                                 y3="1.502645"
                                 z3="1.390541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.735298"
                                 y3="-1.049945"
                                 z3="1.951795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.698374"
                                 y3="-2.05016"
                                 z3="0.88748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.44208"
                                 y3="1.785601"
                                 z3="-0.52679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.376565"
                                 y3="0.795128"
                                 z3="-1.585533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.182037"
                                 y3="-1.713113"
                                 z3="-1.035643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.129536"
                                 y3="-2.318737"
                                 z3="0.372733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.838157"
                                 y3="-2.200801"
                                 z3="1.547405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.162773"
                                 y3="-2.986579"
                                 z3="0.100048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.746929"
                                 y3="-2.828434"
                                 z3="0.172419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.99344"
                                 y3="-2.196714"
                                 z3="-1.313959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.776039"
                                 y3="-0.623548"
                                 z3="-0.423537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.857121"
                                 y3="-0.458936"
                                 z3="1.091967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.041197"
                                 y3="0.499247"
                                 z3="-1.731793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.229787"
                                 y3="1.48388"
                                 z3="-0.288907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.156426"
                                 y3="-1.779324"
                                 z3="0.842659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.367626"
                                 y3="0.341518"
                                 z3="-0.759185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.242143"
                                 y3="-1.398372"
                                 z3="-0.370994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.522422"
                                 y3="-0.76675"
                                 z3="-1.895811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1652999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.696297 0.000000 7.129737 2.875316 0.000000 4.076088 2.394325 5.054305 0.000000 2.342946 2.353404 4.903555 2.390921 0.000000 4.936814 1.480609 2.482102 3.753364 2.786117 0.000000 6.068347 1.473211 2.482766 2.933858 3.746282 2.474052 0.000000 5.986872 2.477972 1.485986 4.748443 3.931890 1.537058 2.900047 0.000000 6.943120 2.479315 1.477977 4.148456 4.658444 2.900189 1.546623 2.438686 0.000000 3.635743 3.693278 6.398465 1.410269 2.824075 4.919190 4.343033 5.957450 5.506142 0.000000 4.965138 4.877465 7.424125 2.486723 4.335989 6.229134 5.180386 7.195751 6.331165 1.517288 0.000000 5.144950 6.175643 8.750216 3.809062 5.184843 7.436689 6.622501 8.390451 7.696482 2.530288 1.547695 0.000000 4.380892 6.477872 9.231419 4.266649 5.013385 7.554203 7.197076 8.660011 8.363010 2.865895 2.544832 1.546448 0.000000 2.881677 5.698100 8.426460 3.814994 3.860961 6.577874 6.663444 7.661615 7.741932 2.528516 3.034175 2.546483 1.544924 0.000000 2.409171 4.184116 6.928828 2.405357 2.484859 5.110443 5.172458 6.204734 6.262840 1.375717 2.559443 2.892836 2.543442 1.514637 0.000000 3.548383 1.389668 4.190755 1.400415 1.331832 2.481103 2.558248 3.590413 3.650322 2.439685 3.792785 4.956358 5.138176 4.308768 2.795270 0.000000 1.271987 3.663235 6.278693 2.804117 1.416252 4.199249 4.947574 5.307711 5.916110 2.476864 3.911178 4.374025 3.908892 2.580971 1.489495 2.391501 0.000000 8.308522 4.288259 1.475887 6.362490 6.180099 3.813454 3.814471 2.465334 2.455584 7.675275 8.652816 9.938163 10.493271 9.665135 8.194889 5.537856 7.523972 0.000000 4.087295 2.090665 3.445802 3.895473 2.236181 1.101123 3.393243 2.194839 3.872618 4.822723 6.258491 7.302906 7.224215 6.088519 4.712372 2.499699 3.563218 4.647232 0.000000 5.577391 2.117248 2.761742 4.317874 3.504315 1.108645 2.772829 2.170720 3.331072 5.505565 6.753378 8.030210 8.095986 7.196782 5.743889 3.157791 4.867847 4.093136 1.805457 0.000000 6.661753 2.120116 2.761662 3.591721 4.356858 2.781807 1.109315 3.335246 2.173905 4.973601 5.746370 7.243049 7.751097 7.286779 5.809731 3.230366 5.569676 4.091245 3.768989 2.620681 0.000000 6.228394 2.144835 3.421525 2.531659 4.031767 3.435624 1.103893 3.883959 2.162345 3.866041 4.433373 5.908285 6.665529 6.333240 4.917131 2.717158 5.013604 4.608190 4.221822 3.793177 1.791202 0.000000 6.495580 3.425197 2.116101 5.732363 4.626998 2.166825 3.889407 1.105420 3.388412 6.899465 8.195143 9.360476 9.525966 8.446777 7.024313 4.489592 5.980680 2.662911 2.566283 2.459222 4.134829 4.923529 0.000000 5.685205 2.791759 2.165030 4.713796 3.810232 2.178445 3.336339 1.119442 2.744362 5.795331 7.038665 8.108001 8.408457 7.348679 5.957544 3.603314 5.063670 2.793201 2.478547 3.091690 4.040818 4.126473 1.799249 0.000000 6.729900 2.788423 2.163788 4.064971 4.588311 3.334610 2.182423 2.745910 1.121784 5.295440 6.091030 7.337356 8.076926 7.429354 6.013869 3.659882 5.724826 2.791318 4.107206 4.036317 3.092596 2.452194 3.753351 2.575169 0.000000 7.967894 3.425154 2.113433 4.857463 5.670355 3.891664 2.174700 3.393378 1.106479 6.213019 6.847003 8.260610 9.050124 8.566955 7.107833 4.568848 6.892519 2.656443 4.915668 4.133023 2.459099 2.499529 4.213362 3.754721 1.802236 0.000000 5.507245 5.147967 7.723925 2.871881 4.797077 6.499857 5.341070 7.580842 6.637311 2.155412 1.110474 2.186130 2.916551 3.618332 3.177785 4.172812 4.455097 9.018501 6.596625 6.855076 5.705383 4.586753 8.555439 7.577180 6.569072 7.067001 0.000000 5.699122 4.907851 7.165530 2.664929 4.782668 6.337677 4.945036 7.115401 5.935069 2.164293 1.109773 2.192315 3.499886 3.951395 3.358304 4.025467 4.579134 8.290421 6.512611 6.909230 5.583065 4.050357 8.172559 6.915689 5.610571 6.333524 1.780010 0.000000 6.205353 7.040227 9.565173 4.646925 6.216011 8.358582 7.339268 9.312577 8.431085 3.472189 2.181850 1.106096 2.197551 3.512003 3.953262 5.889329 5.441909 10.745422 8.292320 8.896691 7.893854 6.531383 10.306120 9.067070 8.097645 8.893343 2.434733 2.590002 0.000000 5.209478 6.355015 8.768314 4.096620 5.322588 7.584516 6.814118 8.381472 7.708667 2.899224 2.182046 1.107627 2.178259 2.768424 3.136374 5.151506 4.505412 9.852007 7.424193 8.301202 7.566778 6.104470 9.361435 7.958759 7.197138 8.297141 3.085790 2.444308 1.782171 0.000000 5.011836 7.529614 10.257413 5.334257 5.955141 8.571926 8.267151 9.647208 9.389451 3.925148 3.505722 2.188295 1.106136 2.185989 3.484072 6.174352 4.748143 11.488588 8.185280 9.142045 8.846857 7.721453 10.498791 9.334508 9.044830 10.081078 3.873435 4.348994 2.505146 2.538773 0.000000 4.694710 6.571094 9.397907 4.409048 5.213133 7.634583 7.258216 8.864053 8.555346 3.121450 2.768535 2.178324 1.108668 2.183893 2.921845 5.283574 4.198427 10.733802 7.338326 8.034278 7.663773 6.748950 9.702240 8.748444 8.409979 9.205225 2.705132 3.825232 2.544059 3.091003 1.779961 0.000000 3.027180 6.142090 8.708490 4.372498 4.237008 6.963267 7.128061 7.888960 8.039845 3.156819 3.635860 2.936831 2.193163 1.109342 2.147483 4.776867 2.945079 9.844845 6.420846 7.702568 7.867000 6.804611 8.664451 7.425101 7.586453 8.895557 4.414828 4.362924 3.898403 2.728567 2.445788 3.091515 0.000000 2.610159 6.116360 8.878163 4.477764 4.076519 6.819520 7.208730 7.997943 8.335510 3.320273 3.950719 3.508038 2.204834 1.105521 2.137869 4.749873 2.711702 10.153182 6.206869 7.352483 7.742960 7.001173 8.680375 7.746755 