<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="3.69156"
                        y3="-2.36765"
                        z3="-0.73021"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.54366"
                        y3="-1.50433"
                        z3="0.11541"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.78085"
                        y3="-1.68457"
                        z3="0.32164"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.04581"
                        y3="2.72455"
                        z3="-1.8157"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.66163"
                        y3="-0.50482"
                        z3="0.14451"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.39385"
                        y3="0.48367"
                        z3="1.70265"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.24435"
                        y3="1.94983"
                        z3="0.00552"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.91579"
                        y3="0.21854"
                        z3="-0.74987"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.26101"
                        y3="-0.55576"
                        z3="1.57822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10632"
                        y3="0.9161"
                        z3="-0.12735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78566"
                        y3="-0.8235"
                        z3="-0.88352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.83134"
                        y3="1.89556"
                        z3="1.43213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.50312"
                        y3="0.1641"
                        z3="0.67714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.35283"
                        y3="1.63058"
                        z3="-1.02124"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8027"
                        y3="-1.59506"
                        z3="-1.17916"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.13355"
                        y3="-2.81356"
                        z3="-1.20257"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.04537"
                        y3="-2.93588"
                        z3="0.03126"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0720"
                        y3="-1.48333"
                        z3="-0.15923"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.63752"
                        y3="-0.11484"
                        z3="0.11763"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1056"
                        y3="0.63414"
                        z3="-0.96154"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.70959"
                        y3="0.37425"
                        z3="1.42699"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.65245"
                        y3="1.91356"
                        z3="-0.7234"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.25629"
                        y3="1.64227"
                        z3="1.65303"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.72672"
                        y3="2.41679"
                        z3="0.59412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.81678"
                        y3="0.44362"
                        z3="2.73135"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.83917"
                        y3="2.96776"
                        z3="-0.19023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.71569"
                        y3="-0.0102"
                        z3="-1.48909"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.64426"
                        y3="-1.5642"
                        z3="1.80713"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.46796"
                        y3="-0.35287"
                        z3="2.32088"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.65864"
                        y3="0.97729"
                        z3="-1.13368"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29304"
                        y3="1.14156"
                        z3="0.58573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.18398"
                        y3="-1.83787"
                        z3="-0.71746"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.38177"
                        y3="-0.81326"
                        z3="-1.91021"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.05384"
                        y3="2.14582"
                        z3="2.17469"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.62548"
                        y3="2.65288"
                        z3="1.54843"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.33328"
                        y3="0.88464"
                        z3="0.77585"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.93378"
                        y3="-0.83199"
                        z3="0.87674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.15925"
                        y3="2.38142"
                        z3="-0.95808"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.95294"
                        y3="1.69298"
                        z3="-2.04778"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.8987"
                        y3="-2.43241"
                        z3="0.37154"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.20628"
                        y3="-0.66122"
                        z3="-1.29082"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.47851"
                        y3="-1.64086"
                        z3="-2.06281"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.76212"
                        y3="-2.75567"
                        z3="-2.11576"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.45301"
                        y3="-3.74721"
                        z3="-1.30156"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.78016"
                        y3="-3.76146"
                        z3="-0.13062"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.44448"
                        y3="-3.19162"
                        z3="0.9331"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.21296"
                        y3="-0.91483"
                        z3="0.6738"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.05591"
                        y3="0.22825"
                        z3="-1.97041"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.35733"
                        y3="-0.22796"
                        z3="2.26131"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.31696"
                        y3="2.02869"
                        z3="2.67084"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.14056"
                        y3="3.40369"
                        z3="0.78201"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.70717"
                        y3="3.45958"
                        z3="-1.60973"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.27726"
                        y3="2.23814"
                        z3="-2.67083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <formula concise="C20H29N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</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/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/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-12073.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=000216632.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">000216632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="53">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">18 5 15 40 17 18 47 22 52 53 9 10 11 9 12 13 25 10 12 14 26 11 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 16 41 42 17 43 44 45 46 19 20 21 22 48 23 49 24 24 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2214 1.4999 1.4944 1.0262 1.4802 1.3924 1.0193 1.4162 1.01 1.0107 1.5548 1.5496 1.5562 1.5425 1.5437 1.5441 1.113 1.5432 1.5436 1.5443 1.113 1.543 1.5441 1.5442 1.1129 1.1028 1.1053 1.1031 1.1049 1.1024 1.1033 1.1039 1.1035 1.1037 1.1034 1.1037 1.1034 1.5368 1.1137 1.1134 1.5391 1.1101 1.1071 1.117 1.1135 1.5064 1.3945 1.3996 1.4116 1.0886 1.3992 1.0876 1.4123 1.3937 1.0904 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 15 17 17 18 22 22 52 2 2 2 9 9 10 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 7 7 34 6 6 6 8 8 36 7 7 7 8 8 38 2 2 2 16 16 41 15 15 15 17 17 43 3 3 3 16 16 45 1 1 3 18 18 20 19 19 22 19 19 23 4 4 20 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 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="108">15 40 40 18 47 47 52 53 53 9 10 11 10 11 11 12 13 25 13 25 25 12 14 26 14 26 26 13 14 27 14 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 8 38 39 38 39 39 16 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 3 19 19 20 21 21 22 48 48 23 49 49 20 24 24 24 50 50 23 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">115.2671 109.8747 109.4429 121.0086 115.4252 121.7883 116.1904 116.1424 111.8915 106.4633 109.9096 112.8975 109.2664 108.9044 109.3119 109.5466 109.5459 109.2324 109.5529 109.4727 109.4764 109.6611 109.4886 109.2117 109.5273 109.4595 109.4786 109.5617 109.5909 109.2742 109.4705 109.464 109.4659 109.5993 110.8138 109.6929 110.1343 110.4297 106.1248 109.5646 110.8755 109.7347 109.9181 110.5229 106.1834 109.4817 110.4817 110.3895 110.1043 110.0259 106.3192 109.4315 110.2507 110.303 110.2362 110.3002 106.2835 109.4649 110.2328 110.3086 110.2272 110.3323 106.237 109.5047 110.2295 110.2865 110.2226 110.3236 106.2342 111.309 107.5471 112.8968 109.6975 108.9699 106.2596 114.3137 108.4287 110.3198 109.1567 108.5759 105.6894 112.6099 109.0498 107.6628 109.4079 110.3551 107.615 121.813 123.5881 114.5784 118.145 120.5795 121.2658 119.0959 120.1068 120.7948 119.2052 120.4978 120.2921 119.7702 120.058 120.0459 120.8469 119.5839 119.5691 119.5389 120.3312 120.1284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="180">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="180">15 15 15 40 40 40 5 5 5 40 40 40 18 18 18 47 47 47 17 17 47 47 52 52 53 53 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 12 12 12 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 9 12 12 12 25 25 25 12 12 12 14 14 14 26 26 26 10 10 10 14 14 14 26 26 26 10 10 10 12 12 12 26 26 26 13 13 13 14 14 14 27 27 27 11 11 11 14 14 14 27 27 27 11 11 11 13 13 13 27 27 27 2 2 2 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 3 3 18 18 21 21 18 18 20 20 19 19 48 48 19 19 49 49 4 4 20 20 21 21 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="180">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="180">5 5 5 5 5 5 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="180">9 10 11 9 10 11 16 41 42 16 41 42 16 45 46 16 45 46 1 19 1 19 20 24 20 24 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 5 28 29 5 28 29 5 28 29 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 5 30 31 5 30 31 5 30 31 6 34 35 6 34 35 6 34 35 8 38 39 8 38 39 8 38 39 5 32 33 5 32 33 5 32 33 6 36 37 6 36 