<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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="-2.86343"
                        y3="-1.71361"
                        z3="-0.56103"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.10923"
                        y3="0.43064"
                        z3="0.52461"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.92962"
                        y3="0.1867"
                        z3="-0.03493"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.61146"
                        y3="-0.01438"
                        z3="0.94498"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.82174"
                        y3="-1.24865"
                        z3="-0.18681"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.29561"
                        y3="0.72873"
                        z3="0.45678"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.52469"
                        y3="1.06988"
                        z3="0.33246"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-8.70405"
                        y3="0.75516"
                        z3="-0.54744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93449"
                        y3="1.63723"
                        z3="0.1901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64651"
                        y3="-0.76099"
                        z3="-0.21218"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.38559"
                        y3="1.39562"
                        z3="0.65395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.09882"
                        y3="-1.02997"
                        z3="0.22456"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.33516"
                        y3="0.65882"
                        z3="0.20082"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.16384"
                        y3="-0.26327"
                        z3="1.1244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.32871"
                        y3="0.03936"
                        z3="-0.10578"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.18952"
                        y3="1.16829"
                        z3="-0.20561"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.54697"
                        y3="0.95743"
                        z3="-0.41686"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.35347"
                        y3="-0.77141"
                        z3="0.04962"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.14932"
                        y3="-1.41321"
                        z3="-0.3998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.0501"
                        y3="-0.34532"
                        z3="-0.51874"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.80028"
                        y3="-0.41307"
                        z3="-0.11392"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.63515"
                        y3="-1.26659"
                        z3="-0.87192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.97078"
                        y3="-0.92627"
                        z3="-1.02362"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.41963"
                        y3="0.27487"
                        z3="-0.41211"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.52156"
                        y3="2.51129"
                        z3="0.7383"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92156"
                        y3="1.88599"
                        z3="-0.89375"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.60049"
                        y3="-0.64212"
                        z3="-1.31734"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.02111"
                        y3="-1.64462"
                        z3="0.0445"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.00545"
                        y3="2.28516"
                        z3="0.40384"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.41154"
                        y3="1.26711"
                        z3="1.76055"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1365"
                        y3="-1.3176"
                        z3="1.29843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.50898"
                        y3="-1.88817"
                        z3="-0.35875"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.60192"
                        y3="1.71934"
                        z3="0.39524"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.59116"
                        y3="0.46161"
                        z3="-0.86292"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.94043"
                        y3="-1.33464"
                        z3="0.90037"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.89313"
                        y3="-0.09047"
                        z3="2.18976"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.00853"
                        y3="0.80195"
                        z3="1.40661"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.78793"
                        y3="2.17455"
                        z3="-0.13785"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.22218"
                        y3="1.80941"
                        z3="-0.50328"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.48864"
                        y3="-2.45447"
                        z3="-0.46587"/>
                  <atom elementType="H"
                        id="a41"
                        x3="9.10581"
                        y3="-0.52555"
                        z3="-0.68325"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.21219"
                        y3="-2.17246"
                        z3="-1.32132"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.64844"
                        y3="-1.5506"
                        z3="-1.59895"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.4326"
                        y3="0.16268"
                        z3="-0.90399"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.99071"
                        y3="1.5645"
                        z3="-0.01454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C16H21N7O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2174999999998</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/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/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-32263.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=000218414.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000218414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">18 9 10 13 11 12 15 14 18 37 15 19 7 21 24 24 44 45 11 25 26 12 27 28 29 30 31 32 14 33 34 35 36 16 17 38 20 39 21 20 40 41 22 23 42 24 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2251 1.4996 1.5005 1.4977 1.494 1.4959 1.4086 1.4798 1.3876 1.0184 1.3815 1.3546 1.2816 1.3692 1.4097 1.3779 1.0045 1.0105 1.5425 1.1113 1.1121 1.5402 1.1125 1.1126 1.1127 1.1143 1.1124 1.1158 1.546 1.1107 1.1117 1.1171 1.1127 1.4232 1.3899 1.0855 1.4002 1.0905 1.4995 1.4021 1.0971 1.0835 1.4142 1.3866 1.0961 1.4206 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">9 9 10 11 11 12 14 14 18 15 7 6 24 24 44 2 2 2 11 11 25 2 2 2 12 12 27 3 3 3 9 9 29 3 3 3 10 10 31 2 2 2 14 14 33 4 4 4 13 13 35 3 3 5 15 15 17 16 16 20 1 1 4 5 5 20 17 17 19 6 6 18 21 21 23 22 22 24 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 13 13 12 15 15 18 37 37 19 21 24 44 45 45 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 5 16 16 17 38 38 20 39 39 4 21 21 20 40 40 19 41 41 18 22 22 23 42 42 24 43 43 8 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">109.4145 111.0952 111.11 112.0803 118.0028 118.3765 120.638 117.4699 121.4203 118.1791 121.9035 120.6594 120.3547 119.458 116.9909 108.9416 108.5609 113.0154 108.9301 109.8196 107.488 109.6996 112.8372 108.4318 109.8376 109.0217 106.9055 109.3087 109.9014 110.8614 109.3451 109.7921 107.6041 109.4174 111.0358 109.3128 110.5386 109.4324 107.0587 107.2731 109.8312 113.6968 109.6448 110.0224 106.3527 110.5871 109.429 109.1457 110.183 110.423 106.9956 117.0601 121.4203 121.3048 118.7539 120.4752 120.7594 120.2081 119.8827 119.9092 121.8259 121.0245 117.1274 123.3977 115.3323 121.2675 118.1375 121.0567 120.8057 120.1913 120.8718 118.9354 118.6291 119.3888 121.9821 117.6939 121.1835 121.1194 116.5545 120.238 123.1573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 18 18 18 37 37 37 14 14 37 37 19 19 15 15 21 7 7 6 6 44 44 45 45 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 5 5 15 15 38 38 16 16 39 39 1 1 4 4 5 5 40 40 6 6 18 18 21 21 42 42 22 22 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 18 18 18 18 15 15 19 19 7 21 21 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">11 25 26 11 25 26 12 27 28 12 27 28 14 33 34 14 33 34 9 29 30 9 29 30 10 31 32 10 31 32 5 16 5 16 13 35 36 13 35 36 1 21 1 21 3 16 20 40 24 18 22 8 23 7 23 7 23 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 17 38 17 38 20 39 20 39 19 41 19 41 6 22 6 22 17 41 17 41 23 42 23 42 24 43 24 43 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-61.804 179.7037 60.5572 175.1533 56.661 -62.4855 61.2423 -61.5702 -179.7955 -175.7238 61.4637 -56.7615 -154.0815 -34.9772 84.0447 83.8564 -157.0393 -38.0174 -57.7085 -177.7174 63.455 159.4844 39.4755 -79.3521 56.7728 -65.5116 176.5959 -160.5725 77.143 -40.7494 152.5606 -32.6987 12.1042 -173.1551 93.3716 -28.1823 -144.9614 -78.8577 159.5884 42.8093 4.3056 -177.3927 176.2243 -5.474 173.0566 -1.6906 1.1469 -179.4262 -0.3556 179.651 0.1063 -176.8145 0.6904 -167.8717 14.7032 -8.6742 173.9007 59.3431 179.6931 -62.4671 177.6035 -62.0466 55.7932 -64.9257 55.4243 173.2641 -57.7408 64.8406 -177.4905 66.8295 -170.5891 -52.9202 -176.3391 -53.7576 63.9113 175.2609 -63.6313 54.3499 56.0368 177.1446 -64.8742 -60.5956 60.5122 178.4934 -173.1532 5.6217 1.3645 -179.8606 -0.4454 179.5689 -179.2167 0.7976 -0.0922 -179.9943 179.8935 -0.0086 -172.6666 6.8868 9.0172 -171.4294 -0.2633 179.639 -179.6573 0.2451 -0.1896 179.7586 -179.7399 0.2082 0.5068 179.8651 -179.4399 -0.0817 -0.7552 176.5788 179.8862 -2.7799</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17391 NPrTT= 88977 LenC2= 12662 LenP2D= 39358.</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= 282 RedAO= T EigKep= 1.41D-03 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 14 out of a maximum of 254</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="129">0.00067 0.00209 0.00425 0.00495 0.00569 0.00746 0.00756 0.00782 0.00975 0.01007 0.01385 0.01548 0.01777 0.01794 0.01832 0.01875 0.01891 0.01974 0.01983 0.01998 0.02050 0.02069 0.02075 0.02118 0.02121 0.02158 0.02165 0.02271 0.02567 0.03350 0.04050 0.04127 0.04409 0.04570 0.04745 0.05100 0.05328 0.05392 0.05489 0.05632 0.06004 0.06189 0.07834 0.08766 0.08875 0.08953 0.08962 0.09045 0.09298 0.09442 0.09955 0.12602 0.12696 0.12842 0.14504 0.15013 0.15595 0.15999 0.16000 0.16001 0.16001 0.16026 0.16054 0.16075 0.16999 0.18244 0.21288 0.21394 0.22027 0.22142 0.22417 0.22457 0.22837 0.23629 0.24040 0.24314 0.24749 0.24953 0.25421 0.25494 0.26580 0.27274 0.28179 0.28513 0.30488 0.30599 0.31370 0.31954 0.32025 0.32138 0.32195 0.32334 0.32355 0.32365 0.32395 0.32427 0.32453 0.32485 0.32533 0.32594 0.33069 0.34000 0.34124 0.34497 0.34779 0.35205 0.35235 0.35353 0.35726 0.38764 0.39614 0.40458 0.42229 0.43370 0.43930 0.44128 0.44787 0.44970 0.45907 0.46176 0.46606 0.47624 0.47748 0.49381 0.49600 0.49980 0.53103 0.59492 0.88053</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27969355D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173649 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000057 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A77 A78 A79 A80 A81 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 D112 D113 D114 D115 D116</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">0.000040 0.000007 0.006689 0.001736</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.950338e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">18 9 10 13 11 12 15 14 18 37 15 19 7 21 24 24 44 45 11 25 26 12 27 28 29 30 31 32 14 33 34 35 36 16 17 38 20 39 21 20 40 41 22 23 42 24 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2749 1.481 1.4875 1.4808 1.4714 1.4793 1.3951 1.4653 1.3754 1.0273 1.3781 1.3592 1.3605 1.3705 1.3916 1.3758 1.0156 1.0188 1.5439 1.106 1.1203 1.5368 1.1189 1.1039 1.1012 1.1117 1.1112 1.1003 1.5513 1.107 1.1168 1.1035 1.1042 1.4357 1.4054 1.0927 1.4176 1.096 1.5066 1.4112 1.0971 1.0933 1.4202 1.3957 1.0935 1.4317 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">9 9 10 11 11 12 14 14 18 15 7 6 24 24 44 2 2 2 11 11 25 2 2 2 12 12 27 3 3 3 9 9 29 3 3 3 10 10 31 2 2 2 14 14 33 4 4 4 13 13 35 3 3 5 15 15 17 16 16 20 1 1 4 5 5 20 17 17 19 6 6 18 21 21 23 22 22 24 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 13 13 12 15 15 18 37 37 19 21 24 44 45 45 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 5 16 16 17 38 38 20 39 39 4 21 21 20 40 40 19 41 41 18 22 22 23 42 42 24 43 43 8 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">109.8051 113.4683 113.192 114.0127 123.9698 120.9521 122.397 121.8272 115.755 118.893 120.6674 118.7264 122.0802 117.8333 120.0862 110.5651 108.9275 111.8486 108.7979 108.5784 108.0453 110.3662 110.9643 109.4196 109.3701 108.9738 107.6845 110.5871 110.5246 110.1692 108.4457 108.7292 108.321 110.6998 109.4198 107.638 108.8072 111.4477 108.7892 111.1033 108.4283 112.4839 108.7814 108.7345 107.1732 112.2864 107.2712 109.8537 109.9086 109.0759 108.3609 116.1833 123.0764 120.7391 118.9563 121.6944 119.3446 120.2628 119.3792 120.3561 124.5464 121.438 114.0141 124.0337 115.2349 120.7313 117.1025 121.9307 120.9643 116.9989 122.3631 120.638 118.2328 118.6654 123.1018 117.4979 121.6215 120.8806 114.4924 122.5123 122.9953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 18 18 18 37 37 37 14 14 37 37 19 19 15 15 21 7 7 6 6 44 44 45 45 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 5 5 15 15 38 38 16 16 39 39 1 1 4 4 5 5 40 40 6 6 18 18 21 21 42 42 22 22 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 18 18 18 18 15 15 19 19 7 21 21 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">11 25 26 11 25 26 12 27 28 12 27 28 14 33 34 14 33 34 9 29 30 9 29 30 10 31 32 10 31 32 5 16 5 16 13 35 36 13 35 36 1 21 1 21 3 16 20 40 24 18 22 8 23 7 23 7 23 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 17 38 17 38 20 39 20 39 19 41 19 41 6 22 6 22 17 41 17 41 23 42 23 42 24 43 24 43 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-59.7316 -179.236 61.403 172.4857 52.9814 -66.3796 59.8375 -61.5684 179.7455 -172.2266 66.3675 -52.3185 -154.5814 -35.0861 83.2558 79.4135 -161.0912 -42.7493 -52.2956 -172.3962 67.9282 139.4477 19.347 -100.3285 52.5732 -67.3366 174.5996 -138.7778 101.3125 -16.7514 177.7006 -2.696 10.2207 -170.1759 95.1135 -25.7381 -143.3181 -83.1622 155.9862 38.4062 1.1273 -179.3192 179.5007 -0.9458 178.5102 -1.1031 0.1749 -179.9429 0.0189 -179.9773 0.0495 179.98 -0.0671 -179.8429 0.2044 -0.0591 179.9882 55.3309 176.6696 -65.7509 174.9133 -63.748 53.8315 -67.724 53.6147 171.1942 -55.4098 64.8663 -175.1757 66.9378 -172.7861 -52.8282 -175.5862 -55.3101 64.6478 -178.0434 -58.723 59.9447 62.6723 -178.0073 -59.3396 -53.7286 65.5918 -175.7405 -178.3384 2.4544 1.2475 -177.9597 -0.4566 -179.9651 178.7695 -0.7389 -0.4189 -179.8365 179.0847 -0.3329 -179.3696 0.6041 1.0615 -178.9649 0.5896 -179.9868 -179.2864 0.1372 -0.0694 179.9434 179.9584 -0.0289 0.0214 -179.9823 -179.9919 0.0043 0.0456 179.9946 -179.9506</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.863433"