8.106387 9.207385 4.345752 4.940531 4.367644 3.827972 2.617303 2.464730 1.756983 0.000000 5.095045 2.611452 4.945191 1.019633 3.309513 4.081645 2.594007 4.944898 3.836771 2.094852 2.605180 4.096782 4.812451 4.619153 3.314758 2.117550 3.823148 6.216580 4.465163 4.537289 3.181861 1.875005 5.977486 5.000594 3.831153 4.345258 2.804637 2.456495 4.756320 4.421299 5.875298 4.888979 5.187594 5.340526 0.000000 8.655266 4.873825 2.117727 7.103934 6.617857 4.082085 4.594667 2.696590 3.404589 8.403479 9.477740 10.748120 11.191917 10.272683 8.806051 6.134457 7.986407 1.104398 4.806971 4.218832 4.741243 5.498503 2.418080 3.136090 3.800778 3.656124 9.824977 9.196859 11.595250 10.681857 12.186575 11.404492 10.455354 10.669176 7.044652 0.000000 9.168812 4.879394 2.121952 6.828186 6.959951 4.597485 4.091691 3.416790 2.697761 8.179963 9.019284 10.365882 11.030101 10.321955 8.841379 6.165489 8.298946 1.104953 5.533180 4.743470 4.220748 4.759666 3.660900 3.807636 3.147232 2.421427 9.315363 8.566616 11.095048 10.309883 12.043248 11.234610 10.545132 10.861650 6.523784 1.787080 0.000000 8.274165 4.611150 2.177524 6.480595 6.271987 4.246262 4.246149 2.806735 2.795632 7.704373 8.664502 9.850395 10.452405 9.592128 8.178383 5.699836 7.529028 1.119074 4.937918 4.762328 4.759446 4.900734 3.091255 2.672161 2.667002 3.081410 9.154863 8.244594 10.676502 9.640279 11.394882 10.805392 9.648443 10.136719 6.385440 1.798484 1.800559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9971218 0.1999831 0.1735157</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= 212 214 214 214 214 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="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= 11026 NPrTT= 55716 LenC2= 9700 LenP2D= 31386.</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= 220 RedAO= T EigKep= 1.15D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 213 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">-800.159061855316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.492217394917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.666844460399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.188860378488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.696642983570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.525656422135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336796043647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.525305569570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000350852565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.544494632758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019189063189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.544999680218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505047460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545154195888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154515669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545196915023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042719135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545216702198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019787175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545222805444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006103246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322545961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099740517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322724426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322892770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322977818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322993518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322995875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322995961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.545322995987</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">-800.545322996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.967891396960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.537495562278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.603395071927e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 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">-6.20499828e-01 -3.03941501e+00 -2.81155904e-01</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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033992543 0.072068695 0.004194286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010333056 0.015234685 0.011802226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262071 -0.011814378 -0.013600901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004628809 0.022746687 0.003186946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011097072 -0.001268733 -0.002666864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002411549 0.000994822 -0.005962443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003385287 -0.006774336 -0.004612411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001165100 0.007721604 0.010505141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001959463 0.008228775 0.012026113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022026448 -0.016162894 0.001319249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640813 -0.007177027 0.002062387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004876096 -0.005560117 -0.003325215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006746969 0.001175698 0.002028324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009741176 0.006561122 0.001831273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003446202 0.016763617 0.000462953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505915 -0.019657726 -0.007226205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035234177 -0.070517002 -0.004208443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879633 0.010743999 0.013644734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383994 -0.004295524 0.005084333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228181 -0.004505378 -0.001405447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445979 0.000462682 -0.003554952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445645 0.001103317 -0.001582531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002027587 -0.002760604 0.001401760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565758 -0.004490423 -0.001541357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744074 -0.000411597 -0.004766432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790684 0.002196645 -0.001929831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026126 0.000407823 -0.001073083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001989513 0.000899057 -0.000183976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382544 -0.000822507 0.000290654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000523060 0.001087550 0.000326681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291105 -0.000066015 -0.000577404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474764 -0.001049516 0.000620843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346324 -0.000111500 0.001458766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002203772 -0.001679571 -0.003343677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002499639 -0.002379782 -0.002045779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403592 0.001325849 -0.001404792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337887 -0.002074782 0.001317936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997408 -0.006143216 -0.008552859</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072068695</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012223648</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559296635315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308566489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011931174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308507216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308608971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308625376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308628957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308629200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308629194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559308629242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-800.559308629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.966392381475e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.545552773182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.607437672556e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.966392381475D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5886.