37 6 36 37 7 38 39 7 38 39 7 38 39 17 43 44 17 43 44 17 43 44 3 45 46 3 45 46 3 45 46 20 21 20 21 22 48 22 48 23 49 23 49 4 24 4 24 24 50 24 50 23 51 23 51 22 51 22 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="180">-178.6774 -60.4501 61.8798 57.1271 175.3544 -62.3158 -169.2115 70.6042 -46.2883 -44.7899 -164.9742 78.1333 -94.5646 27.0778 143.5615 70.5095 -167.8481 -51.3644 -6.744 174.8452 -170.861 10.7282 -159.2804 24.7964 -24.51 159.5667 178.1572 -60.0898 56.7589 59.5073 -178.7397 -61.8911 -59.8338 61.9192 178.7678 -175.9218 62.579 -54.4036 -59.4412 179.0596 62.0771 59.6475 -61.8517 -178.8342 177.8598 56.4373 -60.8745 59.8368 -61.5857 -178.8975 -59.476 179.1015 61.7897 -59.9718 177.8685 60.9818 60.2206 -61.9391 -178.8258 -179.8736 57.9667 -58.9199 60.2151 -61.1909 -178.2659 -59.9731 178.6209 61.546 179.9696 58.5636 -58.5113 -60.195 178.4 61.3893 59.9936 -61.4114 -178.4221 -179.9514 58.6436 -58.3671 60.0262 -177.9002 -61.0166 -60.1701 61.9036 178.7872 179.9687 -57.9577 58.9259 -60.2408 61.1739 178.2385 59.9318 -178.6535 -61.5889 179.968 -58.6173 58.4473 60.3231 -178.254 -61.2621 -59.9549 61.4681 178.46 -179.9794 -58.5565 58.4355 -60.2946 61.3554 178.2202 59.8337 -178.5163 -61.6515 179.7797 -58.5704 58.2944 60.2803 -178.3112 -61.2897 -59.9214 61.487 178.5086 -179.9101 -58.5016 58.5199 -60.2637 178.3091 61.299 59.9202 -61.5069 -178.517 179.9077 58.4805 -58.5296 -50.0177 -172.0302 72.6705 68.888 -53.1244 -168.4237 -175.1656 62.822 -52.4773 -51.0514 -172.4903 69.285 70.5617 -50.8772 -169.1019 -174.6822 63.8789 -54.3457 56.6214 -122.258 -124.9998 56.1208 -179.347 0.0758 -0.4757 178.9471 179.1685 -0.0378 0.3246 -178.8818 -175.5929 0.3308 4.9884 -179.0878 -0.0246 -179.8999 179.1835 -0.6919 175.8704 -3.6726 -0.0415 -179.5845 -0.113 179.431 179.7624 -0.6936</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="180">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 20503 NPrTT= 102969 LenC2= 17195 LenP2D= 52863.</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= 298 RedAO= T EigKep= 7.66D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                            dictRef=""
                            size="153">0.00147 0.00380 0.00422 0.00635 0.00765 0.00906 0.00923 0.00926 0.01010 0.01066 0.01080 0.01097 0.01175 0.01468 0.01644 0.01790 0.01800 0.01949 0.02037 0.02053 0.02097 0.02109 0.02134 0.02148 0.02222 0.02542 0.02733 0.02815 0.03805 0.03875 0.04090 0.04105 0.04184 0.04285 0.04465 0.04525 0.04570 0.04602 0.04626 0.04640 0.04676 0.04731 0.04848 0.04930 0.04972 0.05134 0.05239 0.05420 0.05502 0.05744 0.06059 0.06204 0.06761 0.07168 0.07210 0.07705 0.07726 0.07734 0.07746 0.07818 0.07915 0.07938 0.07991 0.08505 0.08680 0.08758 0.08823 0.09086 0.09222 0.09421 0.09538 0.10616 0.12207 0.12474 0.13072 0.13443 0.14818 0.15011 0.15516 0.15708 0.15883 0.15944 0.16002 0.16009 0.16028 0.21503 0.21992 0.22255 0.23235 0.23353 0.23845 0.24342 0.24433 0.24600 0.24638 0.24697 0.24936 0.25041 0.25321 0.25698 0.25821 0.25857 0.26139 0.26531 0.27900 0.27975 0.28074 0.28466 0.28636 0.31238 0.31571 0.31984 0.32189 0.32227 0.32254 0.32289 0.32293 0.32398 0.32617 0.32881 0.33040 0.33112 0.33170 0.33262 0.33275 0.33285 0.33293 0.33300 0.33319 0.33333 0.33371 0.33405 0.33499 0.34418 0.34802 0.35032 0.35164 0.35375 0.36276 0.40956 0.41536 0.42728 0.43215 0.44157 0.44463 0.44967 0.45573 0.45911 0.46168 0.46573 0.48320 0.49446 0.85461</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.94202328D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00168802 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="344">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180</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">0.000099 0.000012 0.009036 0.001688</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">-1.646792e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">18 5 15 40 17 18 47 22 52 53 9 10 11 9 12 13 25 10 12 14 26 11 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 16 41 42 17 43 44 45 46 19 20 21 22 48 23 49 24 24 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.277 1.4975 1.4878 1.0333 1.466 1.3807 1.0276 1.396 1.0153 1.0155 1.5548 1.5546 1.563 1.5515 1.5529 1.5527 1.1079 1.553 1.5523 1.5532 1.1076 1.5547 1.5526 1.5532 1.1082 1.1113 1.1079 1.1078 1.1082 1.1103 1.1081 1.1086 1.1085 1.1084 1.1089 1.1083 1.1087 1.5478 1.1051 1.1148 1.5589 1.1061 1.1091 1.1029 1.1065 1.5127 1.4112 1.4215 1.4216 1.0964 1.4126 1.0953 1.4262 1.4091 1.0963 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 15 17 17 18 22 22 52 2 2 2 9 9 10 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 7 7 34 6 6 6 8 8 36 7 7 7 8 8 38 2 2 2 16 16 41 15 15 15 17 17 43 3 3 3 16 16 45 1 1 3 18 18 20 19 19 22 19 19 23 4 4 20 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 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="108">15 40 40 18 47 47 52 53 53 9 10 11 10 11 11 12 13 25 13 25 25 12 14 26 14 26 26 13 14 27 14 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 8 38 39 38 39 39 16 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 3 19 19 20 21 21 22 48 48 23 49 49 20 24 24 24 50 50 23 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">118.4333 109.3765 110.3453 123.1037 113.5484 122.4198 120.9752 120.5977 118.3961 107.0134 110.3843 113.6844 108.6324 108.287 108.7036 109.1474 109.6023 109.2167 109.467 109.7006 109.692 109.6642 109.4621 108.9807 109.4158 109.6577 109.6465 109.3942 109.2634 109.3222 109.5071 109.6877 109.6514 110.7904 109.3439 108.8934 109.8753 110.6286 107.229 110.3083 110.3551 109.2819 109.2253 110.4404 107.18 110.4784 109.2637 110.0375 110.1116 109.5656 107.3286 109.3974 110.0896 110.0166 110.0504 110.022 107.2418 109.4142 110.0341 110.095 110.0572 110.0625 107.1534 109.4999 110.0167 110.0208 110.002 110.0533 107.2219 111.3989 107.8819 113.5192 108.5459 108.4835 106.8066 113.7563 107.6768 110.2605 109.7877 108.2879 106.854 112.6432 107.6203 108.2105 110.2723 109.6875 108.2806 122.3056 121.6118 116.0796 116.6831 123.3674 119.9463 121.0314 117.6921 121.2728 119.1428 121.2399 119.5503 120.5045 120.8048 118.6907 121.1574 119.6723 119.1676 120.0242 119.8184 120.154</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="179">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="179">15 15 15 40 40 40 5 5 5 40 40 40 18 18 18 47 47 47 17 17 47 47 52 52 53 53 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 12 12 12 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 9 12 12 12 25 25 25 12 12 12 14 14 14 26 26 26 10 10 10 14 14 14 26 26 26 10 10 10 12 12 12 26 26 26 13 13 13 14 14 14 27 27 27 11 11 11 14 14 14 27 27 27 11 11 11 13 13 13 27 27 27 2 2 2 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 3 3 18 18 21 21 18 18 20 20 19 19 48 48 19 19 49 49 4 4 20 20 21 21 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="179">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="179">5 5 5 5 5 5 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="179">9 10 11 9 10 11 16 41 42 16 41 42 16 45 46 16 45 46 1 19 1 19 20 24 20 24 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 5 28 29 5 28 29 5 28 29 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 5 30 31 5 30 31 5 30 31 6 34 35 6 34 35 6 34 35 8 38 39 8 38 39 8 38 39 5 32 33 5 32 33 5 32 33 6 36 37 6 36 37 6 36 37 7 38 39 7 38 39 7 38 39 17 43 44 17 43 44 17 43 44 3 45 46 3 45 46 3 45 46 20 21 20 21 22 48 22 48 23 49 23 49 4 24 4 24 24 50 24 50 23 51 23 51 22 51 22</array>
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                     </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="3.691555"
                                 y3="-2.367648"
                                 z3="-0.730209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.543657"
                                 y3="-1.504325"
                                 z3="0.115411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.780846"
                                 y3="-1.684571"
                                 z3="0.32164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.045813"
                                 y3="2.724554"
                                 z3="-1.815695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.661625"
                                 y3="-0.50482"
                                 z3="0.144511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.393849"
                                 y3="0.483671"
                                 z3="1.702651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.244354"
                                 y3="1.949825"
                                 z3="0.005516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.915794"
                                 y3="0.218535"
                                 z3="-0.749874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.261008"
                                 y3="-0.555758"
                                 z3="1.578217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.106324"
                                 y3="0.916099"
                                 z3="-0.127345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.785659"
                                 y3="-0.823501"
                                 z3="-0.883517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.83134"
                                 y3="1.895558"
                                 z3="1.43213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.503122"
                                 y3="0.164096"
                                 z3="0.677136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.352833"
                                 y3="1.630577"
                                 z3="-1.02124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.802701"
                                 y3="-1.595056"
                                 z3="-1.179159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.133552"
                                 y3="-2.813559"
                                 z3="-1.202567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.045373"
                                 y3="-2.935881"
                                 z3="0.031258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.072005"
                                 y3="-1.483328"
                                 z3="-0.159228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.637523"
                                 y3="-0.11484"
                                 z3="0.117627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.105605"
                                 y3="0.634137"
                                 z3="-0.96154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.709593"
                                 y3="0.374249"
                                 z3="1.426987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.652448"
                                 y3="1.913564"
                                 z3="-0.723404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.256288"
                                 y3="1.642266"
                                 z3="1.653032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.72672"