                                 y3="-1.713614"
                                 z3="-0.561029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.109227"
                                 y3="0.430642"
                                 z3="0.524605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.929617"
                                 y3="0.186704"
                                 z3="-0.034931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.611456"
                                 y3="-0.014381"
                                 z3="0.944981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.821735"
                                 y3="-1.248654"
                                 z3="-0.186807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.295615"
                                 y3="0.728728"
                                 z3="0.456777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.524692"
                                 y3="1.069878"
                                 z3="0.332461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-8.704046"
                                 y3="0.755163"
                                 z3="-0.547438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.934489"
                                 y3="1.637232"
                                 z3="0.190095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.646513"
                                 y3="-0.760993"
                                 z3="-0.212175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.385592"
                                 y3="1.395617"
                                 z3="0.653954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.098821"
                                 y3="-1.029968"
                                 z3="0.224559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.335158"
                                 y3="0.65882"
                                 z3="0.200821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.163844"
                                 y3="-0.263271"
                                 z3="1.124399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.328715"
                                 y3="0.039362"
                                 z3="-0.10578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.189519"
                                 y3="1.168294"
                                 z3="-0.205614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.546974"
                                 y3="0.957427"
                                 z3="-0.416863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.353475"
                                 y3="-0.771412"
                                 z3="0.049615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.149318"
                                 y3="-1.413209"
                                 z3="-0.399803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.050098"
                                 y3="-0.345316"
                                 z3="-0.51874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.800282"
                                 y3="-0.413066"
                                 z3="-0.113922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.635148"
                                 y3="-1.266588"
                                 z3="-0.871918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.970779"
                                 y3="-0.926273"
                                 z3="-1.023623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.419628"
                                 y3="0.274874"
                                 z3="-0.41211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.521558"
                                 y3="2.511293"
                                 z3="0.738297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.921558"
                                 y3="1.885994"
                                 z3="-0.893752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.600488"
                                 y3="-0.642118"
                                 z3="-1.317342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.021113"
                                 y3="-1.644615"
                                 z3="0.044496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.005452"
                                 y3="2.285162"
                                 z3="0.403842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.411544"
                                 y3="1.267114"
                                 z3="1.760553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.136502"
                                 y3="-1.317599"
                                 z3="1.298431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.508978"
                                 y3="-1.888173"
                                 z3="-0.358751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.601923"
                                 y3="1.719336"
                                 z3="0.395242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.59116"
                                 y3="0.461613"
                                 z3="-0.862924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.940431"
                                 y3="-1.334641"
                                 z3="0.900365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.893129"
                                 y3="-0.090465"
                                 z3="2.189759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.008527"
                                 y3="0.801948"
                                 z3="1.406606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.787927"
                                 y3="2.174549"
                                 z3="-0.137846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.22218"
                                 y3="1.809408"
                                 z3="-0.503276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.488637"
                                 y3="-2.454474"
                                 z3="-0.46587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.105812"
                                 y3="-0.525551"
                                 z3="-0.683251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.212194"
                                 y3="-2.172456"
                                 z3="-1.321315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.648442"
                                 y3="-1.550603"
                                 z3="-1.598946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.432597"
                                 y3="0.162682"
                                 z3="-0.903994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.990706"
                                 y3="1.564498"
                                 z3="-0.014538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H21N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2174999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.643109 0.000000 7.073437 2.885686 0.000000 2.284502 3.770709 6.617122 0.000000 8.705652 5.053105 2.379796 8.597853 0.000000 3.593949 6.412134 9.254214 2.827590 11.310160 0.000000 4.685186 7.663045 10.497978 4.106606 12.572967 1.281588 0.000000 6.340962 9.876989 12.656826 6.319744 14.667776 3.553385 2.371255 0.000000 5.900204 1.499605 2.476934 4.895232 4.856035 7.291838 8.479381 10.700487 0.000000 4.622640 1.500505 2.478328 4.475125 4.203681 7.131613 8.391502 10.466384 2.448721 0.000000 7.084759 2.475832 1.493987 6.167445 3.692403 8.709017 9.920846 12.166054 1.542479 2.902678 0.000000 6.052520 2.486341 1.495944 5.844458 2.762482 8.579831 9.850533 11.962038 2.910466 1.540222 2.479936 0.000000 3.549793 1.497715 4.297299 2.487671 6.457247 4.967548 6.204565 8.402825 2.471579 2.472540 3.819971 3.826850 0.000000 2.798708 2.451147 5.243078 1.479769 7.175553 4.301315 5.580604 7.790179 3.752933 3.151549 4.865244 4.423556 1.545952 0.000000 8.389962 4.284223 1.408618 8.009576 1.381528 10.661524 11.906186 14.057945 3.763177 3.769682 2.488443 2.494999 5.705891 6.615002 0.000000 9.507242 5.185240 2.469779 8.954315 2.444843 11.512614 12.725972 14.903214 4.299043 4.935696 2.941520 3.817043 6.557146 7.608565 1.423179 0.000000 10.748573 6.527515 3.718220 10.295277 2.810012 12.874302 14.092052 16.252803 5.685993 6.149008 4.319231 4.913983 7.911934 8.929946 2.420803 1.389883 0.000000 1.225060 4.646101 7.346330 1.387576 9.190655 2.487591 3.677903 5.596027 5.812389 5.006848 7.104665 6.459844 3.343451 2.491556 8.721349 9.741475 11.046550 0.000000 10.018554 6.382556 3.613769 9.951777 1.354593 12.656934 13.916913 16.001649 6.070223 5.544498 4.813059 4.116215 7.789187 8.529608 2.347553 2.760993 2.403817 10.531977 0.000000 10.999054 7.061612 4.182760 10.766649 2.427303 13.424353 14.668054 16.790272 6.467891 6.424381 5.115044 5.053354 8.475764 9.359667 2.779287 2.418846 1.400233 11.425676 1.402122 0.000000 2.375440 6.003487 8.750834 2.463977 10.655082 1.369214 2.317751 4.097813 7.046509 6.456924 8.418403 7.930382 4.602753 3.844419 10.139099 11.103370 12.426776 1.499469 11.994789 12.856933 0.000000 2.824693 7.093480 9.710681 3.743242 11.477363 2.421157 2.775048 3.689295 8.176763 7.328948 9.528346 8.805706 5.740023 4.998448 11.067916 12.091127 13.376160 2.510071 12.794021 13.720767 1.414234 0.000000 4.207635 8.338149 11.001585 4.869358 12.823908 2.781508 2.454094 2.461340 9.346040 8.656991 10.745225 10.147194 6.931324 6.226882 12.371436 13.351022 14.652018 3.776336 14.142256 15.040584 2.408733 1.386629 0.000000 4.973447 8.581554 11.355853 5.004386 13.330626 2.339312 1.409726 1.377941 9.471968 9.127317 10.915372 10.618179 7.121293 6.464155 12.754197 13.640004 14.982159 4.223921 14.666423 15.482520 2.724546 2.402477 1.420622 0.000000 6.226254 2.131851 3.435163 4.848046 5.786583 7.051995 8.184407 10.454668 1.111315 3.409819 2.174044 3.910526 2.677299 3.880549 4.617072 4.948179 6.328865 5.917464 6.954759 7.236172 7.017394 8.251280 9.329577 9.288154 0.000000 5.997001 2.188531 2.767212 5.247912 5.053432 7.433087 8.573726 10.691219 1.112103 2.747133 2.186152 3.337574 2.792277 4.267550 3.954702 4.382250 5.721448 5.981448 6.201468 6.532869 7.146814 8.187982 9.327345 9.491335 1.792926 0.000000 4.652602 2.187446 2.785025 4.822098 4.411907 7.251410 8.465892 10.427299 2.753064 1.112494 3.350368 2.184694 2.782801 3.707716 3.978941 5.056949 6.223351 5.140723 5.676793 6.505638 6.516943 7.276180 8.581004 9.111685 3.765087 2.583382 0.000000 3.932063 2.131891 3.437940 4.082168 4.822474 6.760457 8.024373 10.034343 3.409688 1.112561 3.899386 2.174186 2.677634 2.801489 4.627504 5.889604 7.040620 4.460889 6.148646 7.170219 5.952348 6.729675 8.094889 8.668278 4.243039 3.762487 1.787534 0.000000 8.006420 3.441213 2.145180 7.025966 4.016915 9.430543 10.600280 12.836556 2.180456 3.901683 1.112687 3.441542 4.639731 5.808213 2.656004 2.527643 3.870247 7.976335 4.920131 4.912202 9.224395 10.352954 11.525130 11.629251 2.516491 2.487107 4.161165 4.947581 0.000000 7.324604 2.743705 2.158576 6.211595 3.991281 8.820675 10.040276 12.344085 2.187468 3.334698 1.114337 2.780946 4.103725 4.866307 2.943827 3.404809 4.683890 7.269689 5.081557 5.413990 8.588990 9.756648 10.970652 11.091406 2.482949 3.106188 4.049510 4.139707 1.797168 0.000000 6.293937 2.786574 2.160975 5.904433 3.069391 8.717593 9.998591 12.161503 3.377021 2.193583 2.799810 1.112363 4.142874 4.431125 2.935805 4.214585 5.250737 6.631566 4.358421 5.328308 8.112057 9.036308 10.377967 10.811744 4.193114 4.067525 3.107713 2.480759 3.812512 2.640066 0.000000 6.378010 3.451960 2.141708 6.532268 2.405700 9.221394 10.483433 12.497231 3.899837 2.181925 3.438615 1.115794 4.645178 5.164814 2.662861 4.068260 4.940266 6.964710 3.671424 4.798726 8.442730 9.179583 10.544791 11.140738 4.950622 4.129221 2.472627 2.532074 4.271388 3.802207 1.791799 0.000000 4.220667 2.146043 4.803006 2.710389 7.100079 4.797482 5.958601 8.213566 2.546019 3.402419 4.008990 4.613384 1.110701 2.185899 6.184319 6.840202 8.224630 3.727509 8.398016 8.941791 4.736307 5.987887 7.040934 7.015653 2.292172 2.838527 3.655137 3.751458 4.641997 4.263390 4.900464 5.521063 0.000000 3.160060 2.194883 4.604191 2.752578 6.671384 4.893348 6.083234 8.124323 2.978226 2.631619 4.357504 4.125941 1.111747 2.191547 5.983016 6.849019 8.165417 3.159662 7.977746 8.685674 4.363803 5.331845 6.530819 6.845881 3.350921 2.888523 2.495604 2.803396 5.104789 4.853154 4.661815 4.752559 1.779035 0.000000 2.444837 2.731029 5.187161 2.130118 6.849542 4.839617 6.106406 8.169280 4.195435 2.873864 5.121475 4.106714 2.197636 1.117112 6.496338 7.637019 8.889584 2.619882 8.193940 9.155448 4.095916 5.018564 6.342995 6.803905 4.569340 4.667154 3.442976 2.162464 6.149087 5.142834 4.096356 4.657146 3.113922 2.541202 0.000000 3.752805 2.655884 5.318359 2.123184 7.216569 4.801686 6.042388 8.319721 3.870273 3.559308 4.782739 4.547564 2.197415 1.112718 6.633076 7.581965 8.895386 3.331247 8.551984 9.347846 4.547182 5.765750 6.925477 7.035509 3.834919 4.619188 4.338456 3.268311 5.729677 4.534032 4.305607 5.394924 2.565243 3.116865 1.792414 0.000000 3.196982 4.227492 7.112974 1.018409 9.204209 2.477561 3.686325 6.021579 5.158586 5.170361 6.465577 6.484817 2.936206 2.148764 8.507553 9.345454 10.712974 2.106152 10.552339 11.283455 2.645496 4.045942 4.959053 4.800349 4.887757 5.547300 5.545109 4.907037 7.238878 6.446625 6.501197 7.268501 2.766984 3.333205 