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 16:58:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13252 0.85919 0.97231 0.86123 1.27804 1.08049 1.01409 0.42441 0.27246 0.36263 1.15910 0.83120 0.81087 0.69613 0.94521 0.96173 1.19093 0.09849 0.08604 0.38548 1.15941 0.83092 0.83363 0.73191 0.91882 0.90594 1.18514 0.06915 0.05050 0.37966 1.15907 0.83117 0.81882 0.75308 0.98563 1.00478 1.14693 0.14748 0.19389 0.43242 1.15963 0.83043 0.87393 0.72154 1.00922 1.02759 0.93157 0.09512 0.14520 0.27858 1.17428 0.81416 0.73158 0.64715 0.87094 0.84211 0.93415 0.06099 0.12653 0.16710 1.17430 0.81418 0.73168 0.64024 0.88784 0.82573 0.92606 0.08854 0.10231 0.19011 1.17434 0.81420 0.73297 0.62206 0.88670 0.84404 0.90100 0.11781 0.10719 0.17556 1.17434 0.81420 0.73271 0.62175 0.86135 0.85327 0.91459 0.08137 0.11758 0.17766 1.17440 0.81392 0.75668 0.34668 0.79839 0.93883 0.81782 -0.11832 -0.02031 0.17828 1.17425 0.81419 0.72160 0.64858 0.88762 0.87635 0.91592 0.12281 0.15953 0.20250 1.17430 0.81427 0.72314 0.62910 0.85468 0.89129 0.90832 0.09360 0.12348 0.18669 1.17429 0.81427 0.72149 0.63439 0.89829 0.84933 0.90947 0.17702 0.04373 0.19455 1.17423 0.81421 0.72231 0.64724 0.85061 0.91639 0.91609 0.10277 0.15459 0.19421 1.17432 0.81391 0.74535 0.46759 0.90464 0.88798 0.81264 0.01977 -0.04866 0.19644 1.17437 0.81443 0.77836 0.16519 0.85288 0.86711 0.82680 0.01306 0.13297 0.15991 1.17450 0.81399 0.78508 0.29379 0.86094 0.87530 0.76407 0.17356 0.13946 0.18042 1.17429 0.81433 0.73489 0.68455 0.83260 0.94602 0.89770 0.11878 0.22508 0.18606 0.50124 0.20824 0.51219 0.27195 0.51050 0.25467 0.52005 0.30356 0.51435 0.26586 0.50924 0.28834 0.50863 0.30483 0.51449 0.27032 0.51008 0.25381 0.51169 0.26907 0.51485 0.27558 0.51295 0.27329 0.51463 0.27405 0.51326 0.28194 0.51007 0.26185 0.50823 0.23753 0.49637 0.20509 0.51264 0.25840 0.51295 0.26452 0.50878 0.29897</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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.257373 -0.165180 -0.065071 -0.473265 -0.072809 -0.369003 -0.380991 -0.375856 -0.348824 0.313626 -0.523358 -0.398856 -0.416840 -0.492655 0.026019 0.214907 -0.061109 -0.614299 0.290521 0.215854 0.234826 0.176396 0.219796 0.202417 0.186535 0.215189 0.236109 0.219245 0.209570 0.213757 0.211322 0.204804 0.228081 0.254239 0.298536 0.228955 0.222534 0.192249</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.12364351e+00 -3.15531519e+00 8.35759965e-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">-2.8560 -8.0200 2.1243</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7744</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.7749 -115.0779 -109.1713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7731 6.1763 2.9990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2331 -9.0698 -3.1633 -9.7731 6.1763 2.9990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.7732 -14.6916 30.0498 -27.0626 -11.1135 -10.2536 8.1708 5.2168 32.1314 11.0267</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6419.8198 -1332.0127 -350.5236 39.7358 128.2053 -5.7265 140.6385 10.4520 111.6294 -1308.5361 -1205.7779 -281.6478 40.7920 32.7641 12.5202</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">-800.5593086</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.979E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.89E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.0950143,-6.7431918,-2.3518225,-7.2660744,4.5919522,2.2296769</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1236435 -3.1553152 0.83576</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="1.98392715"
                        y3="2.6001013"
                        z3="-1.0121593">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002838 0.000019433 0.000011920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000629 -0.000003538 -0.000000558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001984 0.000001821 0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008371 -0.000011197 -0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004190 0.000012589 0.000004789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000199 -0.000010506 0.000000216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004380 -0.000000160 -0.000006003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002134 -0.000001288 -0.000002853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006389 -0.000001467 -0.000012297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003972 0.000000738 -0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001126 0.000002490 -0.000011285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000356 0.000000704 0.000000645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004260 0.000005006 0.000001285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002548 -0.000002788 0.000011846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002414 0.000009210 0.000006813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013651 -0.000004473 0.000006868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009596 -0.000022367 0.000018432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002765 -0.000002177 -0.000015770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000253 0.000000707 0.000012209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003568 -0.000005249 0.000007524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000701 -0.000012117 -0.000004455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002570 -0.000006666 -0.000010090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000553 0.000001087 0.000006173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001404 0.000007854 0.000004519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000570 0.000003362 -0.000009095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000961 -0.000003275 -0.000014306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002742 -0.000006939 -0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000190 -0.000000627 -0.000004561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001411 0.000000104 -0.000007568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002117 0.000006738 -0.000004530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001074 0.000004803 0.000007279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000776 -0.000005511 0.000007171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000171 0.000013931 0.000008703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001498 0.000002941 0.000015134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000134 -0.000002123 -0.000005238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000313 0.000001432 -0.000001963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000130 -0.000000489 -0.000010325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002089 0.000008006 -0.000003890</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.66627803"
                        y3="0.05808108"
                        z3="0.49427478"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.4688576"
                        y3="-0.27687244"
                        z3="-0.0541722"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.52040521"
                        y3="-0.91575687"
                        z3="0.44088461"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.15590274"
                        y3="1.33927582"
                        z3="-0.26513768"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.55227991"
                        y3="1.23896359"
                        z3="0.38149196"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.36398283"
                        y3="-1.16989078"
                        z3="0.91337383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7449475"
                        y3="0.92777785"