                                 y3="2.416791"
                                 z3="0.594118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.816783"
                                 y3="0.443618"
                                 z3="2.73135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.839174"
                                 y3="2.967763"
                                 z3="-0.190229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.71569"
                                 y3="-0.0102"
                                 z3="-1.489094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.644263"
                                 y3="-1.564199"
                                 z3="1.807129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.467963"
                                 y3="-0.35287"
                                 z3="2.320878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.658637"
                                 y3="0.977288"
                                 z3="-1.133676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.293044"
                                 y3="1.141556"
                                 z3="0.585725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.183977"
                                 y3="-1.837873"
                                 z3="-0.717461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.381766"
                                 y3="-0.813262"
                                 z3="-1.910205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.053836"
                                 y3="2.145824"
                                 z3="2.174691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.625477"
                                 y3="2.652881"
                                 z3="1.548432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.333279"
                                 y3="0.88464"
                                 z3="0.775848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.933776"
                                 y3="-0.831987"
                                 z3="0.87674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.159249"
                                 y3="2.381415"
                                 z3="-0.958081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.952944"
                                 y3="1.692976"
                                 z3="-2.047784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.898696"
                                 y3="-2.432414"
                                 z3="0.371542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.206281"
                                 y3="-0.661216"
                                 z3="-1.290822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.478514"
                                 y3="-1.640862"
                                 z3="-2.062808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.762115"
                                 y3="-2.755669"
                                 z3="-2.115758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.453005"
                                 y3="-3.747214"
                                 z3="-1.30156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.780156"
                                 y3="-3.761464"
                                 z3="-0.130615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.444476"
                                 y3="-3.19162"
                                 z3="0.933097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.212961"
                                 y3="-0.914833"
                                 z3="0.673804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.055915"
                                 y3="0.228248"
                                 z3="-1.970407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.357329"
                                 y3="-0.227963"
                                 z3="2.261312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.316955"
                                 y3="2.028694"
                                 z3="2.670843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.140556"
                                 y3="3.403694"
                                 z3="0.78201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.707172"
                                 y3="3.459581"
                                 z3="-1.609729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.277262"
                                 y3="2.238136"
                                 z3="-2.670829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H29N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3859774 0.1078013 0.0954186</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-9.94445 -9.92742 -9.91975 -9.91331 -9.90479 -9.89930 -9.89584 -9.89461 -9.89452 -9.89373 -9.89328 -9.89302 -9.89024 -9.88272 -9.88232 -9.88215 -9.88205 -9.88203 -9.88133 -0.95470 -0.84171 -0.82990 -0.82069 -0.77729 -0.76723 -0.70331 -0.69293 -0.69274 -0.68451 -0.66489 -0.65750 -0.60990 -0.59882 -0.59679 -0.56761 -0.54689 -0.53495 -0.52196 -0.51979 -0.50980 -0.50194 -0.48576 -0.46713 -0.46374 -0.43476 -0.42408 -0.42040 -0.41029 -0.40235 -0.40081 -0.39919 -0.39878 -0.39032 -0.38101 -0.37783 -0.37378 -0.36554 -0.35738 -0.34963 -0.34615 -0.34425 -0.34098 -0.34009 -0.33628 -0.33390 -0.31847 -0.31098 -0.30552 -0.30046 -0.29119 -0.28871 -0.28613 -0.28066 -0.27806 -0.27640 -0.26795 -0.25159 -0.23998 -0.23744 -0.22618 -0.20226 -0.18884 -0.17547 -0.16845</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.03951 -0.01925 0.01428 0.06118 0.06449 0.06958 0.08198 0.09640 0.10291 0.10484 0.10601 0.10888 0.11378 0.11496 0.11842 0.12182 0.12199 0.12694 0.12915 0.13208 0.14247 0.14499 0.14767 0.14982 0.15893 0.16038 0.16594 0.16734 0.17111 0.17298 0.17609 0.18088 0.18693 0.19210 0.19628 0.19909 0.20418 0.20563 0.20789 0.21161 0.21414 0.22280 0.22680 0.23010 0.23242 0.23323 0.23700 0.24115 0.25013 0.25448 0.26080 0.26417 0.27260 0.27731 0.27809 0.28298 0.28596 0.29130 0.29325 0.30040 0.30164 0.30652 0.31151 0.32397 0.32781 0.33813 0.34443 0.34781 0.35593 0.35873 0.36313 0.36893 0.37021 0.37434 0.38164 0.38633 0.38890 0.39916 0.40244 0.40832 0.40984 0.41394 0.41568 0.42118 0.42691 0.43530 0.45199 0.45344 0.45959 0.46300 0.46979 0.47233 0.47482 0.47721 0.48698 0.50150 0.50745 0.51050 0.52018 0.52390 0.53002 0.53418 0.53813 0.54470 0.54733 0.55275 0.55673 0.57070 0.58007 0.58941 0.61845 0.64979 0.65559 0.66751 0.67213 0.67832 0.68792 0.70075 0.70997 0.72265 0.72675 0.73124 0.74028 0.76706 0.77305 0.80362 0.80669 0.81389 0.82618 0.83165 0.85016 0.88558 0.89262 0.90050 0.91636 0.91835 0.93582 0.93924 0.94919 0.95534 0.96075 0.96941 0.97903 0.99706 1.00633 1.02765 1.03426 1.04687 1.04906 1.05250 1.06111 1.06392 1.07397 1.08774 1.10128 1.10625 1.12294 1.13879 1.14286 1.15515 1.15878 1.17967 1.18826 1.19566 1.21755 1.22660 1.24064 1.24392 1.24708 1.26990 1.27224 1.28183 1.29400 1.33341 1.35716 1.39266 1.39644 1.43167 1.45989 1.48572 1.49216 1.51822 1.55636 1.66452 1.72719 22.29848 22.44997 22.53034 22.53752 22.56212 22.59999 22.60221 22.60290 22.60864 22.62576 22.67172 22.67435 22.68472 22.68764 22.69232 22.70304 22.70579 22.70773 22.71730 22.80369 31.49780 31.50194 31.59546 41.58162</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6000 2.5876 -0.4370</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6941</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.6251 -141.7323 -137.3974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.5087 -4.0040 -2.9069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7068 -1.8141 2.5209 25.5087 -4.0040 -2.9069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.6807 4.5288 -8.6753 19.0130 136.5661 -38.5979 53.9781 8.3963 8.1358 -25.6932</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11336.6216 -2591.5200 -1130.9502 609.2347 -73.6973 99.7634 -121.0464 195.7815 -114.2326 -2194.4842 -1960.5429 -647.4740 -208.3072 83.6815 26.9564</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="3.588711"
                                 y3="-2.095636"
                                 z3="-0.966432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.448737"
                                 y3="-1.748918"
                                 z3="-0.064509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.497095"
                                 y3="-1.882862"
                                 z3="0.034313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.439022"
                                 y3="2.666069"
                                 z3="-1.099298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.410136"
                                 y3="-0.611579"
                                 z3="0.092533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.738621"
                                 y3="0.656372"
                                 z3="1.871486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.701174"
                                 y3="1.917159"
                                 z3="-0.066623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.696671"
                                 y3="0.401242"
                                 z3="-0.461125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.773939"
                                 y3="-0.528522"
                                 z3="1.601904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.740591"
                                 y3="0.725868"
                                 z3="-0.331316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.732412"
                                 y3="-0.79021"
                                 z3="-0.721554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.049957"
                                 y3="1.981115"
                                 z3="1.444615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.042715"
                                 y3="0.463389"
                                 z3="1.051128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.004241"
                                 y3="1.723947"
                                 z3="-0.889529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.954744"
                                 y3="-2.075612"
                                 z3="-1.42936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.004745"
                                 y3="-3.297452"
                                 z3="-1.408679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.057126"
                                 y3="-3.248084"
                                 z3="-0.268454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.729416"
                                 y3="-1.386781"
                                 z3="-0.342106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.002373"
                                 y3="0.057476"
                                 z3="0.015556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.060611"
                                 y3="0.691064"