3.016341 2.425827 0.000000 9.494363 5.036893 2.723130 8.747203 3.423720 11.193251 12.371017 14.567076 3.904515 5.076834 2.646676 4.198995 6.316985 7.474179 2.184245 1.085550 2.157193 9.606199 3.846299 3.407670 10.899839 11.952695 13.159950 13.346291 4.368401 3.950122 5.182612 6.110792 1.866247 3.174044 4.613897 4.663488 6.428187 6.644745 7.659184 7.428630 9.035871 0.000000 11.632104 7.317898 4.612875 11.081125 3.900517 13.594865 14.789036 16.959083 6.328149 7.066194 4.990289 5.902593 8.663004 9.748988 3.415144 2.152055 1.090524 11.872746 3.398088 2.161640 13.216486 14.199408 15.446058 15.717165 6.850729 6.313175 7.107706 8.005354 4.339355 5.344270 6.236060 5.992267 8.870188 8.923052 9.788191 9.692823 11.436407 2.488464 0.000000 10.378983 7.071196 4.452881 10.486011 2.076160 13.206860 14.471758 16.507919 6.929712 6.087910 5.736914 4.666518 8.446825 9.066187 3.318757 3.857446 3.412752 10.984071 1.097149 2.183250 12.462293 13.183690 14.550643 15.156141 7.855883 7.072136 6.219320 6.537982 5.945849 5.952299 4.831803 4.021176 9.144362 8.599089 8.612190 9.104664 11.149031 4.942456 4.326682 0.000000 12.028685 8.143623 5.265038 11.840895 3.399191 14.500827 15.744514 17.856363 7.541103 7.477866 6.180608 6.096105 9.555953 10.430830 3.862520 3.406173 2.167986 12.483244 2.167060 1.083550 13.918198 14.760780 16.085186 16.547035 8.292414 7.581119 7.532964 8.194161 5.924150 6.450621 6.339327 5.769453 10.022115 9.748746 10.202424 10.412603 12.364747 4.312351 2.503044 2.526510 0.000000 2.511025 7.081236 9.528543 4.069057 11.130503 3.403739 3.869154 4.621998 8.238517 7.089731 9.516026 8.530415 5.841105 5.100553 10.838839 11.933334 13.168545 2.701335 12.419043 13.411598 2.173229 1.096104 2.175825 3.418895 8.457123 8.218531 6.982448 6.402981 10.383233 9.782505 8.791733 8.778735 6.272736 5.338764 4.887306 5.942781 4.598345 11.886956 14.035912 12.732731 14.426528 0.000000 4.898995 9.226677 11.811682 5.848313 13.547361 3.867446 3.443845 2.745273 10.256487 9.430949 11.640691 10.913290 7.848875 7.150094 13.159185 14.171201 15.446301 4.666008 14.846903 15.781753 3.407536 2.159302 1.086283 2.189361 10.298087 10.192762 9.297707 8.824450 12.431311 11.897439 11.169785 11.231209 8.020144 7.375362 7.161746 7.881659 6.008049 14.019543 16.259361 15.206315 16.810540 2.529641 0.000000 6.840470 10.641558 13.390467 7.069514 15.336260 4.391665 3.287512 1.004466 11.514425 11.139051 12.971249 12.638532 9.177699 8.524558 14.783392 15.670019 17.005139 6.223956 16.664260 17.494316 4.734347 4.057642 2.694565 2.075230 11.322836 11.484195 11.070119 10.651104 13.667352 13.164024 12.846173 13.114407 9.060463 8.846584 8.809913 9.086138 6.856837 15.372018 17.735936 17.128036 18.552493 4.841366 2.569341 0.000000 6.970520 10.177669 12.993594 6.641413 15.078193 3.817636 2.538953 1.010534 10.927353 10.890243 12.395489 12.367097 8.705466 8.117739 14.400701 15.186597 16.553708 6.102374 16.416929 17.154900 4.634683 4.473245 3.361889 2.071106 10.581629 10.952346 10.896781 10.513725 13.022846 12.532166 12.533936 12.972337 8.400213 8.514017 8.605172 8.553864 6.195773 14.791733 17.221565 16.968341 18.229082 5.472627 3.743778 1.717989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1522574 0.0567891 0.0551483</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.6910 -140.3483 -144.6992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.6623 10.1217 1.1409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">47.2219 -21.4355 -25.7864 15.6623 10.1217 1.1409</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-666.2083 21.4051 20.1643 29.8337 -4.3445 -108.5012 -22.7005 -0.6618 4.2613 -7.7262</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13688.7137 -1021.7987 -450.7857 335.1024 554.2329 -24.2891 -82.7270 -59.5819 -83.9841 -3816.2188 -4068.9131 -249.6325 99.9758 -16.8096 7.8033</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="-2.754349"
                                 y3="-1.873841"
                                 z3="-0.492429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.117349"
                                 y3="0.530423"
                                 z3="0.647667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.96669"
                                 y3="0.202999"
                                 z3="0.355306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.643428"
                                 y3="0.020489"
                                 z3="0.887728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.652665"
                                 y3="-1.240794"
                                 z3="-0.428942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.228418"
                                 y3="0.606529"
                                 z3="0.436073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.52714"
                                 y3="0.980263"
                                 z3="0.27885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-8.649817"
                                 y3="0.656039"
                                 z3="-0.61888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.977031"
                                 y3="1.680309"
                                 z3="0.284085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.680964"
                                 y3="-0.721226"
                                 z3="0.074746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.408467"
                                 y3="1.480211"
                                 z3="0.82674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.098446"
                                 y3="-0.96612"
                                 z3="0.615631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.31098"
                                 y3="0.733137"
                                 z3="0.313703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.225325"
                                 y3="-0.125469"
                                 z3="1.226533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.286328"
                                 y3="0.03713"
                                 z3="-0.065728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="6.228373"
                                 y3="1.118303"
                                 z3="-0.135252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.52724"
                                 y3="0.859869"
                                 z3="-0.605794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.294761"
                                 y3="-0.85449"
                                 z3="0.04999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.917134"
                                 y3="-1.45916"
                                 z3="-0.877094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.898322"
                                 y3="-0.451772"
                                 z3="-0.994924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.74483"
                                 y3="-0.517405"
                                 z3="-0.181267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.556614"
                                 y3="-1.340588"
                                 z3="-1.006153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.893521"
                                 y3="-0.981846"
                                 z3="-1.185279">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.3558"
                                 y3="0.19905"
                                 z3="-0.520803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.552777"
                                 y3="2.600063"
                                 z3="0.728377">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.032881"
                                 y3="1.824718"
                                 z3="-0.825442">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.713664"
                                 y3="-0.67083"
                                 z3="-1.042582">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.038132"
                                 y3="-1.574385"
                                 z3="0.353289">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="4.030889"
                                 y3="2.32254"
                                 z3="0.486725">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
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                                 y3="1.4969"
                                 z3="1.937795">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.038089"
                                 y3="-1.144955"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.56543"
                                 y3="-1.840949"
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                           </atom>
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                                 id="a33"
                                 x3="-0.557713"
                                 y3="1.801542"
                                 z3="0.465797">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.538929"
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                                 z3="-0.752362">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.970323"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.059397"
                                 y3="0.164698"
                                 z3="2.278972">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.207712"
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                                 z3="1.243199">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.964511"
                                 y3="2.130839"
                                 z3="0.179773">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.252143"
                                 y3="1.68001"
                                 z3="-0.661201">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.143775"
                                 y3="-2.497257"
                                 z3="-1.150411">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.901606"
                                 y3="-0.683917"
                                 z3="-1.362243">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.107847"
                                 y3="-2.223213"
                                 z3="-1.470081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.568827"
                                 y3="-1.576488"
                                 z3="-1.809112">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.352151"
                                 y3="0.172813"
                                 z3="-1.170918">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.893922"
                                 y3="1.505667"
                                 z3="-0.112382">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H21N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2174999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.028557 8.244444 2.544139 3.395432 3.995512 4.588017 1.107023 2.176647 6.127682 6.846827 8.209843 3.836513 8.264918 8.872185 4.829923 6.085116 7.114476 7.053747 2.271728 2.894653 3.680623 3.735808 4.618132 4.209828 4.812624 5.511345 0.000000 3.250561 2.169084 4.648682 2.709206 6.437244 4.839125 6.096052 8.113673 2.969803 2.660925 4.365188 4.150167 1.116821 2.183274 5.883087 6.824313 8.075948 3.169795 7.707784 8.493179 4.362544 5.347406 6.537300 6.827030 3.319297 2.898183 2.550938 2.823770 5.076874 4.854412 4.640752 4.803760 1.789659 0.000000 2.496597 2.747590 5.186782 2.079636 6.800973 4.672624 6.025267 8.087334 4.199660 2.887313 5.138636 4.105722 2.188598 1.103477 6.485094 7.663606 8.910059 2.579603 8.139733 9.146534 4.048072 5.055641 6.358078 6.737394 4.572365 4.679481 3.483756 2.181942 6.145719 5.176021 4.052564 4.684793 3.092350 2.552020 0.000000 3.835253 2.744656 5.381776 2.113176 7.372922 4.579544 5.878932 8.139622 3.936565 3.626714 4.878664 4.618778 2.178424 1.104245 6.766249 7.736242 9.084903 3.317222 8.730562 9.557153 4.483353 5.769133 6.881323 6.890908 3.893430 4.685641 4.406892 3.336510 5.812009 4.642357 4.339072 5.476465 2.493701 3.092907 1.790162 0.000000 3.221381 4.374298 7.253898 1.027283 9.245255 2.184687 3.461271 5.753704 5.345385 5.252068 6.663889 6.579301 3.042982 2.188622 8.628257 9.541487 10.893178 2.043235 10.588689 11.398455 2.476344 3.894482 4.760702 4.547715 5.114767 5.726197 5.622592 4.946277 7.435192 6.655250 6.558859 7.353870 2.937043 3.346872 3.000506 2.468614 0.000000 9.618100 5.125938 2.781846 8.891086 3.440304 11.299154 12.544919 14.710251 4.014207 5.147240 2.715741 4.242105 6.430653 7.607916 2.214458 1.092745 2.162082 9.729500 3.861678 3.433572 11.037823 12.091053 13.299668 13.477883 4.470407 4.069629 5.235762 6.166685 1.967197 3.193771 4.651713 4.640298 6.536793 6.771563 7.747191 7.589970 9.328813 0.000000 11.567246 7.344383 4.645422 11.129540 3.916928 13.567678 14.825671 16.933002 6.345911 7.034766 5.071004 5.932359 8.670298 9.830853 3.442339 2.165128 1.095986 11.843161 3.418076 2.186561 13.190158 14.139475 15.386723 15.678674 6.903545 6.223112 6.958707 7.978860 4.421488 5.529805 6.386906 5.916294 8.882480 8.871640 9.821856 9.881577 11.650157 2.478657 0.000000 9.939539 6.979809 4.433107 10.309336 2.079093 12.853855 14.178499 16.114073 6.797431 5.873465 5.803612 4.672042 8.255449 9.017598 3.324118 3.865331 3.422565 10.634974 1.097139 2.185756 12.091235 12.753767 14.118900 14.761577 7.795626 6.701217 5.730058 6.355445 5.966634 6.300556 5.183741 3.859734 8.966868 8.252853 8.524996 9.281094 11.125053 4.957754 4.349410 0.000000 11.748778 8.130746 5.299999 11.783309 3.425899 14.302335 15.604771 17.618188 7.499980 7.362337 6.296800 6.137450 9.470405 10.467491 3.907825 3.449592 2.200994 12.279042 2.185064 1.093341 13.698454 14.477505 15.798928 16.303095 8.316280 7.332175 7.195059 8.097543 6.015094 6.796619 6.635978 5.662760 9.949772 9.532844 10.191001 10.639558 12.475233 4.350539 2.549787 2.534373 0.000000 2.572318 7.128845 9.569000 4.082502 10.855309 3.414001 3.916046 4.643295 8.277082 7.122529 9.566521 8.560007 5.910315 5.171676 10.729410 11.893586 13.034485 2.733367 12.063812 13.134847 2.168549 1.093457 2.193339 3.438282 8.512409 8.233547 7.008970 6.443502 10.392760 9.869384 8.811134 8.829529 6.375735 5.362352 4.986759 6.012276 4.485916 12.011532 13.941978 12.258855 14.094177 0.000000 5.000127 9.269546 11.870949 5.838050 13.297571 3.909467 3.461455 2.751248 10.301049 9.478345 11.695815 10.956397 7.906773 7.180572 13.072802 14.157204 15.338677 4.716479 14.516386 15.529346 3.427316 2.179310 1.094899 2.204009 10.348240 10.233699 9.358014 8.874442 12.450972 11.968441 11.183995 11.306470 8.108145 7.403307 7.227975 7.881423 5.830304 14.172197 16.193380 14.756095 16.500653 2.567025 0.000000 6.941191 10.632289 13.406036 7.019130 15.089510 4.446988 3.276353 1.015640 11.521282 11.139148 12.982037 12.629580 9.179370 8.478328 14.680767 15.643506 16.902817 6.264020 16.353571 17.262674 4.762690 4.089454 2.716304 2.099703 11.332092 11.509435 11.098669 10.645839 13.655580 13.167667 12.788984 13.139052 9.092510 8.828875 8.794985 8.981736 6.631575 15.500270 17.676046 16.710633 18.274853 4.883089 2.578292 0.000000 7.018537 10.087334 12.934876 6.501895 14.806972 3.813813 2.455762 1.018821 10.879582 10.808436 12.338207 12.266076 8.628166 7.953658 14.256166 15.127272 16.441260 6.078430 16.104796 16.928966 4.616549 4.476340 3.367556 2.059096 10.537461 10.954691 10.868454 10.409095 12.964449 12.438645 12.358082 12.903426 8.361472 8.440727 8.460338 8.300394 5.887778 14.874449 17.155731 16.562265 17.973237 5.484730 3.759581 1.762660 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0186770 0.0577367 0.0560101</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= 254 254 255 255 255 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17391 NPrTT= 88977 LenC2= 12681 LenP2D= 39410.