                        z3="-0.53679631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.5682623"
                        y3="-1.44815797"
                        z3="-0.01631567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90111837"
                        y3="-0.83911561"
                        z3="0.16408644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.71316481"
                        y3="-2.08858104"
                        z3="0.44970985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.103985"
                        y3="-2.02133517"
                        z3="-0.22590579"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.75534136"
                        y3="-0.63747763"
                        z3="0.0025136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9032614"
                        y3="0.48466919"
                        z3="-0.63115574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42767809"
                        y3="0.33425718"
                        z3="-0.32430601"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.31213809"
                        y3="0.1863053"
                        z3="0.20959847"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.53171279"
                        y3="1.50058913"
                        z3="-0.55991462"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.70557048"
                        y3="-0.54065975"
                        z3="-0.81522438"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.94347481"
                        y3="2.06712672"
                        z3="-0.01344233"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.92829317"
                        y3="1.50264494"
                        z3="1.3905408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.73529778"
                        y3="-1.04994545"
                        z3="1.95179462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.69837386"
                        y3="-2.05015959"
                        z3="0.88747996"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.44207985"
                        y3="1.78560109"
                        z3="-0.52678967"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.37656454"
                        y3="0.79512831"
                        z3="-1.58553335"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.18203668"
                        y3="-1.71311328"
                        z3="-1.03564265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.12953574"
                        y3="-2.31873727"
                        z3="0.37273258"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.83815671"
                        y3="-2.20080134"
                        z3="1.54740548"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16277319"
                        y3="-2.98657943"
                        z3="0.10004787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.74692934"
                        y3="-2.82843435"
                        z3="0.17241873"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.99343968"
                        y3="-2.19671446"
                        z3="-1.3139586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77603941"
                        y3="-0.62354773"
                        z3="-0.42353704"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.85712132"
                        y3="-0.45893587"
                        z3="1.09196688"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.04119661"
                        y3="0.49924736"
                        z3="-1.73179271"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.22978726"
                        y3="1.48388024"
                        z3="-0.28890681"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.15642594"
                        y3="-1.77932421"
                        z3="0.84265885"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.36762571"
                        y3="0.34151757"
                        z3="-0.75918473"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.24214318"
                        y3="-1.39837237"
                        z3="-0.37099385"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.52242233"
                        y3="-0.76675006"
                        z3="-1.89581087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1652999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.98393"
                        y3="2.6001"
                        z3="-1.01216"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.66628"
                        y3="0.05808"
                        z3="0.49428"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.46886"
                        y3="-0.27687"
                        z3="-0.05417"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.52041"
                        y3="-0.91576"
                        z3="0.44089"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.1559"
                        y3="1.33928"
                        z3="-0.26514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.55228"
                        y3="1.23896"
                        z3="0.38149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.36398"
                        y3="-1.16989"
                        z3="0.91337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.74495"
                        y3="0.92778"
                        z3="-0.5368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.56826"
                        y3="-1.44816"
                        z3="-0.01632"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90112"
                        y3="-0.83912"
                        z3="0.16409"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.71317"
                        y3="-2.08858"
                        z3="0.44971"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.10398"
                        y3="-2.02134"
                        z3="-0.22591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.75534"
                        y3="-0.63748"
                        z3="0.00251"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.90326"
                        y3="0.48467"
                        z3="-0.63116"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42768"
                        y3="0.33426"
                        z3="-0.32431"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.31214"
                        y3="0.18631"
                        z3="0.2096"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.53171"
                        y3="1.50059"
                        z3="-0.55992"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.70557"
                        y3="-0.54066"
                        z3="-0.81522"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.94348"
                        y3="2.06713"
                        z3="-0.01344"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.92829"
                        y3="1.50265"
                        z3="1.39054"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7353"
                        y3="-1.04995"
                        z3="1.9518"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.69837"
                        y3="-2.05016"
                        z3="0.88748"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.44208"
                        y3="1.7856"
                        z3="-0.52679"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.37657"
                        y3="0.79513"
                        z3="-1.58553"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.18204"
                        y3="-1.71311"
                        z3="-1.03564"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.12954"
                        y3="-2.31874"
                        z3="0.37273"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.83816"
                        y3="-2.2008"
                        z3="1.54741"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16277"
                        y3="-2.98658"
                        z3="0.10005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.74693"
                        y3="-2.82843"