                                 z3="-0.670218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.263518"
                                 y3="0.773023"
                                 z3="0.996777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.39385"
                                 y3="2.048371"
                                 z3="-0.410089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.595826"
                                 y3="2.120271"
                                 z3="1.261125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.640823"
                                 y3="2.76297"
                                 z3="0.56788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.979317"
                                 y3="0.691986"
                                 z3="2.952308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.202524"
                                 y3="2.857199"
                                 z3="-0.374047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.624011"
                                 y3="0.258094"
                                 z3="-1.050744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.248687"
                                 y3="-1.481937"
                                 z3="1.919131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.841877"
                                 y3="-0.414534"
                                 z3="2.189826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.477821"
                                 y3="0.70125"
                                 z3="-1.407228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.796196"
                                 y3="0.857378"
                                 z3="0.233351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.217221"
                                 y3="-1.744936"
                                 z3="-0.427915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.50589"
                                 y3="-0.854436"
                                 z3="-1.804357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.129043"
                                 y3="2.140868"
                                 z3="2.040806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.722747"
                                 y3="2.839522"
                                 z3="1.642854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.741966"
                                 y3="1.300825"
                                 z3="1.246989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.554394"
                                 y3="-0.46965"
                                 z3="1.362924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.687836"
                                 y3="2.580516"
                                 z3="-0.724222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.768636"
                                 y3="1.696257"
                                 z3="-1.97254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.838455"
                                 y3="-2.592183"
                                 z3="0.387889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.394114"
                                 y3="-1.200809"
                                 z3="-1.805737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.770976"
                                 y3="-2.274925"
                                 z3="-2.162018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.502168"
                                 y3="-3.345423"
                                 z3="-2.390633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.587307"
                                 y3="-4.23514"
                                 z3="-1.301372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.949353"
                                 y3="-3.831313"
                                 z3="-0.551661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.633746"
                                 y3="-3.687615"
                                 z3="0.65448">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.746331"
                                 y3="-1.279487"
                                 z3="0.392418">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.622546"
                                 y3="0.096937"
                                 z3="-1.400525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.476903"
                                 y3="0.285673"
                                 z3="1.582803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.040039"
                                 y3="2.676485"
                                 z3="2.02501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.88489"
                                 y3="3.810116"
                                 z3="0.786301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.691443"
                                 y3="3.631148"
                                 z3="-0.910048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.985506"
                                 y3="2.148756"
                                 z3="-1.781267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H29N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589904 0.1347286 0.1085243</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= 285 285 285 285 286 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 20503 NPrTT= 102969 LenC2= 17686 LenP2D= 54721.</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= 298 RedAO= T EigKep= 7.05D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 290 290 291 291 291 MxSgAt= 53 MxSgA2= 53.</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">-1017.14355798234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.18203120728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038473224940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.53269405644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350662849158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.36992254683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162771509605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.65203725289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282114706054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66366189658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011624643696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66483430160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001172405022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66502172882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187427218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66502937563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007646808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66502401736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005358272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503294916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008931803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503121932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001729840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503340406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002184740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503348436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503348820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503348855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66503348861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1017.66503349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012986738387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.504907122628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.405687344968e+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">IVT=      288644 IEndB=      288644 NGot=   939524096 MDV=   939341195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341195 LenY=   939251950</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.02291014e+00 1.01803456e+00 -1.71929796e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036900912 -0.047476970 -0.037076778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005419488 0.006530926 -0.009924253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004099523 -0.008705583 -0.003905228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376351 -0.007973511 0.007875394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006836796 -0.010103164 0.005882915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003808 -0.000513580 0.008799202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794079 0.009121132 -0.002204699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008603453 -0.001118673 -0.006696254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001768934 0.005512713 -0.000798769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609015 -0.000246574 0.001911310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826317 0.003009955 0.000377323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391509 0.001901038 0.001859886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002616481 -0.000162182 0.000663238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917848 0.001497341 -0.001700577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949307 0.005641681 0.004373246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002032037 -0.000623138 -0.008108709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028321 -0.005039861 0.010499636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035140899 0.039824592 0.035038274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007661049 -0.012937456 -0.003580533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004882198 0.004757828 -0.001518258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004787558 -0.001777558 0.009080405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000518469 0.010547397 -0.015582209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954165 0.002770610 0.010486883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001289693 0.002525591 -0.001763121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934946 0.000163328 -0.002386604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836739 -0.002594732 0.000410196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001588973 0.000714257 0.001559389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001976220 -0.004896616 -0.001761588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002459993 0.001068550 -0.000943854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000927559 -0.000372839 -0.003352761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793092 -0.001034225 0.002809461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014916 -0.004342503 0.003035612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949877 0.001688434 -0.002539146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002826284 -0.000228259 0.001751227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091915 0.001626708 -0.000653611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001687492 0.002961610 0.000001351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306528 -0.003763721 0.000460922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002500991 0.001800940 0.001304980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103008 -0.000694325 -0.003001746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003381215 -0.004962431 0.002494083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001043808 -0.004834078 -0.000531526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552204 -0.001384279 -0.001199828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575495 0.000450381 0.001658802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794128 -0.001443930 0.001271510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106040 0.008615671 0.001501420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308007 0.001517968 -0.004176556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000938819 0.003637155 0.002594733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272460 -0.001686667 -0.004489034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001784141 -0.003123159 0.003272589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709469 0.001468346 0.003539375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002556140 0.006354150 0.000190780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352819 0.011317122 0.003476843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002520958 -0.004985413 -0.010285343</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047476970</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008681778</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">-1017.68085628623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088160159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025315366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088149062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088168726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088169431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088169768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088169783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68088169784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1017.68088170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012332062844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.598708781303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.453056078241e+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">IVT=      288644 IEndB=      288644 NGot=   939524096 MDV=   939341195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341195 LenY=   939251950</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">Fock matrices will be formed incrementally for  20 cycles.</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="298">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.706855 -14.002769 -13.999499 -13.984045 -9.978424 -9.945748 -9.932239 -9.917494 -9.917454 -9.905416 -9.900032 -9.898336 -9.898221 -9.896673 -9.896198 -9.895029 -9.891912 -9.888491 -9.888266 -9.886984 -9.886922 -9.886168 -9.885833 -9.884722 -0.918482 -0.835192 -0.832051 -0.817171 -0.776375 -0.755799 -0.702485 -0.692313 -0.691658 -0.677708 -0.662297 -0.653080 -0.611015 -0.598624 -0.597740 -0.564277 -0.542768 -0.534490 -0.523270 -0.521690 -0.509414 -0.503679 -0.482660 -0.466048 -0.465427 -0.429135 -0.427332 -0.425000 -0.411262 -0.402847 -0.399987 -0.399412 -0.397230 -0.387031 -0.378457 -0.370728 -0.368124 -0.364028 -0.358215 -0.351819 -0.348911 -0.345720 -0.342525 -0.341567 -0.331044 -0.328788 -0.315741 -0.307149 -0.301721 -0.294535 -0.292883 -0.288007 -0.285798 -0.283143 -0.280878 -0.278123 -0.262564 -0.255571 -0.242696 -0.240279 -0.214407 -0.195166 -0.182969 -0.174462 -0.168047 -0.051059 -0.016556 0.035729 0.053087 0.063208 0.063947 0.085745 0.089658 0.101753 0.102859 0.107486 0.109940 0.111114 0.114779 0.118243 0.118929 0.122611 0.124760 0.127682 0.128664 0.139950 0.143118 0.145560 0.148348 0.157862 0.159204 0.165727 0.167163 0.171206 0.172239 0.178274 0.183899 0.189425 0.192701 0.196482 0.200229 0.201125 0.206465 0.208206 0.213594 0.219724 0.221582 0.225179 0.227561 0.229629 0.233625 0.234605 0.239584 0.245020 0.253650 0.259067 0.262728 0.266038 0.271796 0.275337 0.281904 0.282241 0.289988 0.291201 0.299678 0.303294 0.308502 0.311091 0.321298 0.328636 0.336924 0.342582 0.348274 0.354517 0.359918 0.361956 0.365481 0.368332 0.373053 0.380573 0.387046 0.393692 0.396564 0.400138 0.407668 0.412276 0.413232 0.420430 0.426483 0.430203 0.438094 0.445312 0.448456 0.456186 0.464840 0.465585 0.468295 0.470097 0.477998 0.485519 0.493259 0.501571 0.502529 0.504057 0.519382 0.524546 0.527066 0.535616 0.544064 0.546167 0.551757 0.555451 0.571865 0.572658 0.587152 0.617632 0.647131 0.667099 0.670536 0.675413 0.682901 0.695286 0.702291 0.716473 0.729022 0.729548 0.736804 0.753705 0.780953 0.793410 0.803763 0.817875 0.823480 0.837057 0.846567 0.864515 0.880576 0.892665 0.913227 0.915491 0.920691 0.924659 0.952008 0.954389 0.964857 0.977204 0.980592 0.994271 1.002875 1.014033 1.044005 1.047778 1.050543 1.054905 1.063875 1.067923 1.076427 1.086005 1.111800 1.127965 1.129715 1.135084 1.143800 1.158249 1.174373 1.177767 1.185153 1.187688 1.203953 1.215194 1.226684 1.242206 1.246460 1.256256 1.260000 1.292982 1.306398 1.325446 1.336909 1.371931 1.389313 1.407509 1.434544 1.461152 1.499642 1.506441 1.518968 1.581061 1.656453 1.730880 22.291809 22.449621 22.531048 22.538621 22.564954 22.598405 22.600192 22.602836 22.618159 22.623337 22.668182 22.671579 22.681113 22.683271 22.684722 22.701034 22.702583 22.714322 22.719784 22.792293 31.498172 31.534468 31.585652 41.592125</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">29.117961 22.047107 22.044839 22.047893 15.957098 15.957574 15.960549 15.958786 15.958597 15.954195 15.955924 15.958949 15.958977 15.958841 15.955315 15.957638 15.954830 15.956267 15.953549 15.956425 15.957506 15.957445 15.957446 15.955996 2.425910 1.848846 1.713750 1.994933 1.369040 1.570413 1.466324 1.391402 1.388397 1.605535 1.580636 1.679330 1.502170 1.421095 1.452281 1.514709 1.532258 1.427703 1.322318 1.345267 1.440136 1.454708 1.292750 1.334257 0.997173 1.254277 1.261107 1.417627 1.195442 1.125983 1.092510 1.021511 1.274891 1.299407 1.232031 1.272720 1.172798 1.368545 1.105342 1.230566 1.246870 1.218253 1.095956 1.113677 1.142672 1.953506 1.412010 1.391754 1.298444 1.223155 1.599029 1.320364 1.318253 1.265118 1.292791 1.287227 1.289117 1.425349 1.340183 1.346523 1.271038 1.981024 2.156285 1.883718 1.497910 1.635825 1.499318 1.947674 1.192579 1.268307 1.191536 1.264276 1.143452 1.058549 1.084813 1.177019 1.212534 1.179035 1.107658 1.309689 1.059014 1.262495 1.475294 1.159452 1.197000 1.342537 1.480531 1.291449 1.159243 1.265375 1.395576 1.447548 1.425633 1.489451 1.318785 1.400100 1.486185 1.342173 1.385569 1.247868 1.183087 1.442478 1.311618 1.458949 1.351217 1.528704 1.354993 1.447566 1.617667 1.511348 1.508538 1.512266 1.665162 1.477062 1.425812 1.493460 1.319417 1.651212 1.533430 1.461685 1.346273 1.437050 1.351980 1.196371 1.476569 1.241248 1.404849 1.387027 1.408447 1.468815 1.381382 1.706021 1.581135 2.175203 1.673282 1.781298 2.023344 1.979185 1.641546 1.990152 2.163696 1.594548 1.920915 1.789508 2.030260 2.049693 2.340721 2.395142 1.961129 1.988518 2.285062 2.219613 2.324271 2.127212 2.383018 2.286422 1.917350 2.230561 2.074578 1.912487 2.156214 2.581061 2.134223 2.124977 2.137495 2.167037 2.197518 2.221564 2.151472 2.295936 2.173466 2.132967 2.378997 1.843541 2.230350 2.445977 3.023621 2.131009 2.556367 2.205868 2.079960 2.098258 1.604186 2.175449 1.572786 1.836374 2.384302 2.397484 2.543898 2.041005 2.111582 2.484051 2.704594 2.577113 2.500813 2.386794 2.779817 2.707461 2.997614 2.985921 2.901888 2.990911 3.065200 3.027420 2.938436 2.959339 2.822985 2.971237 2.973879 2.908291 3.044586 2.974460 3.079596 3.069654 2.933243 3.044811 2.799849 3.042906 2.691712 2.747961 2.760583 2.792877 2.860042 2.701039 2.779246 2.776933 2.725114 2.841962 2.764746 2.861114 2.786641 2.791677 2.802452 2.726198 2.754742 2.798919 2.784431 2.985532 2.856779 2.879851 2.900835 3.165681 3.238845 3.210630 3.080734 3.106696 3.090762 3.420041 4.017074 5.137235 57.412474 57.424123 57.409957 57.414352 57.405498 57.405022 57.418067 57.416887 57.405734 57.403258 57.380664 57.387223 57.369454 57.392679 57.384350 57.390285 57.390957 57.396947 57.394500 57.382043 80.071092 80.073189 80.070016 105.844004</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.012332062844D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11821.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T05:06:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="298">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="298">1.13242 0.85927 0.96870 0.84138 1.22025 1.15243 1.04322 0.37576 0.30090 0.33889 1.15942 0.83079 0.82746 0.87090 1.03511 0.94576 1.04287 0.25780 0.14128 0.26965 1.15920 0.83114 0.82708 0.71176 0.98090 0.98338 1.13704 0.12585 0.18677 0.42579 1.15918 0.83118 0.82699 0.78402 1.13217 1.02194 0.96667 0.45952 0.26608 0.19895 1.17442 0.81396 0.72804 0.49402 0.82276 0.83522 0.87878 -0.06703 -0.02421 -0.05952 1.17431 0.81414 0.71946 0.58176 0.86270 0.85616 0.89941 0.03527 0.01361 0.13061 1.17431 0.81412 0.71850 0.59017 0.86101 0.89759 0.85922 0.02934 0.13757 0.01456 1.17432 0.81412 0.71933 0.58609 0.88044 0.85705 0.87949 0.08878 0.02095 0.07177 1.17428 0.81409 0.72077 0.65650 0.89735 0.89526 0.87342 0.17472 0.19416 0.15308 1.17427 0.81411 0.72042 0.65970 0.88848 0.85972 0.92389 0.16444 0.07626 0.25991 1.17428 0.81412 0.71981 0.64995 0.87470 0.89220 0.90269 0.10961 0.18702 0.19199 1.17428 0.81418 0.72140 0.64311 0.90808 0.87937 0.87833 0.18987 0.12759 0.12063 1.17428 0.81418 0.72131 0.64383 0.88648 0.91737 0.86162 0.16001 0.22013 0.05835 1.17428 0.81418 0.72115 0.64311 0.89103 0.87831 0.89616 0.14369 0.11968 0.17855 1.17431 0.81423 0.72708 0.64514 0.88506 0.91530 0.83006 0.13182 0.14775 0.10473 1.17429 0.81418 0.72364 0.63056 0.88721 0.88521 0.89222 0.13015 0.13919 0.16267 1.17432 0.81430 0.73056 0.62647 0.89860 0.82066 0.90882 0.12669 0.11947 0.14504 1.17446 0.81395 0.78999 0.25917 0.84698 0.90304 0.77276 0.08275 0.10745 0.15216 1.17433 0.81389 0.75815 0.41230 0.80721 0.88179 0.93167 0.16779 -0.05877 -0.23021 1.17427 0.81401 0.74369 0.55829 0.81977 0.89452 0.93942 0.23212 0.13297 0.25126 1.17431 0.81408 0.74666 0.53676 0.81949 0.90237 0.92310 0.25241 0.14982 0.13484 1.17444 0.81406 0.77042 0.31130 0.79821 0.88630 0.87717 0.16951 -0.08907 -0.13273 1.17440 0.81412 0.75731 0.49461 0.78234 0.89725 0.93822 0.18747 0.01798 0.12460 1.17430 0.81414 0.74722 0.52290 0.82987 0.91336 0.90433 0.24836 0.18771 0.06206 0.51751 0.28655 0.51716 0.28498 0.51732 0.28887 0.51753 0.29024 0.51381 0.26301 0.51860 0.26598 0.51426 0.27118 0.51731 0.28656 0.51767 0.27876 0.51673 0.28475 0.51702 0.28341 0.51690 0.28235 0.51729 0.28855 0.51684 0.28248 0.51715 0.28633 0.51076 0.26190 0.51509 0.26967 0.51719 0.28771 0.51066 0.25709 0.51352 0.28690 0.50385 0.25376 0.51193 0.27690 0.49193 0.18141 0.51627 0.23014 0.51814 0.22405 0.51920 0.25489 0.51923 0.25165 0.50555 0.20819 0.50463 0.20552</matrix>