</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= 282 RedAO= T EigKep= 1.46D-03 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 254 254 255 256 257 MxSgAt= 45 MxSgA2= 45.</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">-1078.98359681179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.42512130946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558475502331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.99425259242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569131282963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.29706229730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302809704878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.29657440912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000487888179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33592126377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039346854651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33666813004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000746866264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33674499320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076863163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33676835217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023358972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697061525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202263078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33696746966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003145597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697133643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003866776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697135095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697140348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697141211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697141259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697141260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.33697141263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1079.33697141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.074583434221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.217026779974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.212209325249e+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=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.88891857e+00 8.21932597e-01 -2.03277532e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025075150 -0.054551437 -0.036369661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002038267 0.009832648 -0.017845646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859931 -0.002831427 0.015956300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005438571 -0.004246417 -0.000117457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009681647 0.004475561 0.000429783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066288782 -0.012429951 0.012977028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074711881 0.022220722 -0.007508222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008346889 -0.001964983 0.006866070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001252571 -0.002165944 0.012115763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302521 -0.003145352 0.012700177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176860 0.003912134 -0.009459108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591847 -0.005766981 -0.011545637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005629410 -0.003262907 0.011337380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007963394 -0.002964134 0.001414037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004747399 -0.008968708 -0.007136362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006812926 0.001121623 0.002200023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006252108 0.009353012 0.000485505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017820904 0.049814942 0.036830190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031142 -0.005113907 0.001093195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007312584 -0.007448808 -0.001623543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000476662 -0.005506634 -0.003979117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010185880 -0.006446451 -0.000852721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009559440 0.002759322 -0.000668472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006203457 0.003607524 -0.000522023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614579 -0.003103570 -0.000654298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000675428 -0.001650026 -0.003433885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000458078 0.003645716 -0.002092445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003554154 0.003326093 -0.000602531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005938383 -0.005376841 0.000896840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008852 -0.001342207 -0.001700082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403147 0.002152132 -0.000660371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105978 0.008857170 0.004640321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002313286 -0.002356460 0.002057360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000927099 -0.002031121 -0.001520104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005496507 0.008591797 0.000204152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009720 0.001984433 -0.005885718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008670784 0.001145835 -0.000938415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000982757 0.004671367 -0.000652479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796602 0.003185412 -0.000347051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512426 0.000304019 0.000054493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006801046 -0.002020649 -0.001215382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538533 0.001875228 0.001236304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004106293 -0.003427877 -0.003357600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007365662 -0.007290032 -0.007053446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002510155 0.008576133 0.004246853</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074711881</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013174310</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">-1079.35544429735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546239121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018093862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546229876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546252242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546257166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546257730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546257799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546257808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35546257807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1079.35546258</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">1.074189764738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.212752287042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.210267483569e+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=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-18.728301 -14.046502 -14.037953 -14.037510 -14.017425 -14.014143 -13.990285 -13.977427 -10.003206 -9.997323 -9.966001 -9.951528 -9.942237 -9.939487 -9.931881 -9.926247 -9.923470 -9.923025 -9.919151 -9.913544 -9.912694 -9.910445 -9.900340 -9.892201 -0.952002 -0.936676 -0.884372 -0.869500 -0.848536 -0.837520 -0.816557 -0.762209 -0.743382 -0.716664 -0.697925 -0.692454 -0.670931 -0.631166 -0.618651 -0.603234 -0.590881 -0.569579 -0.549841 -0.541502 -0.524578 -0.514374 -0.502362 -0.501252 -0.490462 -0.476631 -0.452467 -0.440798 -0.435408 -0.425902 -0.419708 -0.415545 -0.405326 -0.403354 -0.394823 -0.389155 -0.387571 -0.386256 -0.375588 -0.369650 -0.364779 -0.348885 -0.343433 -0.341364 -0.334625 -0.331487 -0.320895 -0.311655 -0.311383 -0.306761 -0.301637 -0.291593 -0.283050 -0.280799 -0.255452 -0.240269 -0.216148 -0.210081 -0.201950 -0.199068 -0.192072 -0.169685 -0.161765 -0.094815 -0.074537 -0.043706 -0.018588 0.008257 0.041066 0.072096 0.081001 0.084100 0.084607 0.086385 0.094672 0.099192 0.100623 0.106742 0.108386 0.116977 0.128390 0.130700 0.132597 0.136765 0.138876 0.143395 0.147390 0.149496 0.156074 0.159746 0.168258 0.171491 0.175134 0.180837 0.182086 0.189982 0.192280 0.197490 0.204143 0.208888 0.211919 0.218014 0.220416 0.223425 0.229969 0.236673 0.240597 0.247357 0.249945 0.252020 0.256124 0.267458 0.270957 0.279888 0.288907 0.296600 0.301822 0.307743 0.311594 0.313431 0.318247 0.328799 0.330993 0.338701 0.341587 0.344453 0.348579 0.354297 0.357139 0.359221 0.363426 0.369181 0.375213 0.381412 0.384599 0.389808 0.392287 0.398862 0.400651 0.405973 0.410277 0.416125 0.422326 0.428430 0.438662 0.441684 0.443567 0.450725 0.460219 0.469644 0.475532 0.479301 0.487577 0.490881 0.501491 0.511230 0.514058 0.548012 0.553061 0.556915 0.558767 0.564633 0.569539 0.587000 0.599420 0.607942 0.614637 0.623076 0.629469 0.640640 0.647418 0.673047 0.675133 0.695067 0.706889 0.715388 0.724710 0.741998 0.768845 0.782459 0.804290 0.808694 0.815102 0.821648 0.830287 0.853738 0.857988 0.873232 0.892751 0.898433 0.899591 0.902027 0.919173 0.923852 0.936516 0.947521 0.952147 0.962473 0.969347 0.978874 0.991593 1.010330 1.026204 1.039859 1.042773 1.077147 1.080361 1.090790 1.097063 1.113191 1.129982 1.138828 1.141694 1.163616 1.180243 1.196317 1.204719 1.226503 1.234823 1.254536 1.295936 1.318191 1.333183 1.369278 1.380319 1.409588 1.434771 1.463879 1.481999 1.511546 1.517582 1.572035 1.583712 1.709081 22.281811 22.325921 22.457532 22.499715 22.507435 22.529354 22.554260 22.561123 22.574122 22.616900 22.627058 22.642234 22.648180 22.680851 22.712598 22.742613 31.421177 31.480005 31.515402 31.520620 31.540268 31.560740 31.591063 41.569140</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.117949 22.046564 22.046116 22.046995 22.045018 22.046480 22.049279 22.045939 15.957049 15.956924 15.957746 15.952499 15.954835 15.954337 15.957489 15.958028 15.957712 15.956234 15.958001 15.957490 15.957056 15.956263 15.954921 15.955551 1.991562 2.392718 1.782318 1.965102 1.790761 2.047947 1.901958 1.804964 1.881325 1.654513 1.587981 1.512030 1.698468 1.705759 1.636051 1.736227 1.471108 1.669092 1.593375 1.579041 1.622908 1.435488 1.399638 1.375578 1.482452 1.165409 1.577565 1.239016 1.383967 1.267063 1.182335 1.214880 1.189831 1.255947 1.324212 1.379864 1.351661 1.407458 1.521597 1.362990 1.274581 1.347558 1.625459 1.420014 1.515496 1.350747 1.367397 1.392324 1.257380 1.436307 1.463100 1.407299 1.720773 1.348044 1.246183 1.282867 1.868817 1.847239 2.342948 2.137658 1.855605 1.669614 1.628837 1.848266 1.794247 1.533272 1.594945 2.073081 1.374609 1.539068 1.310227 1.889505 1.312036 1.498331 1.382080 1.463292 1.664786 1.338846 1.270579 1.437138 1.703330 1.378637 1.521373 1.343712 1.273377 1.292977 1.290526 1.206964 1.523103 1.525757 1.274859 1.692178 1.747916 1.564092 1.695698 1.453629 1.552557 1.234907 1.361438 1.244004 1.258719 1.476004 1.380830 1.339221 1.434096 1.509607 1.331495 1.448789 1.548944 1.335298 1.314551 1.770656 1.771009 1.474069 2.344428 1.669019 1.721075 1.609407 1.765480 1.566007 1.748968 1.392255 1.790922 1.608095 1.454997 1.827578 1.459363 1.662105 1.860682 1.792229 1.731448 1.858960 2.368204 2.308194 2.426201 1.906318 1.744450 1.813348 1.883528 2.227987 2.011369 2.100079 2.327734 2.071759 2.006048 2.164257 2.000599 2.350396 2.086599 2.316683 2.160567 2.253086 2.515699 2.217596 2.514285 2.180040 2.054220 2.190237 2.214301 2.478573 2.910863 2.237738 2.892401 2.255093 1.928125 2.570056 2.265534 2.174539 2.267331 2.313964 2.270872 2.260727 2.159341 2.305759 2.076941 2.272486 2.309421 2.380285 2.399258 2.387755 2.528157 2.630981 2.467833 2.528335 2.651371 2.655309 2.657393 2.765243 2.952752 2.826239 2.826880 2.894778 2.819920 2.835725 2.889515 2.840737 2.790449 2.976862 2.887219 2.879695 2.779458 2.784371 2.909703 2.792998 2.870584 2.697860 2.624496 2.705402 2.637823 2.699235 2.656522 2.748453 2.734840 2.691904 2.650098 2.660017 2.791582 2.817909 2.791606 2.848864 2.862552 3.322507 2.784991 2.854462 3.515438 3.367013 3.722860 3.420554 3.623127 3.172266 4.094853 4.256627 3.560291 5.118322 57.413340 57.407944 57.411710 57.403583 57.407399 57.399331 57.405796 57.404670 57.412525 57.379553 57.389787 57.392708 57.384102 57.389966 57.388087 57.385009 80.082777 80.079090 80.073430 80.070228 80.072400 80.044310 80.071261 105.844352</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.074189764738D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6346.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-29T06:28:55.