                        z3="0.17242"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.99344"
                        y3="-2.19671"
                        z3="-1.31396"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77604"
                        y3="-0.62355"
                        z3="-0.42354"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.85712"
                        y3="-0.45894"
                        z3="1.09197"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0412"
                        y3="0.49925"
                        z3="-1.73179"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.22979"
                        y3="1.48388"
                        z3="-0.28891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.15643"
                        y3="-1.77932"
                        z3="0.84266"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.36763"
                        y3="0.34152"
                        z3="-0.75919"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.24214"
                        y3="-1.39837"
                        z3="-0.37099"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.52242"
                        y3="-0.76675"
                        z3="-1.89581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1652999999999</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/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/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-18074.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=000208781-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208781</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000449 0.000096 0.091304 0.028051</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">-1.910672e-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">1340.9165732404</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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="1.983927"
                                 y3="2.600101"
                                 z3="-1.012159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.666278"
                                 y3="0.058081"
                                 z3="0.494275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.468858"
                                 y3="-0.276872"
                                 z3="-0.054172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.520405"
                                 y3="-0.915757"
                                 z3="0.440885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.155903"
                                 y3="1.339276"
                                 z3="-0.265138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.55228"
                                 y3="1.238964"
                                 z3="0.381492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.363983"
                                 y3="-1.169891"
                                 z3="0.913374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.744947"
                                 y3="0.927778"
                                 z3="-0.536796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.568262"
                                 y3="-1.448158"
                                 z3="-0.016316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.901118"
                                 y3="-0.839116"
                                 z3="0.164086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.713165"
                                 y3="-2.088581"
                                 z3="0.44971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.103985"
                                 y3="-2.021335"
                                 z3="-0.225906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.755341"
                                 y3="-0.637478"
                                 z3="0.002514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.903261"
                                 y3="0.484669"
                                 z3="-0.631156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.427678"
                                 y3="0.334257"
                                 z3="-0.324306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.312138"
                                 y3="0.186305"
                                 z3="0.209598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.531713"
                                 y3="1.500589"
                                 z3="-0.559915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.70557"
                                 y3="-0.54066"
                                 z3="-0.815224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.943475"
                                 y3="2.067127"
                                 z3="-0.013442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.928293"
                                 y3="1.502645"
                                 z3="1.390541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.735298"
                                 y3="-1.049945"
                                 z3="1.951795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.698374"
                                 y3="-2.05016"
                                 z3="0.88748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.44208"
                                 y3="1.785601"
                                 z3="-0.52679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.376565"
                                 y3="0.795128"
                                 z3="-1.585533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.182037"
                                 y3="-1.713113"
                                 z3="-1.035643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.129536"
                                 y3="-2.318737"
                                 z3="0.372733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.838157"
                                 y3="-2.200801"
                                 z3="1.547405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.162773"
                                 y3="-2.986579"
                                 z3="0.100048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.746929"
                                 y3="-2.828434"
                                 z3="0.172419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.99344"
                                 y3="-2.196714"
                                 z3="-1.313959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.776039"
                                 y3="-0.623548"
                                 z3="-0.423537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.857121"
                                 y3="-0.458936"
                                 z3="1.091967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.041197"
                                 y3="0.499247"
                                 z3="-1.731793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.229787"
                                 y3="1.48388"
                                 z3="-0.288907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.156426"
                                 y3="-1.779324"
                                 z3="0.842659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.367626"
                                 y3="0.341518"
                                 z3="-0.759185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.242143"
                                 y3="-1.398372"
                                 z3="-0.370994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.522422"
                                 y3="-0.76675"