                  </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">
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                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H29N3O)]</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="3.58871"
                        y3="-2.09564"
                        z3="-0.96643"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.44874"
                        y3="-1.74892"
                        z3="-0.06451"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.4971"
                        y3="-1.88286"
                        z3="0.03431"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.43902"
                        y3="2.66607"
                        z3="-1.0993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.41014"
                        y3="-0.61158"
                        z3="0.09253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.73862"
                        y3="0.65637"
                        z3="1.87149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.70117"
                        y3="1.91716"
                        z3="-0.06662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.69667"
                        y3="0.40124"
                        z3="-0.46113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.77394"
                        y3="-0.52852"
                        z3="1.6019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.74059"
                        y3="0.72587"
                        z3="-0.33132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.73241"
                        y3="-0.79021"
                        z3="-0.72155"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.04996"
                        y3="1.98112"
                        z3="1.44462"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.04272"
                        y3="0.46339"
                        z3="1.05113"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.00424"
                        y3="1.72395"
                        z3="-0.88953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.95474"
                        y3="-2.07561"
                        z3="-1.42936"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.00475"
                        y3="-3.29745"
                        z3="-1.40868"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.05713"
                        y3="-3.24808"
                        z3="-0.26845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.72942"
                        y3="-1.38678"
                        z3="-0.34211"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.00237"
                        y3="0.05748"
                        z3="0.01556"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.06061"
                        y3="0.69106"
                        z3="-0.67022"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.26352"
                        y3="0.77302"
                        z3="0.99678"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.39385"
                        y3="2.04837"
                        z3="-0.41009"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.59583"
                        y3="2.12027"
                        z3="1.26113"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.64082"
                        y3="2.76297"
                        z3="0.56788"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.97932"
                        y3="0.69199"
                        z3="2.95231"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.20252"
                        y3="2.8572"
                        z3="-0.37405"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.62401"
                        y3="0.25809"
                        z3="-1.05074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.24869"
                        y3="-1.48194"
                        z3="1.91913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.84188"
                        y3="-0.41453"
                        z3="2.18983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.47782"
                        y3="0.70125"
                        z3="-1.40723"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7962"
                        y3="0.85738"
                        z3="0.23335"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.21722"
                        y3="-1.74494"
                        z3="-0.42792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.50589"
                        y3="-0.85444"
                        z3="-1.80436"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.12904"
                        y3="2.14087"
                        z3="2.04081"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.72275"
                        y3="2.83952"
                        z3="1.64285"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.74197"
                        y3="1.30083"
                        z3="1.24699"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.55439"
                        y3="-0.46965"
                        z3="1.36292"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.68784"
                        y3="2.58052"
                        z3="-0.72422"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.76864"
                        y3="1.69626"
                        z3="-1.97254"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.83846"
                        y3="-2.59218"
                        z3="0.38789"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.39411"
                        y3="-1.20081"
                        z3="-1.80574"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.77098"
                        y3="-2.27493"
                        z3="-2.16202"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.50217"
                        y3="-3.34542"
                        z3="-2.39063"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.58731"
                        y3="-4.23514"
                        z3="-1.30137"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.94935"
                        y3="-3.83131"
                        z3="-0.55166"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.63375"
                        y3="-3.68762"
                        z3="0.65448"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.74633"
                        y3="-1.27949"
                        z3="0.39242"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.62255"
                        y3="0.09694"
                        z3="-1.40053"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.4769"
                        y3="0.28567"
                        z3="1.5828"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.04004"
                        y3="2.67649"
                        z3="2.02501"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.88489"
                        y3="3.81012"
                        z3="0.7863"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.69144"
                        y3="3.63115"
                        z3="-0.91005"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.98551"
                        y3="2.14876"
                        z3="-1.78127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <formula concise="C20H29N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</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/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/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-2613.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=000216632-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">000216632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="53">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000527 0.000113 0.073969 0.023717</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.459581e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2115.6397492472</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H29N3O</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="3.691578"
                                 y3="2.411338"
                                 z3="0.049259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.376169"
                                 y3="1.681949"
                                 z3="-0.259769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.538438"
                                 y3="1.891117"
                                 z3="-0.668363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.813901"
                                 y3="-2.11094"
                                 z3="1.12624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.28125"
                                 y3="0.507323"
                                 z3="-0.051027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.680972"
                                 y3="-1.196919"
                                 z3="-1.344696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.413751"
                                 y3="-1.917493"
                                 z3="0.728241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.451687"
                                 y3="-0.421924"
                                 z3="0.942093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.765828"
                                 y3="0.051017"
                                 z3="-1.456168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.50346"
                                 y3="-0.664671"
                                 z3="0.610922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.538109"
                                 y3="0.830157"
                                 z3="0.820262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.884629"
                                 y3="-2.355195"
                                 z3="-0.684654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.920029"
                                 y3="-0.858019"
                                 z3="-0.472472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.651584"
                                 y3="-1.577722"
                                 z3="1.602777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.788107"
                                 y3="2.34438"
                                 z3="0.935615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.085836"
                                 y3="3.557831"
                                 z3="0.53614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.048777"
                                 y3="3.272839"
                                 z3="-0.656188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.824304"
                                 y3="1.543533"
                                 z3="-0.304857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.147675"