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.251551 -0.091315 -0.142421 -0.372346 -0.082961 -0.066276 -0.109479 -0.611957 -0.363733 -0.365779 -0.372232 -0.386941 -0.330943 -0.399223 0.229459 -0.311974 -0.190858 0.202091 -0.358738 -0.214484 -0.081042 -0.207167 -0.302197 0.170431 0.206583 0.193834 0.202370 0.212527 0.191033 0.221274 0.217279 0.252305 0.199813 0.224374 0.244907 0.235470 0.324280 0.217663 0.232835 0.233576 0.231153 0.285490 0.239060 0.314302 0.331507</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-14.01414 -13.99029 -13.97743 -10.00321 -9.99732 -9.96600 -9.95153 -9.94224 -9.93949 -9.93188 -9.92625 -9.92347 -9.92302 -9.91915 -9.91354 -9.91269 -9.91045 -9.90034 -9.89220 -0.95200 -0.93668 -0.88437 -0.86950 -0.84854 -0.83752 -0.81656 -0.76221 -0.74338 -0.71666 -0.69792 -0.69245 -0.67093 -0.63117 -0.61865 -0.60323 -0.59088 -0.56958 -0.54984 -0.54150 -0.52458 -0.51437 -0.50236 -0.50125 -0.49046 -0.47663 -0.45247 -0.44080 -0.43541 -0.42590 -0.41971 -0.41554 -0.40533 -0.40335 -0.39482 -0.38916 -0.38757 -0.38626 -0.37559 -0.36965 -0.36478 -0.34888 -0.34343 -0.34136 -0.33462 -0.33149 -0.32090 -0.31166 -0.31138 -0.30676 -0.30164 -0.29159 -0.28305 -0.28080 -0.25545 -0.24027 -0.21615 -0.21008 -0.20195 -0.19907 -0.19207 -0.16968 -0.16177</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.09482 -0.07454 -0.04371 -0.01859 0.00826 0.04107 0.07210 0.08100 0.08410 0.08461 0.08638 0.09467 0.09919 0.10062 0.10674 0.10839 0.11698 0.12839 0.13070 0.13260 0.13676 0.13888 0.14339 0.14739 0.14950 0.15607 0.15975 0.16826 0.17149 0.17513 0.18084 0.18209 0.18998 0.19228 0.19749 0.20414 0.20889 0.21192 0.21801 0.22042 0.22343 0.22997 0.23667 0.24060 0.24736 0.24995 0.25202 0.25612 0.26746 0.27096 0.27989 0.28891 0.29660 0.30182 0.30774 0.31159 0.31343 0.31825 0.32880 0.33099 0.33870 0.34159 0.34445 0.34858 0.35430 0.35714 0.35922 0.36343 0.36918 0.37521 0.38141 0.38460 0.38981 0.39229 0.39886 0.40065 0.40597 0.41028 0.41613 0.42233 0.42843 0.43866 0.44168 0.44357 0.45072 0.46022 0.46964 0.47553 0.47930 0.48758 0.49088 0.50149 0.51123 0.51406 0.54801 0.55306 0.55691 0.55877 0.56463 0.56954 0.58700 0.59942 0.60794 0.61464 0.62308 0.62947 0.64064 0.64742 0.67305 0.67513 0.69507 0.70689 0.71539 0.72471 0.74200 0.76884 0.78246 0.80429 0.80869 0.81510 0.82165 0.83029 0.85374 0.85799 0.87323 0.89275 0.89843 0.89959 0.90203 0.91917 0.92385 0.93652 0.94752 0.95215 0.96247 0.96935 0.97887 0.99159 1.01033 1.02620 1.03986 1.04277 1.07715 1.08036 1.09079 1.09706 1.11319 1.12998 1.13883 1.14169 1.16362 1.18024 1.19632 1.20472 1.22650 1.23482 1.25454 1.29594 1.31819 1.33318 1.36928 1.38032 1.40959 1.43477 1.46388 1.48200 1.51155 1.51758 1.57204 1.58371 1.70908 22.28181 22.32592 22.45753 22.49972 22.50744 22.52935 22.55426 22.56112 22.57412 22.61690 22.62706 22.64223 22.64818 22.68085 22.71260 22.74261 31.42118 31.48000 31.51540 31.52062 31.54027 31.56074 31.59106 41.56914</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.13252 0.85921 0.97146 0.86057 1.24661 1.04295 1.08685 0.41251 0.29164 0.38019 1.15939 0.83091 0.82958 0.75233 0.89533 0.90226 1.21534 0.06218 0.03383 0.40244 1.15912 0.83115 0.81221 0.70776 0.97387 0.94695 1.17013 0.12969 0.06345 0.35441 1.15914 0.83115 0.82318 0.71470 0.98035 1.04605 1.09054 0.13887 0.24579 0.32634 1.15967 0.83042 0.87844 0.73868 1.02626 1.03827 0.88415 0.14015 0.14534 0.26591 1.15996 0.83003 0.90178 0.80492 0.92808 0.97834 0.94192 0.09061 0.19858 0.29075 1.16000 0.83001 0.90833 0.79629 0.86022 1.04844 0.93098 0.03949 0.30290 0.25888 1.15904 0.83137 0.81748 0.74522 0.97022 1.05694 1.12979 0.19488 0.31349 0.41590 1.17434 0.81418 0.73261 0.62571 0.85515 0.85202 0.92325 0.06081 0.11855 0.19855 1.17432 0.81417 0.73208 0.63013 0.88934 0.84063 0.90655 0.06789 0.10690 0.19321 1.17429 0.81418 0.73074 0.64059 0.89135 0.82459 0.92889 0.07474 0.10308 0.18928 1.17427 0.81419 0.73061 0.64457 0.85316 0.85450 0.94165 0.05354 0.13513 0.19412 1.17436 0.81418 0.73615 0.61682 0.78936 0.92258 0.91339 0.01724 0.14994 0.18942 1.17431 0.81421 0.73265 0.63439 0.75941 0.95890 0.92092 0.04292 0.18267 0.17890 1.17441 0.81423 0.77527 0.25727 0.85301 0.89754 0.79855 -0.01073 0.03149 0.16184 1.17430 0.81420 0.74699 0.49936 0.89779 0.91359 0.82818 0.03597 0.16867 0.24394 1.17445 0.81414 0.75975 0.51104 0.91151 0.92578 0.75473 0.07275 0.05262 0.20473 1.17450 0.81408 0.78980 0.21028 0.89203 0.82147 0.78883 0.10604 0.08966 0.12847 1.17444 0.81420 0.76919 0.48839 0.85891 0.95477 0.76327 0.14810 0.16050 0.21568 1.17435 0.81424 0.74943 0.51045 0.91870 0.89750 0.81269 0.14669 -0.05447 0.25137 1.17434 0.81391 0.76362 0.43957 0.90913 0.84387 0.83675 0.00517 0.06542 0.16749 1.17441 0.81406 0.76220 0.51318 0.91460 0.89300 0.79781 -0.01218 0.18006 0.16503 1.17433 0.81420 0.75201 0.49997 0.92840 0.86599 0.83710 0.09853 0.11358 0.20876 1.17446 0.81417 0.78288 0.25620 0.84287 0.87298 0.82013 -0.04142 0.12934 0.14250 0.51560 0.27513 0.50967 0.30523 0.50965 0.29150 0.51606 0.26823 0.51707 0.28517 0.51090 0.27130 0.51181 0.27874 0.50455 0.22238 0.51620 0.28578 0.51125 0.27222 0.51086 0.24434 0.51287 0.25238 0.48023 0.17696 0.51696 0.26864 0.51618 0.25619 0.51757 0.25145 0.51405 0.25949 0.50611 0.20648 0.51184 0.25268 0.49233 0.18691 0.48493 0.17714</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.284506 -0.083583 -0.148721 -0.356096 -0.107278 -0.124977 -0.135543 -0.634324 -0.355187 -0.355226 -0.371721 -0.395747 -0.323446 -0.399283 0.247116 -0.322996 -0.181503 0.184853 -0.347451 -0.220951 -0.019278 -0.202171 -0.292873 0.205888 0.209267 0.185092 0.198849 0.215717 0.197768 0.217800 0.209447 0.273073 0.198020 0.216530 0.244802 0.234756 0.342818 0.214408 0.227633 0.230978 0.226458 0.287419 0.235487 0.320758 0.337924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.06726624e+00 1.06280892e+00 -3.94366994e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.2545 2.7014 -1.0024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9926</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.7405 -140.9628 -142.7132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.9142 15.9099 1.7367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">44.0650 -21.1574 -22.9077 12.9142 15.9099 1.7367</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-672.1549 34.6615 21.9111 26.8114 18.5244 -171.7973 -29.3055 -0.6958 6.2045 -2.0252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14177.2098 -1056.0399 -582.7341 161.8056 928.2232 -103.5233 -110.3125 -6.3731 -118.3441 -3734.0071 -3854.6202 -268.2738 126.2013 -3.5480 -16.4447</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">-1079.3554626</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.383E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.397E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">32.7612677,-15.7299739,-17.0312937,9.6014074,11.8285999,1.291229</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H21N7O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0672662 1.0628089 -0.394367</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="-2.7543487"
                        y3="-1.87384107"
                        z3="-0.49242871">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007121 0.000021212 0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008940 -0.000006928 0.000032940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003558 -0.000002580 -0.000007808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013027 -0.000004207 0.000009721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001648 0.000001193 -0.000000710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000045582 -0.000021976 0.000006957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000049455 0.000005865 -0.000017975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017553 -0.000012362 0.000023807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019098 0.000026549 -0.000007638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005616 -0.000020139 -0.000016572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023062 0.000029102 0.000003676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004756 -0.000017792 0.000004134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044122 -0.000002743 -0.000004693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023836 0.000008276 -0.000001660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000032209 -0.000004541 -0.000001429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025186 -0.000007485 0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013528 0.000005724 -0.000003155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019926 -0.000050215 -0.000023055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010560 -0.000003566 -0.000008313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004238 -0.000000069 0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013575 0.000040496 0.000015095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006565 -0.000008336 -0.000011295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001712 -0.000013058 -0.000010106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014235 0.000027994 0.000011277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002503 -0.000009659 0.000007973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000192 -0.000003939 0.000006925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001998 0.000008037 -0.000001105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002193 0.000003637 0.000002225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003645 -0.000009510 0.000007539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002946 -0.000013353 0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000260 0.000000836 -0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010113 0.000007756 -0.000003962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005069 -0.000004191 0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000011731 0.000000805 0.000001258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010561 -0.000000362 -0.000005540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000369 -0.000002204 -0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006119 0.000000884 -0.000000617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003502 0.000003564 0.000010924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000329 0.000003341 0.000005318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000004385 0.000002622 -0.000002646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003625 0.000001073 -0.000005314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004192 0.000004699 -0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000007391 0.000002763 -0.000001837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000007799 0.000009072 -0.000019738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000009123 0.000003716 0.000003600</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.11734895"
                        y3="0.53042306"
                        z3="0.6476668"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.96669033"
                        y3="0.20299947"
                        z3="0.35530621"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.64342824"
                        y3="0.02048922"
                        z3="0.88772775"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.65266467"
                        y3="-1.24079397"
                        z3="-0.42894217"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.2284181"
                        y3="0.60652886"
                        z3="0.43607323"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.52713969"
                        y3="0.98026336"
                        z3="0.27884982"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-8.64981731"
                        y3="0.65603873"
                        z3="-0.61888024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.97703134"
                        y3="1.68030864"
                        z3="0.28408508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.68096443"
                        y3="-0.72122633"
                        z3="0.07474644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.40846662"
                        y3="1.48021122"
                        z3="0.82674019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.09844592"
                        y3="-0.96611953"
                        z3="0.61563118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31097957"
                        y3="0.7331368"
                        z3="0.31370347"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.22532493"
                        y3="-0.12546859"
                        z3="1.22653319"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28632836"
                        y3="0.03712969"
                        z3="-0.0657279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.22837307"
                        y3="1.11830318"
                        z3="-0.13525188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.52723958"
                        y3="0.85986895"
                        z3="-0.60579391"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.29476107"
                        y3="-0.85449019"
                        z3="0.04998993"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.91713374"
                        y3="-1.45916046"
                        z3="-0.87709422"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.89832219"
                        y3="-0.45177158"
                        z3="-0.99492389"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.74482977"
                        y3="-0.51740478"
                        z3="-0.18126683"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.5566139"
                        y3="-1.34058812"
                        z3="-1.00615348"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.89352063"
                        y3="-0.98184598"
                        z3="-1.18527935"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.35580018"
                        y3="0.19904978"
                        z3="-0.52080326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.55277661"
                        y3="2.60006308"
                        z3="0.72837695"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03288111"
                        y3="1.82471771"
                        z3="-0.82544182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.71366397"
                        y3="-0.67082971"
                        z3="-1.04258205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03813232"
                        y3="-1.57438465"
                        z3="0.35328857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.03088924"