                                 z3="-1.895811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1652999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.696297 0.000000 7.129737 2.875316 0.000000 4.076088 2.394325 5.054305 0.000000 2.342945 2.353404 4.903555 2.390921 0.000000 4.936814 1.480609 2.482103 3.753364 2.786117 0.000000 6.068347 1.473211 2.482766 2.933858 3.746283 2.474053 0.000000 5.986872 2.477972 1.485986 4.748443 3.931890 1.537057 2.900047 0.000000 6.943119 2.479315 1.477977 4.148455 4.658445 2.900189 1.546623 2.438686 0.000000 3.635742 3.693278 6.398465 1.410269 2.824075 4.919191 4.343032 5.957449 5.506142 0.000000 4.965137 4.877465 7.424126 2.486723 4.335989 6.229135 5.180387 7.195751 6.331165 1.517288 0.000000 5.144950 6.175643 8.750216 3.809063 5.184843 7.436689 6.622501 8.390450 7.696482 2.530288 1.547695 0.000000 4.380892 6.477872 9.231419 4.266649 5.013384 7.554203 7.197076 8.660010 8.363009 2.865895 2.544831 1.546448 0.000000 2.881676 5.698099 8.426460 3.814994 3.860960 6.577874 6.663444 7.661614 7.741932 2.528516 3.034175 2.546483 1.544925 0.000000 2.409171 4.184116 6.928828 2.405357 2.484859 5.110443 5.172459 6.204734 6.262839 1.375717 2.559443 2.892836 2.543442 1.514637 0.000000 3.548382 1.389668 4.190755 1.400415 1.331833 2.481104 2.558249 3.590413 3.650322 2.439685 3.792785 4.956358 5.138175 4.308767 2.795270 0.000000 1.271986 3.663235 6.278694 2.804117 1.416252 4.199249 4.947574 5.307710 5.916110 2.476864 3.911178 4.374025 3.908892 2.580970 1.489495 2.391501 0.000000 8.308521 4.288258 1.475886 6.362489 6.180099 3.813454 3.814471 2.465335 2.455584 7.675274 8.652816 9.938162 10.493271 9.665134 8.194889 5.537856 7.523971 0.000000 4.087295 2.090665 3.445802 3.895474 2.236181 1.101122 3.393243 2.194839 3.872618 4.822723 6.258491 7.302906 7.224215 6.088519 4.712372 2.499700 3.563219 4.647232 0.000000 5.577390 2.117248 2.761742 4.317874 3.504316 1.108645 2.772829 2.170720 3.331073 5.505565 6.753378 8.030210 8.095985 7.196781 5.743889 3.157791 4.867847 4.093136 1.805457 0.000000 6.661752 2.120116 2.761662 3.591721 4.356858 2.781807 1.109315 3.335246 2.173905 4.973601 5.746370 7.243050 7.751097 7.286779 5.809731 3.230367 5.569676 4.091244 3.768989 2.620681 0.000000 6.228394 2.144836 3.421526 2.531659 4.031767 3.435625 1.103893 3.883959 2.162345 3.866040 4.433373 5.908285 6.665529 6.333240 4.917131 2.717158 5.013605 4.608190 4.221823 3.793177 1.791203 0.000000 6.495580 3.425197 2.116100 5.732363 4.626999 2.166825 3.889408 1.105421 3.388412 6.899464 8.195143 9.360476 9.525966 8.446776 7.024313 4.489592 5.980680 2.662910 2.566283 2.459222 4.134829 4.923530 0.000000 5.685205 2.791760 2.165030 4.713796 3.810232 2.178445 3.336339 1.119442 2.744362 5.795331 7.038665 8.108001 8.408457 7.348679 5.957544 3.603314 5.063671 2.793201 2.478548 3.091690 4.040818 4.126473 1.799249 0.000000 6.729900 2.788423 2.163789 4.064971 4.588311 3.334610 2.182423 2.745910 1.121784 5.295440 6.091031 7.337356 8.076926 7.429354 6.013870 3.659882 5.724826 2.791317 4.107206 4.036317 3.092597 2.452195 3.753350 2.575169 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20N4O</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="-2.021154"
                                 y3="2.909915"
                                 z3="0.236395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.572168"
                                 y3="0.000292"
                                 z3="-0.586609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.362344"
                                 y3="-0.260565"
                                 z3="0.057064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.638607"
                                 y3="-0.882505"
                                 z3="-0.329826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.22135"
                                 y3="1.466393"
                                 z3="-0.171455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.486988"
                                 y3="1.153579"
                                 z3="-0.745476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.24104"
                                 y3="-1.307728"
                                 z3="-0.696357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.666336"
                                 y3="1.040401"
                                 z3="0.233745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.432762"
                                 y3="-1.386504"
                                 z3="0.286311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.018464"
                                 y3="-0.710732"
                                 z3="-0.094564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.860123"
                                 y3="-1.973155"
                                 z3="-0.086639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.252529"
                                 y3="-1.716137"
                                 z3="0.538265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.867555"
                                 y3="-0.410595"
                                 z3="-0.017437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.991011"
                                 y3="0.809369"
                                 z3="0.343324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.518006"
                                 y3="0.556639"
                                 z3="0.097333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.22013"
                                 y3="0.22342"
                                 z3="-0.355556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.594274"
                                 y3="1.724552"
                                 z3="0.061363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.587787"
                                 y3="-0.365831"
                                 z3="0.872815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.897052"
                                 y3="2.065435"
                                 z3="-0.563914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.875105"
                                 y3="1.162847"
                                 z3="-1.783923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.621003"
                                 y3="-1.444918"
                                 z3="-1.729501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.553342"
                                 y3="-2.14135"
                                 z3="-0.471133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.384894"
                                 y3="1.855237"
                                 z3="0.029611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.288927"
                                 y3="1.167616"
                                 z3="1.279942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.034347"
                                 y3="-1.394347"
                                 z3="1.334931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.974081"
                                 y3="-2.337076"
                                 z3="0.119933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.981819"
                                 y3="-2.338381"
                                 z3="-1.128249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.334464"
                                 y3="-2.775744"
                                 z3="0.47115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.913378"
                                 y3="-2.579335"
                                 z3="0.334264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.152464"
                                 y3="-1.632245"
                                 z3="1.638168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.889923"
                                 y3="-0.272853"
                                 z3="0.381724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.958771"
                                 y3="-0.491948"
                                 z3="-1.119347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.13463"
                                 y3="1.086524"
                                 z3="1.407842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.29037"
                                 y3="1.706847"
                                 z3="-0.228597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.29427"
                                 y3="-1.824698"
                                 z3="-0.512458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.272148"
                                 y3="0.462612"
                                 z3="0.617809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.105043"
                                 y3="-1.316356"