                                 y3="0.066103"
                                 z3="-0.335485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.294277"
                                 y3="-0.346549"
                                 z3="0.376281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.370478"
                                 y3="-0.889818"
                                 z3="-1.044631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.68091"
                                 y3="-1.714071"
                                 z3="0.41366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.755258"
                                 y3="-2.24863"
                                 z3="-1.01362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.889835"
                                 y3="-2.668786"
                                 z3="-0.291212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.00961"
                                 y3="-1.49983"
                                 z3="-2.358413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.838362"
                                 y3="-2.737973"
                                 z3="1.200022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.332587"
                                 y3="-0.173686"
                                 z3="1.566989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.319025"
                                 y3="0.882949"
                                 z3="-1.942872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.881743"
                                 y3="-0.168362"
                                 z3="-2.086764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.152653"
                                 y3="-0.372836"
                                 z3="1.620381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.604149"
                                 y3="-0.895023"
                                 z3="0.005775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.099398"
                                 y3="1.668682"
                                 z3="0.357018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.225029"
                                 y3="1.160803"
                                 z3="1.830487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.009734"
                                 y3="-2.621346"
                                 z3="-1.311367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.521914"
                                 y3="-3.259068"
                                 z3="-0.60923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.584628"
                                 y3="-1.741903"
                                 z3="-0.397177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.50835"
                                 y3="-0.045838"
                                 z3="-0.945582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.296943"
                                 y3="-2.47227"
                                 z3="1.710643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.327376"
                                 y3="-1.28215"
                                 z3="2.620969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.849929"
                                 y3="2.377496"
                                 z3="-0.859273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.148945"
                                 y3="1.605933"
                                 z3="1.452735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.549593"
                                 y3="2.685387"
                                 z3="1.67494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.670265"
                                 y3="3.858258"
                                 z3="1.425905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.556007"
                                 y3="4.421225"
                                 z3="0.266437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.927158"
                                 y3="3.937893"
                                 z3="-0.605383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.524746"
                                 y3="3.462412"
                                 z3="-1.612063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.79561"
                                 y3="1.193453"
                                 z3="-0.800344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.881191"
                                 y3="0.425059"
                                 z3="0.888392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.510812"
                                 y3="-0.585531"
                                 z3="-1.651331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.169473"
                                 y3="-2.991322"
                                 z3="-1.567747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.173666"
                                 y3="-3.728533"
                                 z3="-0.27828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.103844"
                                 y3="-3.083773"
                                 z3="1.147188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.385727"
                                 y3="-1.426009"
                                 z3="1.611238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H29N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589904 0.1347286 0.1085243</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= 20503 NPrTT= 102969 LenC2= 17686 LenP2D= 54721.</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= 298 RedAO= T EigKep= 7.05D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 290 291 291 291 292 MxSgAt= 53 MxSgA2= 53.</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">-1017.17389122992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.34411109280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170219862877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.48447510876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140364015957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.62767768378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.856797424978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.43957651528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.811898831502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.66924920832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229672693039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.67809752575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008848317427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.67989653734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001799011593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68044684419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000550306851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68048160034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034756148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68045744562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024154719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68046674800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009302377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68045805185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008696147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68047033094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012279095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68047088865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000557710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68047089501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68047089593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68047089595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.68047089600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1017.68047090</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012334169526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.598710629650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.453056239981e+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">IVT=      289144 IEndB=      289144 NGot=   939524096 MDV=   939340695</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939340695 LenY=   939251450</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">Fock matrices will be formed incrementally for  20 cycles.</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</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= 939523264 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.83D+02 7.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.25D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.75D-01 4.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.18D-04 1.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.31D-08 7.72D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.28D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.47D-15 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 729 with 162 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 233.29 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">269.689 -13.680 253.237 28.347 2.728 176.952</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.856 -17.292 444.134 86.786 10.438 325.126</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">PT8495.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T06:00:35.