                        y3="2.32254015"
                        z3="0.48672491"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.37459814"
                        y3="1.49689997"
                        z3="1.93779503"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.03808855"
                        y3="-1.14495547"
                        z3="1.71067164"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.56543007"
                        y3="-1.84094862"
                        z3="0.13887353"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.55771299"
                        y3="1.801542"
                        z3="0.4657975"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.53892949"
                        y3="0.49058285"
                        z3="-0.75236233"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.97032287"
                        y3="-1.19337769"
                        z3="1.11605506"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.05939707"
                        y3="0.16469837"
                        z3="2.27897227"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.20771202"
                        y3="0.80185614"
                        z3="1.24319853"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.96451149"
                        y3="2.1308392"
                        z3="0.17977257"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.25214252"
                        y3="1.68000955"
                        z3="-0.66120083"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.14377478"
                        y3="-2.49725736"
                        z3="-1.15041085"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.90160642"
                        y3="-0.68391739"
                        z3="-1.36224284"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10784673"
                        y3="-2.22321318"
                        z3="-1.47008092"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.56882668"
                        y3="-1.57648801"
                        z3="-1.80911188"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.35215087"
                        y3="0.17281348"
                        z3="-1.17091825"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.89392162"
                        y3="1.50566724"
                        z3="-0.11238221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2174999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21N7O)]</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="-2.75435"
                        y3="-1.87384"
                        z3="-0.49243"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.11735"
                        y3="0.53042"
                        z3="0.64767"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.96669"
                        y3="0.2030"
                        z3="0.35531"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.64343"
                        y3="0.02049"
                        z3="0.88773"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.65267"
                        y3="-1.24079"
                        z3="-0.42894"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.22842"
                        y3="0.60653"
                        z3="0.43607"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.52714"
                        y3="0.98026"
                        z3="0.27885"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-8.64982"
                        y3="0.65604"
                        z3="-0.61888"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.97703"
                        y3="1.68031"
                        z3="0.28409"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.68096"
                        y3="-0.72123"
                        z3="0.07475"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.40847"
                        y3="1.48021"
                        z3="0.82674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.09845"
                        y3="-0.96612"
                        z3="0.61563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31098"
                        y3="0.73314"
                        z3="0.3137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.22532"
                        y3="-0.12547"
                        z3="1.22653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28633"
                        y3="0.03713"
                        z3="-0.06573"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.22837"
                        y3="1.1183"
                        z3="-0.13525"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.52724"
                        y3="0.85987"
                        z3="-0.60579"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.29476"
                        y3="-0.85449"
                        z3="0.04999"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.91713"
                        y3="-1.45916"
                        z3="-0.87709"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.89832"
                        y3="-0.45177"
                        z3="-0.99492"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.74483"
                        y3="-0.51741"
                        z3="-0.18127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.55661"
                        y3="-1.34059"
                        z3="-1.00615"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.89352"
                        y3="-0.98185"
                        z3="-1.18528"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.3558"
                        y3="0.19905"
                        z3="-0.5208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.55278"
                        y3="2.60006"
                        z3="0.72838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03288"
                        y3="1.82472"
                        z3="-0.82544"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.71366"
                        y3="-0.67083"
                        z3="-1.04258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.03813"
                        y3="-1.57439"
                        z3="0.35329"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.03089"
                        y3="2.32254"
                        z3="0.48673"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3746"
                        y3="1.4969"
                        z3="1.9378"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.03809"
                        y3="-1.14495"
                        z3="1.71067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.56543"
                        y3="-1.84095"
                        z3="0.13887"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.55771"
                        y3="1.80154"
                        z3="0.4658"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.53893"
                        y3="0.49058"
                        z3="-0.75236"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.97032"
                        y3="-1.19338"
                        z3="1.11606"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.0594"
                        y3="0.1647"
                        z3="2.27897"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.20771"
                        y3="0.80186"
                        z3="1.2432"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.96451"
                        y3="2.13084"
                        z3="0.17977"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.25214"
                        y3="1.68001"
                        z3="-0.6612"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.14377"
                        y3="-2.49726"
                        z3="-1.15041"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.90161"
                        y3="-0.68392"
                        z3="-1.36224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10785"
                        y3="-2.22321"
                        z3="-1.47008"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.56883"
                        y3="-1.57649"
                        z3="-1.80911"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.35215"
                        y3="0.17281"
                        z3="-1.17092"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.89392"
                        y3="1.50567"
                        z3="-0.11238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C16H21N7O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2174999999998</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/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/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-8681.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=000218414-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000218414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000223 0.000044 0.076235 0.025875</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.946928e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1848.9395771063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-2.754349"
                                 y3="-1.873841"
                                 z3="-0.492429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.117349"
                                 y3="0.530423"
                                 z3="0.647667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.96669"
                                 y3="0.202999"
                                 z3="0.355306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.643428"
                                 y3="0.020489"
                                 z3="0.887728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.652665"
                                 y3="-1.240794"
                                 z3="-0.428942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.228418"
                                 y3="0.606529"
                                 z3="0.436073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.52714"
                                 y3="0.980263"
                                 z3="0.27885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-8.649817"
                                 y3="0.656039"
                                 z3="-0.61888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.977031"
                                 y3="1.680309"
                                 z3="0.284085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.680964"
                                 y3="-0.721226"
                                 z3="0.074746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.408467"
                                 y3="1.480211"
                                 z3="0.82674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.098446"
                                 y3="-0.96612"
                                 z3="0.615631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.31098"
                                 y3="0.733137"
                                 z3="0.313703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.225325"
                                 y3="-0.125469"
                                 z3="1.226533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.286328"
                                 y3="0.03713"
                                 z3="-0.065728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.228373"
                                 y3="1.118303"
                                 z3="-0.135252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.52724"
                                 y3="0.859869"
                                 z3="-0.605794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.294761"
                                 y3="-0.85449"
                                 z3="0.04999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.917134"
                                 y3="-1.45916"
                                 z3="-0.877094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.898322"
                                 y3="-0.451772"
                                 z3="-0.994924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.74483"
                                 y3="-0.517405"
                                 z3="-0.181267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.556614"
                                 y3="-1.340588"
                                 z3="-1.006153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.893521"
                                 y3="-0.981846"
                                 z3="-1.185279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.3558"
                                 y3="0.19905"
                                 z3="-0.520803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.552777"
                                 y3="2.600063"
                                 z3="0.728377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.032881"
                                 y3="1.824718"
                                 z3="-0.825442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.713664"
                                 y3="-0.67083"
                                 z3="-1.042582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.038132"
                                 y3="-1.574385"
                                 z3="0.353289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.030889"
                                 y3="2.32254"
                                 z3="0.486725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.374598"
                                 y3="1.4969"
                                 z3="1.937795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.038089"
                                 y3="-1.144955"
                                 z3="1.710672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.56543"
                                 y3="-1.840949"
                                 z3="0.138874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.557713"
                                 y3="1.801542"
                                 z3="0.465797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.538929"
                                 y3="0.490583"
                                 z3="-0.752362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.970323"