                                 z3="0.649501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.393021"
                                 y3="-0.326163"
                                 z3="1.974097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1652999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9971218 0.1999831 0.1735158</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= 11026 NPrTT= 55716 LenC2= 9700 LenP2D= 31386.</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= 220 RedAO= T EigKep= 1.15D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 213 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">-800.164984994150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.177814253591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.987170740559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.164578061154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.986763807563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.548508299406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383930238252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.553410023523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004901724117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.557650400901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004240377378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.558204123960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000553723060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.558834412584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000630288623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559059986220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225573636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559120692691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060706471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559130046964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009354273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559231228012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101181049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559231516685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559231784856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559231949653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559232006548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559232012880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559232013045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559232013125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.559232013104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-800.559232013</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.966396081784e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.545553628998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.607438215566e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   402653184 MDV=   106986146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986146 LenY=   106937305</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=  24310 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= 402652580 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=300908196.</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= 24310 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= 1.03D-14 1.00D-09 XBig12= 3.30D+02 1.10D+01.</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= 1.03D-14 1.00D-09 XBig12= 1.05D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.93D-01 4.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-04 7.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.12D-08 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.17D-12 1.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.08D-16 2.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 530 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 174.62 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">236.242 -10.723 175.401 -6.790 4.910 112.214</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">334.904 -54.779 376.395 -25.910 25.455 193.257</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">PT2592S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 17:09:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.69759 -14.05603 -14.03603 -14.00100 -13.96734 -10.01531 -9.96704 -9.95808 -9.95704 -9.93780 -9.92505 -9.92484 -9.92081 -9.91958 -9.90356 -9.90125 -9.89331 -9.88728 -0.93676 -0.89935 -0.87478 -0.84146 -0.80318 -0.76006 -0.71138 -0.69724 -0.68309 -0.66424 -0.61561 -0.60217 -0.58279 -0.56719 -0.56146 -0.52760 -0.51219 -0.49895 -0.47710 -0.46281 -0.43291 -0.42715 -0.42523 -0.41896 -0.41380 -0.40676 -0.39285 -0.38703 -0.38067 -0.37064 -0.36223 -0.35180 -0.34843 -0.34082 -0.33611 -0.32575 -0.31824 -0.31746 -0.31250 -0.31166 -0.29225 -0.28502 -0.28211 -0.26531 -0.20153 -0.19023 -0.18587 -0.17414 -0.16664</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.04056 -0.02113 0.02145 0.06382 0.07387 0.08108 0.08442 0.09145 0.09574 0.10553 0.10678 0.11000 0.11860 0.12308 0.12680 0.13539 0.13836 0.14784 0.15272 0.15703 0.15761 0.15893 0.16524 0.16830 0.17525 0.18076 0.18582 0.18860 0.19268 0.19383 0.19822 0.20586 0.21670 0.21810 0.22200 0.22640 0.23258 0.24229 0.25284 0.25769 0.26392 0.27170 0.27874 0.27914 0.29006 0.29786 0.30625 0.31394 0.31668 0.32307 0.33086 0.33330 0.33623 0.34550 0.34667 0.35798 0.36068 0.37087 0.37937 0.38575 0.39662 0.40761 0.41466 0.42371 0.42756 0.44752 0.45135 0.45932 0.46733 0.47233 0.48708 0.49592 0.50184 0.51440 0.52863 0.53666 0.54736 0.55848 0.57060 0.60465 0.62255 0.63686 0.65350 0.66092 0.68335 0.71657 0.72440 0.76046 0.77288 0.81029 0.81884 0.82390 0.83272 0.84523 0.86660 0.88157 0.88727 0.89383 0.91563 0.92180 0.93109 0.95144 0.96800 0.97389 0.98490 0.99489 1.01381 1.02167 1.04549 1.05092 1.06867 1.09206 1.10629 1.11231 1.12157 1.12561 1.13441 1.14228 1.14988 1.16973 1.18396 1.20143 1.20882 1.22521 1.23996 1.27668 1.28159 1.37909 1.41965 1.43018 1.48184 1.49337 1.49819 1.52315 1.74480 22.36760 22.44467 22.48598 22.54858 22.55750 22.57108 22.58707 22.60882 22.61108 22.65722 22.66594 22.68281 22.76010 31.47242 31.51269 31.53257 31.57840 41.60642</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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.257350 -0.165312 -0.065032 -0.473485 -0.072886 -0.368696 -0.381306 -0.376152 -0.348480 0.313766 -0.523131 -0.399119 -0.416710 -0.492607 0.025811 0.215387 -0.061081 -0.614372 0.290495 0.215786 0.234888 0.176368 0.219843 0.202449 0.186483 0.215115 0.236039 0.219206 0.209586 0.213797 0.211317 0.204760 0.228092 0.254227 0.298522 0.228955 0.222560 0.192265</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.257350 -0.165312 -0.065032 -0.174963 -0.072886 0.137585 0.029951 0.046140 0.053118 0.313766 -0.067886 0.024263 -0.000633 -0.010288 0.025811 0.215387 -0.061081 0.029408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04882347e+00 -3.28871199e+00 -5.52629914e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36241836e+02 -1.07231729e+01 1.75400583e+02 -6.78963652e+00 4.90958150e+00 1.12213731e+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">-24.2751 -4.8143 -0.0003 0.0003 0.0003 6.0936 13.2282 36.4010 58.7125</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">-17.0280 35.8569 58.6600 99.1552 110.5152 144.9744 166.7045 173.3488 204.7891 230.2696 259.8622 272.1248 285.4820 294.1584 325.1233 328.4419 388.1709 403.6907 440.6647 455.3099 469.4901 501.3241 514.6232 517.1211 542.9287 571.7921 616.6679 652.9882 684.0161 710.5076 745.5773 750.0874 824.9148 829.0803 837.6332 859.6519 904.0977 911.5363 932.3065 957.0358 978.3216 1000.0538 1034.0384 1046.2810 1064.8475 1074.2491 1081.9207 1092.5794 1099.5277 1123.5095 1133.0516 1146.8351 1149.7315 1164.3953 1176.5586 1199.7231 1203.1103 1234.7433 1241.1669 1247.2153 1269.7192 1281.7469 1291.0862 1295.0575 1333.9636 1335.5762 1341.3719 1348.3669 1351.5098 1359.0440 1364.6506 1372.8219 1425.7154 1430.9996 1435.3922 1452.0521 1453.8821 1455.3796 1460.4892 1461.4337 1463.8959 1470.2564 1473.3236 1475.9872 1481.4310 1548.5948 1596.6913 1667.6234 2838.8122 2861.2832 2874.5469 2952.0610 2969.5916 2973.7566 2979.3883 2980.8806 2985.6560 3003.7756 3022.0175 3027.4505 3039.4565 3040.8481 