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.70685 -14.00277 -13.99951 -13.98405 -9.97843 -9.94574 -9.93222 -9.91751 -9.91746 -9.90540 -9.90002 -9.89830 -9.89820 -9.89665 -9.89619 -9.89504 -9.89189 -9.88847 -9.88826 -9.88696 -9.88689 -9.88615 -9.88582 -9.88471 -0.91848 -0.83519 -0.83206 -0.81718 -0.77634 -0.75579 -0.70249 -0.69231 -0.69166 -0.67770 -0.66230 -0.65308 -0.61102 -0.59863 -0.59774 -0.56428 -0.54276 -0.53449 -0.52327 -0.52169 -0.50941 -0.50369 -0.48265 -0.46604 -0.46538 -0.42913 -0.42733 -0.42500 -0.41126 -0.40284 -0.39998 -0.39938 -0.39722 -0.38703 -0.37846 -0.37073 -0.36813 -0.36403 -0.35822 -0.35182 -0.34891 -0.34572 -0.34254 -0.34157 -0.33104 -0.32879 -0.31574 -0.30715 -0.30173 -0.29454 -0.29288 -0.28802 -0.28580 -0.28315 -0.28088 -0.27813 -0.26256 -0.25557 -0.24270 -0.24028 -0.21441 -0.19517 -0.18297 -0.17447 -0.16804</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.05106 -0.01655 0.03573 0.05310 0.06321 0.06398 0.08576 0.08966 0.10178 0.10286 0.10748 0.10995 0.11112 0.11479 0.11825 0.11894 0.12261 0.12477 0.12770 0.12868 0.13996 0.14312 0.14556 0.14836 0.15786 0.15920 0.16574 0.16717 0.17121 0.17224 0.17827 0.18391 0.18944 0.19271 0.19649 0.20024 0.20113 0.20647 0.20821 0.21360 0.21972 0.22159 0.22518 0.22756 0.22965 0.23362 0.23460 0.23959 0.24503 0.25364 0.25908 0.26276 0.26605 0.27181 0.27534 0.28190 0.28223 0.28998 0.29121 0.29969 0.30329 0.30850 0.31104 0.32132 0.32865 0.33694 0.34258 0.34828 0.35452 0.35992 0.36196 0.36548 0.36834 0.37307 0.38057 0.38704 0.39368 0.39662 0.40017 0.40770 0.41231 0.41324 0.42045 0.42649 0.43022 0.43812 0.44538 0.44846 0.45621 0.46487 0.46560 0.46832 0.47011 0.47803 0.48551 0.49326 0.50159 0.50257 0.50409 0.51944 0.52456 0.52709 0.53563 0.54408 0.54617 0.55177 0.55545 0.57187 0.57268 0.58719 0.61763 0.64711 0.66713 0.67057 0.67551 0.68288 0.69532 0.70230 0.71652 0.72907 0.72956 0.73697 0.75372 0.78092 0.79350 0.80379 0.81787 0.82352 0.83708 0.84663 0.86453 0.88059 0.89268 0.91325 0.91551 0.92070 0.92467 0.95205 0.95441 0.96486 0.97723 0.98060 0.99430 1.00288 1.01403 1.04401 1.04780 1.05055 1.05490 1.06387 1.06794 1.07643 1.08602 1.11180 1.12797 1.12974 1.13513 1.14382 1.15824 1.17438 1.17777 1.18515 1.18773 1.20394 1.21522 1.22669 1.24219 1.24647 1.25629 1.26003 1.29299 1.30645 1.32543 1.33691 1.37193 1.38930 1.40749 1.43455 1.46117 1.49963 1.50644 1.51899 1.58104 1.65643 1.73088 22.29182 22.44964 22.53105 22.53861 22.56496 22.59841 22.60021 22.60286 22.61817 22.62334 22.66817 22.67158 22.68113 22.68329 22.68474 22.70105 22.70260 22.71433 22.71980 22.79230 31.49817 31.53445 31.58564 41.59213</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.304056 -0.411356 -0.382079 -0.703393 0.400997 -0.085774 -0.092510 -0.090410 -0.536995 -0.528360 -0.504154 -0.450162 -0.451025 -0.453262 -0.387656 -0.432417 -0.384962 0.142023 0.318210 -0.554950 -0.401201 0.506325 -0.211373 -0.422527 0.196958 0.200018 0.194263 0.184200 0.213946 0.205213 0.219737 0.186804 0.205695 0.193958 0.195483 0.196949 0.190882 0.196773 0.193901 0.234699 0.227831 0.201280 0.231664 0.198562 0.253919 0.213619 0.350365 0.267126 0.217571 0.218938 0.216458 0.302913 0.311339</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 C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.304056 -0.176657 -0.031714 -0.089140 0.400997 0.111185 0.107508 0.103854 -0.138848 -0.103410 -0.111655 -0.060721 -0.063194 -0.062589 0.041455 -0.002191 0.082576 0.142023 0.318210 -0.287824 -0.183630 0.506325 0.007565 -0.206069</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28215719e+00 -1.04826426e+00 3.76555833e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69688845e+02 -1.36802100e+01 2.53237050e+02 2.83466512e+01 2.72802404e+00 1.76951970e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-24.0152 -20.6610 -8.2185 -4.1962 -0.0003 0.0003 0.0007 11.8780 29.7963</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">-22.0716 10.8408 28.7882 43.5157 54.8489 64.1964 106.4820 126.7170 155.5280 170.0883 206.2999 217.7051 256.4819 264.2647 274.2818 295.1408 302.6845 338.2159 361.6795 374.2828 378.9871 382.2687 390.7842 391.9932 392.8660 419.5350 430.0052 438.0325 443.4518 470.5258 521.7770 533.5246 573.0943 628.6256 631.8924 639.6281 658.6473 677.6341 688.0231 714.9514 726.3028 743.3713 750.4793 768.5902 792.1442 801.1501 806.5803 808.5067 865.7127 867.5214 868.8145 873.8013 875.8614 897.4647 915.1486 917.0942 936.1649 943.9389 959.0500 965.4989 970.2953 975.2620 978.5082 982.3478 1003.0629 1029.1830 1036.8324 1044.2315 1047.2283 1067.0633 1084.6952 1092.4809 1097.9005 1099.0803 1102.3454 1105.5293 1111.4943 1112.2336 1140.7014 1150.4981 1177.7989 1181.6336 1182.6595 1205.6932 1209.9806 1251.6901 1256.1731 1270.7883 1274.0891 1278.9496 1286.9330 1289.0766 1298.7914 1303.7051 1308.7279 1311.4618 1324.2202 1327.1906 1333.6949 1340.7509 1342.8561 1349.2940 1352.7009 1357.2523 1359.9351 1369.2584 1398.1072 1445.0362 1449.5932 1450.0165 1451.1371 1458.0180 1461.3638 1462.4953 1463.5085 1467.7486 1477.1888 1482.1815 1494.9900 1497.1909 1573.0458 1595.2579 1628.9351 1643.1297 2910.1970 2949.7349 2957.4835 2962.7819 2963.6126 2964.9895 2968.3293 2979.0574 2992.6688 2996.2155 2997.3857 3007.5421 3017.2764 3017.9352 3018.8916 3024.6504 3026.8556 3029.1900 3031.6790 3049.3791 3083.3251 3115.1038 3130.0079 3136.9043 3151.7742 3381.5078 3447.7557 3567.9729 3709.2028</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">3.5476 5.1778 4.4328 5.2729 4.2732 4.8691 3.7177 3.4307 2.5239 4.3478 2.5009 3.4350 2.3205 3.7617 2.5921 2.0065 3.9045 3.0873 1.2030 2.3254 4.1611 2.8966 1.1738 3.0831 4.2026 1.8951 2.9368 1.7915 1.8943 3.8245 3.3067 5.9582 4.4805 3.5784 3.5392 3.6925 5.3453 1.6808 2.1235 2.7796 2.8034 1.8631 1.3269 3.1090 2.1563 2.1493 2.6984 2.7271 1.5766 1.5084 1.9046 1.6212 1.9183 2.7111 2.9223 1.6297 2.0394 2.1652 1.3434 2.1843 2.1427 2.1409 2.3159 4.1983 2.4121 1.5743 1.8517 1.7339 1.7555 2.4386 2.3736 1.8766 1.3757 1.1811 1.3308 1.4612 1.2151 1.1728 3.2059 2.9682 1.1878 1.1571 1.1570 1.2467 1.2012 1.7132 1.6306 1.6530 1.2829 1.7252 1.9074 1.8069 2.0516 1.4740 1.6541 1.6130 1.3136 2.1213 1.4225 1.4400 1.4228 1.4583 1.3731 1.5613 1.5536 1.3390 7.3512 1.2577 1.2491 1.3003 1.1727 1.4900 1.0910 1.0925 1.0988 1.1274 2.5846 1.0931 1.8027 1.3106 6.8869 6.8080 3.2704 1.4118 1.0696 1.0626 1.0611 1.0633 1.0607 1.0613 1.0610 1.0633 1.0840 1.0838 1.0665 1.0845 1.1001 1.1013 1.1018 1.0928 1.1001 1.1019 1.0998 1.0976 1.0988 1.0857 1.0911 1.0912 1.0991 1.0732 1.0780 1.0448 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0010 0.0004 0.0022 0.0059 0.0076 0.0118 0.0248 0.0325 0.0360 0.0741 0.0627 0.0959 0.0899 0.1548 0.1149 0.1030 0.2108 0.2081 0.0927 0.1919 0.3521 0.2494 0.1056 0.2791 0.3822 0.1965 0.3199 0.2025 0.2195 0.4989 0.5304 0.9992 0.8670 0.8331 0.8326 0.8901 1.3663 0.4547 0.5923 0.8371 0.8713 0.6066 0.4403 1.0821 0.7972 0.8128 1.0343 1.0503 0.6962 0.6688 0.8471 0.7293 0.8670 1.2866 1.4420 0.8076 1.0531 1.1367 0.7280 1.1997 1.1886 1.1997 1.3065 2.3870 1.4299 0.9825 1.1728 1.1139 1.1343 1.6360 1.6454 1.3196 0.9770 0.8406 0.9528 1.0522 0.8844 0.8548 2.4578 2.3148 0.9708 0.9519 0.9535 1.0678 1.0362 1.5814 1.5160 1.5728 1.2270 1.6627 1.8612 1.7691 2.0390 1.4760 1.6693 1.6346 1.3571 2.2015 1.4907 1.5251 1.5117 1.5643 1.4803 1.6946 1.6929 1.4791 8.4663 1.5474 1.5465 1.6108 1.4549 1.8662 1.3727 1.3768 1.3866 1.4309 3.3229 1.4148 2.3739 1.7309 10.0405 10.2078 5.1128 2.2458 5.3373 5.4474 5.4684 5.4994 5.4889 5.4969 5.5082 5.5598 5.7201 5.7323 5.6455 5.7799 5.9010 5.9100 5.9161 5.8905 5.9382 5.9573 5.9554 6.0135 6.1549 6.2076 6.2979 6.3267 6.4327 7.2304 7.5497 7.8369 8.9496</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">0.1446 0.2111 0.2116 4.3917 0.7101 2.1875 2.6884 2.5028 3.7722 0.5950 1.5301 5.8429 1.6052 4.3296 0.0130 0.0799 4.8111 2.6539 258.4087 3.1621 3.2930 1.4521 48.3314 4.3295 0.2872 0.8058 1.5048 0.9888 0.2064 7.3082 2.2428 2.1224 6.2465 4.3959 6.8733 1.4828 0.7863 48.2734 4.4619 2.1143 79.8048 18.5315 74.2485 4.8386 43.0721 42.2955 7.9962 2.1948 0.7693 2.2607 6.3554 1.4088 11.9574 12.1577 6.7523 25.0974 2.7047 1.5608 2.0483 2.9706 3.8064 10.2887 2.6473 4.3769 7.5301 2.8373 5.0203 0.6132 0.0232 18.3452 3.7973 13.1858 7.1480 5.0464 3.0727 8.9067 1.3309 1.1335 21.0561 9.5264 12.3728 2.5093 2.4602 3.1118 36.0511 44.3651 6.8861 14.2368 28.5264 6.5541 0.2713 2.3756 16.0579 42.5399 5.7759 2.2982 0.0989 77.5630 5.3600 1.7538 1.4033 9.8259 10.9397 0.3721 3.5312 1.2053 14.0239 23.3768 15.0347 21.5522 3.5129 2.9179 10.3667 16.3096 20.9095 6.1526 306.9376 1.0630 53.8508 74.1644 253.8158 26.3460 23.6465 262.5506 65.1378 24.4369 41.1852 22.4214 22.4440 31.3228 51.3115 46.8822 140.2207 129.0683 88.6075 36.9968 9.7005 0.3730 2.0556 37.9517 63.6902 112.4968 45.2349 55.3299 11.3771 6.4644 31.2493 9.9466 21.5514 2.6676 198.0306 71.1510 20.2093</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="53">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a17"
                        x3="1.057126"
                        y3="-3.248084"
                        z3="-0.268454"/>
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                        x3="2.729416"
                        y3="-1.386781"
                        z3="-0.342106"/>
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                        x3="3.002373"
                        y3="0.057476"
                        z3="0.015556"/>
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                        x3="4.060611"
                        y3="0.691064"
                        z3="-0.670218"/>
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                        x3="2.263518"
                        y3="0.773023"
                        z3="0.996777"/>
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                        y3="2.048371"
                        z3="-0.410089"/>
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                        x3="2.595826"
                        y3="2.120271"
                        z3="1.261125"/>
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                        id="a24"
                        x3="3.640823"
                        y3="2.76297"
                        z3="0.56788"/>
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                        x3="-3.979317"
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                        x3="-2.202524"
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                        z3="-0.374047"/>
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                        x3="-5.624011"
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                        z3="-1.050744"/>
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                        id="a47"
                        x3="0.746331"
                        y3="-1.279487"
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                        id="a48"
                        x3="4.622546"
                        y3="0.096937"
                        z3="-1.400525"/>
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                        id="a49"
                        x3="1.476903"
                        y3="0.285673"
                        z3="1.582803"/>
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                        id="a50"
                        x3="2.040039"
                        y3="2.676485"
                        z3="2.02501"/>
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                        id="a51"
                        x3="3.88489"
                        y3="3.810116"
                        z3="0.786301"/>
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                        id="a52"
                        x3="5.691443"
                        y3="3.631148"
                        z3="-0.910048"/>
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                        id="a53"
                        x3="5.985506"
                        y3="2.148756"
                        z3="-1.781267"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H29N3O/c21-18-4-1-3-17(10-18)19(24)22-5-2-6-23-20-11-14-7-15(12-20)9-16(8-14)13-20/h1,3-4,10,14-16,22-23H,2,5-9,11-13,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,24,17,15,12,13,14,20,9,10,11,6,7,8,19,22,18,5,4,3,2,1/E:(7,8,9)(11,12,13)(14,15,16)/CRV:1.3,3.3,4.3,10.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s15;s3s16;s1s3;s18;s19;s19;s4s20;s21;s22s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s3;s20;s21;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