                                 y3="-1.193378"
                                 z3="1.116055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.059397"
                                 y3="0.164698"
                                 z3="2.278972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.207712"
                                 y3="0.801856"
                                 z3="1.243199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.964511"
                                 y3="2.130839"
                                 z3="0.179773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.252143"
                                 y3="1.68001"
                                 z3="-0.661201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.143775"
                                 y3="-2.497257"
                                 z3="-1.150411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.901606"
                                 y3="-0.683917"
                                 z3="-1.362243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.107847"
                                 y3="-2.223213"
                                 z3="-1.470081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.568827"
                                 y3="-1.576488"
                                 z3="-1.809112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.352151"
                                 y3="0.172813"
                                 z3="-1.170918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.893922"
                                 y3="1.505667"
                                 z3="-0.112382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H21N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2174999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.697909 0.000000 7.085498 2.882954 0.000000 2.346406 3.802776 6.634037 0.000000 8.431054 4.986521 2.354165 8.494093 0.000000 3.624275 6.349750 9.204313 2.688793 11.070629 0.000000 4.793197 7.666589 10.522854 4.046618 12.400876 1.360542 0.000000 6.416605 9.849744 12.662169 6.224990 14.428965 3.580691 2.327402 0.000000 5.968326 1.481041 2.479165 4.946517 4.748846 7.286604 8.532937 10.714214 0.000000 4.617598 1.487456 2.481421 4.462224 4.037086 7.045073 8.385088 10.445239 2.428755 0.000000 7.139340 2.486642 1.471439 6.225748 3.743932 8.689748 9.963253 12.172563 1.543866 2.897600 0.000000 6.025526 2.483025 1.479343 5.832371 2.773195 8.475974 9.826176 11.923804 2.893282 1.536810 2.474917 0.000000 3.662818 1.480793 4.310596 2.505531 6.325582 4.920589 6.221168 8.391177 2.476491 2.477925 3.828265 3.821364 0.000000 2.889559 2.500680 5.274841 1.465302 7.161794 4.145528 5.498180 7.690214 3.795277 3.182461 4.920373 4.446897 1.551286 0.000000 8.275649 4.258246 1.395072 7.986888 1.378121 10.542101 11.856064 13.960844 3.711314 3.686935 2.530878 2.501517 5.653163 6.640633 0.000000 9.474692 5.203953 2.488702 8.997807 2.446024 11.482438 12.762980 14.893224 4.308782 4.909877 3.001379 3.834721 6.566053 7.678479 1.435694 0.000000 10.639412 6.539603 3.746026 10.313954 2.821009 12.800644 14.082709 16.178346 5.680654 6.094419 4.404687 4.943716 7.892986 8.996427 2.447500 1.405437 0.000000 1.274888 4.662823 7.344397 1.375365 8.968558 2.454112 3.723838 5.604080 5.854212 4.977571 7.140549 6.419152 3.390141 2.489637 8.628063 9.727091 10.976556 0.000000 9.688009 6.318294 3.603707 9.834038 1.359193 12.389750 13.712603 15.712120 5.967346 5.372897 4.884025 4.129612 7.646554 8.514906 2.357271 2.769122 2.413240 10.271704 0.000000 10.758912 7.045879 4.208275 10.718951 2.446603 13.246851 14.552222 16.589441 6.422096 6.314455 5.216303 5.088934 8.396973 9.395865 2.815128 2.448040 1.417578 11.248961 1.411185 0.000000 2.428735 6.012505 8.757709 2.418258 10.425571 1.370472 2.373046 4.100902 7.087307 6.434121 8.454750 7.896415 4.633344 3.810831 10.047138 11.094541 12.356408 1.506588 11.720601 12.669477 0.000000 2.898441 7.125839 9.743180 3.731751 11.224574 2.445198 2.824801 3.701946 8.218658 7.344010 9.575442 8.813653 5.793016 5.022098 10.970501 12.070233 13.273641 2.543169 12.474979 13.484266 1.420233 0.000000 4.290506 8.355877 11.032744 4.833769 12.571630 2.815011 2.475435 2.467398 9.377249 8.670489 10.781507 10.152976 6.965483 6.219217 12.273566 13.330315 14.549435 3.806991 13.822337 14.802562 2.416737 1.395744 0.000000 5.046884 8.559754 11.356336 4.921615 13.088229 2.367996 1.391552 1.375841 9.483866 9.103004 10.923676 10.580187 7.114151 6.382885 12.651352 13.620699 14.897946 4.234122 14.373352 15.275359 2.728691 2.417255 1.431693 0.000000 6.329101 2.116488 3.422291 4.928258 5.735909 7.074194 8.252932 10.473168 1.106044 3.387422 2.169638 3.888376 2.670385 3.923587 4.597677 4.980227 6.364157 5.991058 6.916007 7.249097 7.085613 8.311484 9.371878 9.310642 0.000000 6.058697 2.164128 2.786352 5.296986 4.759980 7.470065 8.672170 10.748419 1.120278 2.723236 2.177298 3.316760 2.825400 4.316218 3.789136 4.310167 5.582756 6.027297 5.885784 6.294007 7.199852 8.225099 9.364130 9.533254 1.801670 0.000000 4.659726 2.157671 2.791737 4.815420 4.027051 7.211835 8.507828 10.456665 2.712427 1.118942 3.315675 2.180479 2.812439 3.752860 3.770859 4.940328 6.027561 5.129500 5.265449 6.188720 6.517480 7.301154 8.613984 9.126013 3.723026 2.525234 0.000000 3.897156 2.126770 3.425719 4.047608 4.692236 6.635728 7.985306 9.988807 3.388119 1.103947 3.895279 2.164187 2.673262 2.825801 4.562864 5.867524 6.996710 4.402749 6.007477 7.080971 5.903017 6.737464 8.101198 8.623642 4.222744 3.732671 1.794773 0.000000 8.037898 3.424369 2.124581 7.071545 4.020691 9.417113 10.645041 12.837441 2.161448 3.867349 1.101153 3.420724 4.626874 5.845327 2.665414 2.581856 3.944296 7.996837 4.948906 4.984890 9.247959 10.371471 11.535047 11.626737 2.505285 2.441648 4.082717 4.915325 0.000000 7.404855 2.773749 2.128150 6.284828 4.276213 8.778372 10.053031 12.321939 2.172922 3.355508 1.111696 2.809065 4.099328 4.929226 3.130454 3.547519 4.911221 7.319371 5.404762 5.732560 8.629772 9.822663 11.015082 11.084699 2.449223 3.089199 4.042326 4.171633 1.793879 0.000000 6.239973 2.761542 2.125158 5.857912 3.379814 8.545609 9.902539 12.053113 3.338130 2.167392 2.794640 1.111188 4.085953 4.410265 3.099597 4.325238 5.434870 6.553413 4.673569 5.605588 8.034120 9.016004 10.346498 10.715352 4.146832 4.032527 3.091812 2.454939 3.808834 2.672868 0.000000 6.351317 3.446067 2.094177 6.525002 2.244805 9.132921 10.480401 12.490853 3.865664 2.192967 3.395276 1.100317 4.656505 5.203576 2.555491 3.990436 4.852307 6.931322 3.523049 4.689271 8.421085 9.207233 10.577386 11.129692 4.911301 4.088487 2.488786 2.550346 4.203843 3.796547 1.798067 0.000000 4.387693 2.110605 4.799768 2.774956 6.973174 4.821247 6.028558 8.244443 2.544139 3.395431 3.995512 4.588017 1.107023 2.176648 6.127682 6.846827 8.209843 3.836513 8.264918 8.872184 4.829923 6.085115 7.114476 7.053747 2.271729 2.894652 3.680623 3.735808 4.618132 4.209828 4.812624 5.511345 0.000000 3.250562 2.169084 4.648681 2.709206 6.437243 4.839125 6.096052 8.113673 2.969802 2.660923 4.365187 4.150167 1.116820 2.183274 5.883086 6.824312 8.075948 3.169795 7.707784 8.493178 4.362544 5.347407 6.537301 6.827030 3.319296 2.898183 2.550938 2.823770 5.076873 4.854412 4.640752 4.803760 1.789659 0.000000 2.496598 2.747590 5.186782 2.079636 6.800973 4.672624 6.025267 8.087334 4.199660 2.887313 5.138636 4.105722 2.188598 1.103477 6.485094 7.663606 8.910060 2.579603 8.139733 9.146534 4.048072 5.055641 6.358078 6.737394 4.572365 4.679482 3.483756 2.181942 6.145719 5.176021 4.052565 4.684793 3.092350 2.552020 0.000000 3.835253 2.744656 5.381776 2.113175 7.372922 4.579544 5.878933 8.139621 3.936565 3.626714 4.878664 4.618778 2.178424 1.104245 6.766248 7.736241 9.084904 3.317221 8.730562 9.557152 4.483353 5.769133 6.881323 6.890908 3.893430 4.685641 4.406892 3.336509 5.812009 4.642357 4.339072 5.476465 2.493702 3.092907 1.790162 0.000000 3.221381 4.374298 7.253897 1.027283 9.245256 2.184687 3.461271 5.753704 5.345385 5.252068 6.663890 6.579302 3.042982 2.188622 8.628257 9.541487 10.893178 2.043235 10.588689 11.398455 2.476345 3.894482 4.760702 4.547715 5.114767 5.726197 5.622592 4.946277 7.435192 6.655250 6.558859 7.353870 2.937043 3.346873 3.000506 2.468614 0.000000 9.618099 5.125938 2.781846 8.891085 3.440304 11.299154 12.544919 14.710250 4.014207 5.147240 2.715740 4.242105 6.430653 7.607915 2.214457 1.092746 2.162083 9.729499 3.861677 3.433572 11.037823 12.091052 13.299668 13.477882 4.470407 4.069629 5.235762 6.166685 1.967197 3.193770 4.651712 4.640298 6.536792 6.771562 7.747191 7.589969 9.328813 0.000000 11.567247 7.344384 4.645423 11.129540 3.916928 13.567678 14.825672 16.933002 6.345912 7.034767 5.071004 5.932360 8.670299 9.830854 3.442340 2.165129 1.095986 11.843162 3.418077 2.186562 13.190158 14.139476 15.386724 15.678675 6.903545 6.223113 6.958707 7.978862 4.421489 5.529806 6.386906 5.916295 8.882480 8.871640 9.821857 9.881577 11.650158 2.478658 0.000000 9.939540 6.979810 4.433107 10.309335 2.079093 12.853855 14.178500 16.114073 6.797432 5.873466 5.803611 4.672041 8.255450 9.017598 3.324119 3.865331 3.422565 10.634974 1.097139 2.185755 12.091236 12.753767 14.118901 14.761577 7.795625 6.701217 5.730058 6.355445 5.966634 6.300556 5.183741 3.859734 8.966868 8.252852 8.524996 9.281094 11.125053 4.957754 4.349410 0.000000 11.748778 8.130745 5.299999 11.783309 3.425898 14.302334 15.604771 17.618187 7.499980 7.362337 6.296799 6.137450 9.470405 10.467490 3.907825 3.449591 2.200993 12.279042 2.185063 1.093340 13.698454 14.477505 15.798928 16.303095 8.316279 7.332175 7.195058 8.097543 6.015094 6.796619 6.635977 5.662760 9.949771 9.532844 10.191001 10.639557 12.475233 4.350539 2.549787 2.534373 0.000000 2.572317 7.128845 9.569000 4.082502 10.855309 3.414001 3.916045 4.643295 8.277082 7.122528 9.566522 8.560007 5.910315 5.171676 10.729410 11.893586 13.034485 2.733368 12.063813 13.134847 2.168549 1.093457 2.193339 3.438281 8.512410 8.233547 7.008970 6.443502 10.392760 9.869384 8.811135 8.829530 6.375735 5.362352 4.986759 6.012276 4.485916 12.011532 13.941979 12.258855 14.094177 0.000000 5.000127 9.269546 11.870949 5.838051 13.297572 3.909467 3.461455 2.751249 10.301049 9.478345 11.695816 10.956397 7.906773 7.180572 13.072802 14.157204 15.338678 4.716480 14.516387 15.529346 3.427316 2.179310 1.094899 2.204009 10.348241 10.233699 9.358014 8.874442 12.450972 11.968441 11.183996 11.306470 8.108145 7.403308 7.227976 7.881424 5.830304 14.172197 16.193380 14.756096 16.500653 2.567025 0.000000 6.941191 10.632289 13.406036 7.019130 15.089510 4.446988 3.276353 1.015641 11.521282 11.139148 12.982038 12.629580 9.179370 8.478328 14.680767 15.643506 16.902818 6.264020 16.353572 17.262674 4.762690 4.089454 2.716304 2.099704 11.332092 11.509435 11.098670 10.645839 13.655580 13.167667 12.788984 13.139052 9.092510 8.828876 8.794985 8.981736 6.631575 15.500270 17.676047 16.710633 18.274853 4.883089 2.578292 0.000000 7.018537 10.087335 12.934876 6.501896 14.806973 3.813813 2.455762 1.018821 10.879582 10.808436 12.338208 12.266076 8.628166 7.953658 14.256166 15.127273 16.441261 6.078430 16.104797 16.928966 4.616550 4.476340 3.367556 2.059096 10.537462 10.954692 10.868454 10.409095 12.964449 12.438645 12.358083 12.903427 8.361472 8.440727 8.460338 8.300395 5.887778 14.874449 17.155732 16.562265 17.973237 5.484729 3.759581 1.762661 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21N7O</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="2.735468"
                                 y3="1.836696"
                                 z3="0.287585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.167891"
                                 y3="-0.774799"
                                 z3="0.406886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.011781"
                                 y3="-0.326169"
                                 z3="0.257054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.596249"
                                 y3="-0.441311"
                                 z3="0.832493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.677801"
                                 y3="1.328191"
                                 z3="0.085111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.178013"
                                 y3="-0.839284"
                                 z3="0.19553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.473851"
                                 y3="-1.139233"
                                 z3="-0.090667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="8.605524"
                                 y3="-0.519951"
                                 z3="-0.790138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.036872"
                                 y3="-1.686011"
                                 z3="-0.372888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.714969"
                                 y3="0.607548"
                                 z3="0.358423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.469695"
                                 y3="-1.693007"
                                 z3="0.201996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.13337"
                                 y3="0.642412"
                                 z3="0.948937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.26044"
                                 y3="-0.850457"
                                 z3="0.023617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.177533"
                                 y3="-0.420021"
                                 z3="1.198417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.326889"
                                 y3="0.004612"
                                 z3="-0.070511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.27944"
                                 y3="-0.955313"
                                 z3="-0.552598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.572513"
                                 y3="-0.520299"
                                 z3="-0.890206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.261912"
                                 y3="0.680765"
                                 z3="0.397216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.937032"
                                 y3="1.7172"
                                 z3="-0.247174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.927657"
                                 y3="0.844425"
                                 z3="-0.745543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.709942"