3045.5427 3054.8649 3060.2773 3079.7168 3094.4195 3551.7425</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.9010 3.3392 3.4746 3.0239 3.6247 3.3924 5.7746 2.8105 1.7402 1.4674 3.3928 3.0462 3.1294 2.1716 2.4013 2.1466 2.8842 2.2559 3.6739 4.2165 2.7024 2.5046 2.6176 1.6895 5.7150 3.7279 2.4169 3.5454 10.2519 4.1652 4.1747 4.4046 1.7985 2.8913 1.6283 2.7671 1.5298 2.6211 2.1121 3.5840 2.3673 2.5144 2.8139 1.6899 1.7953 1.8782 1.8928 2.1379 2.2845 1.6411 1.1584 2.5982 2.7418 1.6222 2.1791 1.2088 2.4147 1.5460 1.7141 1.6671 1.8245 1.5351 1.5625 1.4573 1.3105 1.3564 1.4479 1.3558 1.6826 1.6883 1.4096 1.4233 3.1939 1.2577 3.7051 1.1024 1.0859 1.1058 1.0859 1.0800 1.1180 1.0984 1.1014 1.1013 1.0529 5.8498 5.4119 6.9274 1.0700 1.0630 1.0630 1.0591 1.0652 1.0683 1.0667 1.0625 1.0697 1.0911 1.0740 1.0886 1.0921 1.0903 1.0992 1.1039 1.0955 1.1009 1.0962 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0007 0.0025 0.0070 0.0175 0.0261 0.0420 0.0946 0.0498 0.0430 0.0458 0.1350 0.1329 0.1503 0.1107 0.1496 0.1364 0.2560 0.2166 0.4203 0.5150 0.3510 0.3709 0.4084 0.2662 0.9925 0.7181 0.5415 0.8907 2.8261 1.2389 1.3673 1.4601 0.7211 1.1710 0.6731 1.2048 0.7368 1.2832 1.0816 1.9341 1.3349 1.4816 1.7727 1.0900 1.1994 1.2770 1.3054 1.5036 1.6272 1.2205 0.8762 2.0134 2.1354 1.2959 1.7773 1.0251 2.0593 1.3887 1.5558 1.5279 1.7330 1.4859 1.5345 1.4400 1.3740 1.4256 1.5349 1.4524 1.8108 1.8372 1.5466 1.5804 3.8251 1.5175 4.4977 1.3695 1.3524 1.3801 1.3647 1.3590 1.4116 1.3989 1.4086 1.4136 1.3614 8.2654 8.1291 11.3505 5.0804 5.1277 5.1750 5.4381 5.5343 5.5662 5.5790 5.5625 5.6179 5.8004 5.7791 5.8783 5.9442 5.9400 6.0069 6.0697 6.0451 6.1518 6.1844 8.0016</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.5891 1.9217 0.0521 1.7754 1.6736 2.0883 2.4508 1.7791 1.2505 1.9058 1.5355 5.4176 3.5854 7.6813 9.9464 1.4768 2.3557 0.1549 0.9483 0.8022 0.6790 12.9296 27.4215 38.9666 3.0563 0.4161 3.2449 1.9475 4.8051 4.3908 0.2526 12.2708 6.6159 3.3471 0.0600 24.5463 3.5715 5.7433 0.3235 39.7823 10.3373 74.6130 5.4896 7.4022 12.5267 1.5029 3.2818 8.1674 1.9194 7.5282 3.2656 33.1942 10.0815 5.6789 4.4329 9.3342 4.9605 25.6512 5.8165 9.7167 129.2470 49.4628 59.2234 110.7687 1.7350 3.3945 2.7160 10.9285 0.3608 6.1934 3.7584 0.8511 54.3271 7.2321 81.5233 2.2543 8.1597 18.7725 7.3607 44.2445 21.7046 8.0663 13.3712 11.0634 9.5590 923.9711 432.9568 115.1092 62.9466 51.3926 174.7050 34.0383 44.9249 17.5688 64.7554 40.6750 18.2103 43.5796 47.3387 59.1130 23.7014 50.7181 53.4753 62.5677 45.1480 30.9419 10.2131 16.2261</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="107">51.59 84.40 142.66 159.01 208.59 239.85 249.41 294.65 331.31 373.88 391.53 410.74 423.23 467.78 472.55 558.49 580.82 634.02 655.09 675.49 721.29 740.43 744.02 781.15 822.68 887.25 939.50 984.15 1022.26 1072.72 1079.21 1186.87 1192.86 1205.17 1236.85 1300.79 1311.50 1341.38 1376.96 1407.58 1438.85 1487.75 1505.36 1532.08 1545.60 1556.64 1571.98 1581.97 1616.48 1630.21 1650.04 1654.21 1675.30 1692.80 1726.13 1731.01 1776.52 1785.76 1794.46 1826.84 1844.15 1857.58 1863.30 1919.27 1921.59 1929.93 1940.00 1944.52 1955.36 1963.43 1975.18 2051.28 2058.89 2065.21 2089.18 2091.81 2093.96 2101.32 2102.67 2106.22 2115.37 2119.78 2123.61 2131.45 2228.08 2297.28 2399.34 4084.41 4116.74 4135.83 4247.35 4272.57 4278.57 4286.67 4288.82 4295.69 4321.76 4348.00 4355.82 4373.09 4375.10 4381.85 4395.26 4403.05 4431.02 4452.17 5110.16</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.322672</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.338422</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.339366</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.279960</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-800.236560</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-800.220810</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-800.219866</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-800.279272</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.665</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.029</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.496</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">210.585</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">57.704</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.106</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.476</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.471</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.260</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.737</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.883</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.472</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.399</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.877</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.583</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.501</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.450</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.284</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.268</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.495</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.007</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.462</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.949</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.381</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.349</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.780</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.318</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.739</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.655</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.218</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.155</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.092</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.501</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.997</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.442561e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.645973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.236525</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.617280e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.790482</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.030493</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.153661e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.186563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.850257</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.466583e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.668929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.355776</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000208781</scalar>
                  </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">2.6658 -8.3591 -0.1405</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7750</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.5234 3.5481 -0.3581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8381 -11.5548 -1.2834 11.5234 3.5481 -0.3581</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.7471 -71.5297 -0.3252 43.5948 -18.2046 22.4812 -0.5802 0.3799 -8.8891 -0.0705</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6424.4140 -1431.7912 -293.2734 53.0476 95.2935 100.7713 -7.6510 -10.0423 5.3960 -1329.9131 -1193.6245 -264.0377 -11.1628 6.3760 -1.8648</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-800.559232</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.705E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.638E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3226721</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3384217</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1240276 -3.155429 0.8357876</array>
                  <array dataType="xsd:double"
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                        inline="InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,12,14,11,8,9,6,7,15,10,17,16,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,11.3,12.3,13.3,15.2,18.1/rA:38O1NNNN2CCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s4;s10;s11;s12;s13;s10s14;s2s4s5;s1s5s15;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