                                 y3="0.441317"
                                 z3="0.057098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.535433"
                                 y3="1.50873"
                                 z3="-0.385909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.869749"
                                 y3="1.23059"
                                 z3="-0.686476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.315624"
                                 y3="-0.120465"
                                 z3="-0.526495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.624922"
                                 y3="-2.710885"
                                 z3="-0.315757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.086968"
                                 y3="-1.391828"
                                 z3="-1.452689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.740907"
                                 y3="0.991227"
                                 z3="-0.692362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.065295"
                                 y3="1.280185"
                                 z3="0.945095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.098449"
                                 y3="-2.332244"
                                 z3="-0.437207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.443231"
                                 y3="-2.136205"
                                 z3="1.221184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.078322"
                                 y3="0.385522"
                                 z3="2.02862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.588294"
                                 y3="1.638819"
                                 z3="0.844466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.495267"
                                 y3="-1.898017"
                                 z3="-0.246518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.497786"
                                 y3="-0.219218"
                                 z3="-0.866603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.934161"
                                 y3="0.611171"
                                 z3="1.506757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.001806"
                                 y3="-1.090704"
                                 z3="2.057872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.150208"
                                 y3="-1.30596"
                                 z3="0.861173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.027976"
                                 y3="-2.014186"
                                 z3="-0.650813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.305368"
                                 y3="-1.247317"
                                 z3="-1.258385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.151289"
                                 y3="2.783178"
                                 z3="-0.100549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.926108"
                                 y3="1.211945"
                                 z3="-0.997371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.098722"
                                 y3="2.507181"
                                 z3="-0.4755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.555132"
                                 y3="2.011352"
                                 z3="-1.032114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.316329"
                                 y3="0.130037"
                                 z3="-1.112315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.837648"
                                 y3="-1.501883"
                                 z3="-0.648985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C16H21N7O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2174999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0186771 0.0577367 0.0560101</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= 17391 NPrTT= 88977 LenC2= 12681 LenP2D= 39410.</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= 282 RedAO= T EigKep= 1.46D-03 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 254 254 255 255 255 MxSgAt= 45 MxSgA2= 45.</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">-1079.00279963905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.98841008426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014389554796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.90101191736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087398166902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.03566638200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134654464639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.29175165967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256085277672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.34457778292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052826123256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35296665333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008388870409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35488615225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001919498919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35529487856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408726306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35542004842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125169866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35543162102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011572595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35543625942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004638401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553623862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099979204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553630988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553651378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553665864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553669325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553669452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553669459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.35553669462</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">-1079.35553669</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">1.074189453622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.212751872864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.210267305440e+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=807738172.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261064 IEndB=      261064 NGot=   939524096 MDV=   143118377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118377 LenY=   143038412</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=  39903 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523360 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=807490538.</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= 39903 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 6.78D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.51D+02 3.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 9.22D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.34D-04 2.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.06D-08 2.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 7.71D-12 2.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.59D-15 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 642 with 138 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 240.55 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">378.482 -19.524 211.274 -1.119 -1.481 131.896</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">583.093 -54.887 475.337 -0.029 -12.391 227.783</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">PT4147.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-29T06:54:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.72830 -14.04650 -14.03796 -14.03751 -14.01743 -14.01415 -13.99030 -13.97743 -10.00321 -9.99732 -9.96600 -9.95153 -9.94224 -9.93949 -9.93189 -9.92625 -9.92348 -9.92302 -9.91916 -9.91354 -9.91270 -9.91044 -9.90033 -9.89219 -0.95200 -0.93668 -0.88438 -0.86950 -0.84854 -0.83752 -0.81656 -0.76221 -0.74338 -0.71666 -0.69793 -0.69245 -0.67093 -0.63117 -0.61865 -0.60324 -0.59088 -0.56958 -0.54984 -0.54150 -0.52458 -0.51438 -0.50236 -0.50125 -0.49046 -0.47664 -0.45247 -0.44080 -0.43541 -0.42590 -0.41971 -0.41555 -0.40533 -0.40336 -0.39482 -0.38916 -0.38757 -0.38626 -0.37559 -0.36965 -0.36478 -0.34888 -0.34343 -0.34136 -0.33463 -0.33149 -0.32089 -0.31166 -0.31139 -0.30676 -0.30164 -0.29159 -0.28305 -0.28080 -0.25545 -0.24026 -0.21615 -0.21008 -0.20195 -0.19907 -0.19207 -0.16968 -0.16176</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.09482 -0.07454 -0.04369 -0.01858 0.00826 0.04106 0.07209 0.08100 0.08410 0.08460 0.08639 0.09468 0.09919 0.10062 0.10674 0.10838 0.11697 0.12838 0.13071 0.13259 0.13677 0.13888 0.14340 0.14739 0.14949 0.15607 0.15974 0.16825 0.17150 0.17513 0.18084 0.18209 0.18997 0.19228 0.19747 0.20414 0.20888 0.21194 0.21801 0.22041 0.22343 0.23000 0.23667 0.24059 0.24735 0.24995 0.25201 0.25606 0.26743 0.27097 0.27988 0.28891 0.29660 0.30181 0.30770 0.31160 0.31340 0.31823 0.32879 0.33099 0.33870 0.34159 0.34446 0.34858 0.35429 0.35713 0.35920 0.36341 0.36917 0.37522 0.38141 0.38461 0.38980 0.39228 0.39882 0.40067 0.40598 0.41032 0.41614 0.42232 0.42842 0.43868 0.44169 0.44358 0.45071 0.46019 0.46964 0.47554 0.47925 0.48758 0.49088 0.50148 0.51123 0.51408 0.54800 0.55305 0.55691 0.55878 0.56463 0.56953 0.58697 0.59939 0.60793 0.61463 0.62306 0.62948 0.64064 0.64737 0.67307 0.67512 0.69505 0.70694 0.71539 0.72471 0.74200 0.76887 0.78247 0.80430 0.80869 0.81513 0.82163 0.83029 0.85372 0.85799 0.87322 0.89274 0.89843 0.89959 0.90202 0.91918 0.92386 0.93650 0.94750 0.95215 0.96246 0.96937 0.97889 0.99159 1.01030 1.02622 1.03987 1.04279 1.07713 1.08036 1.09079 1.09708 1.11321 1.12999 1.13882 1.14170 1.16362 1.18020 1.19631 1.20473 1.22650 1.23483 1.25454 1.29594 1.31818 1.33317 1.36928 1.38032 1.40958 1.43476 1.46387 1.48200 1.51156 1.51759 1.57204 1.58371 1.70907 22.28181 22.32593 22.45753 22.49971 22.50744 22.52935 22.55426 22.56112 22.57412 22.61689 22.62706 22.64224 22.64818 22.68085 22.71259 22.74262 31.42118 31.48000 31.51540 31.52061 31.54026 31.56074 31.59106 41.56914</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.284491 -0.083746 -0.148650 -0.356084 -0.107128 -0.124957 -0.135575 -0.634335 -0.355011 -0.355164 -0.371754 -0.395770 -0.323418 -0.399335 0.246810 -0.323057 -0.181430 0.184790 -0.347318 -0.221002 -0.019286 -0.202153 -0.292835 0.205877 0.209224 0.185132 0.198863 0.215702 0.197764 0.217818 0.209458 0.273074 0.197996 0.216558 0.244813 0.234777 0.342812 0.214356 0.227621 0.230972 0.226478 0.287419 0.235487 0.320771 0.337927</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.284491 -0.083746 -0.148650 -0.013272 -0.107128 -0.124957 -0.135575 0.024363 0.039345 0.059402 0.043829 0.086761 0.091137 0.080256 0.246810 -0.108701 0.046191 0.184790 -0.116346 0.005476 -0.019286 0.085266 -0.057348 0.205877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.05894281e+00 -8.54157022e-01 -7.68385355e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78481974e+02 -1.95241343e+01 2.11274157e+02 -1.11920888e+00 -1.48131791e+00 1.31896253e+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">-5.7823 -0.0011 -0.0005 0.0007 1.1658 8.0768 9.8291 14.3801 18.5853</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">8.6739 13.3371 18.2422 30.8983 55.3293 62.0146 73.0243 80.7534 99.8106 135.7273 146.4348 170.0033 214.2831 236.8803 250.1371 275.9145 285.1526 310.2650 321.0755 358.8687 360.5559 392.7752 404.4291 408.9146 410.2011 417.3579 468.2338 473.0610 487.3703 495.1536 509.1712 560.4380 572.5260 608.9670 615.8873 627.2558 648.6344 693.4619 725.2686 726.0803 729.1374 752.8060 767.2386 774.2393 780.9400 819.5373 835.5087 841.5421 844.6087 850.0442 927.7338 941.7276 943.3459 952.5438 975.2175 976.5645 994.1827 998.4314 1000.2910 1014.4432 1041.7314 1047.6632 1053.6773 1058.7321 1077.6171 1094.2759 1103.9368 1116.0463 1143.1639 1153.3970 1165.5333 1170.4350 1188.1647 1193.6498 1202.5506 1234.0905 1253.3685 1267.0293 1271.2776 1294.6742 1296.1449 1302.0513 1304.5886 1325.7522 1330.5595 1339.1290 1353.7984 1363.9095 1370.2527 1376.9697 1390.6186 1392.8890 1416.2821 1425.1246 1449.7865 1454.7834 1457.1936 1463.3581 1468.7602 1478.7490 1486.7300 1505.8444 1542.3826 1551.3239 1582.0166 1598.4009 1607.8530 1621.9033 2854.9661 2872.5964 2894.8154 2946.1956 2953.5429 3020.0357 3021.2695 3030.8405 3055.6814 3088.1270 3090.1603 3097.8084 3117.3401 3133.8272 3142.5876 3165.0935 3176.2970 3177.0624 3469.3797 3545.0587 3699.7851</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.6784 6.3603 4.1292 5.3353 3.3341 3.5572 5.5799 7.2252 5.8971 3.8055 3.9770 3.0219 4.3064 3.7412 2.0332 4.2359 3.5654 3.5223 3.6940 3.6841 2.9845 4.0429 1.2164 2.3822 3.1179 4.5538 3.6340 2.8916 1.7713 5.0673 2.7781 4.8229 1.7940 4.0165 5.8810 2.7619 7.1044 5.3127 1.1313 1.6790 4.5129 1.6228 2.5720 3.6629 7.0007 4.3509 2.3829 1.6701 1.4310 1.6371 4.1197 1.5136 2.2082 4.2928 1.3210 5.2691 1.3358 1.6890 2.6142 3.7624 2.6136 2.1376 2.2594 2.2798 2.0879 1.6690 2.4144 1.2614 2.5793 2.7517 2.7868 1.1293 5.2833 2.1313 1.1413 1.5894 1.4814 2.1342 1.3868 1.6985 1.7105 1.8803 1.2365 1.3385 1.7146 1.7863 1.4411 1.3282 2.4987 1.4577 1.7766 1.5874 5.9478 2.1669 1.0947 1.1226 1.0901 1.1083 1.1635 1.0996 2.6792 2.1382 4.2913 5.2240 3.3985 6.0614 8.1380 1.5531 1.0704 1.0706 1.0685 1.0694 1.0695 1.0873 1.0632 1.0893 1.0895 1.0908 1.1043 1.0919 1.0893 1.0885 1.0910 1.0923 1.0999 1.0973 1.0778 1.0452 1.1042</array>
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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2174999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21N7O/c17-14-5-4-13(20-21-14)16(24)19-7-8-22-9-11-23(12-10-22)15-3-1-2-6-18-15/h1-6,19H,7-12,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,16,22,23,19,14,13,9,10,11,12,21,24,15,18,8,5,4,6,7,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.2,20.2,21.2,24.1/rA:45O1NNNN2N2N2NCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s2;s3s9;s3s10;s2;s4s13;s3s5;s15;s16;s1s4;s5;s17s19;s6s18;s21;s22;s7s8s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s17;s19;s20;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
