<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296528</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.24733"
                        y3="-3.73702"
                        z3="-1.78301"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.31216"
                        y3="-3.74159"
                        z3="1.74304"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.77675"
                        y3="2.1841"
                        z3="0.76498"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.72848"
                        y3="2.17335"
                        z3="-0.7866"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.7998"
                        y3="2.10195"
                        z3="-2.12341"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.75098"
                        y3="2.08249"
                        z3="2.10162"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.91041"
                        y3="-1.7917"
                        z3="0.53865"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.85098"
                        y3="-1.79498"
                        z3="-0.57253"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.85197"
                        y3="-1.81273"
                        z3="-1.75855"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.79233"
                        y3="-1.82291"
                        z3="1.72459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.55375"
                        y3="-3.64187"
                        z3="-0.59576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.48927"
                        y3="-3.64497"
                        z3="0.55612"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.42113"
                        y3="-2.41477"
                        z3="-0.62796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3599"
                        y3="-2.42028"
                        z3="0.59215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.69762"
                        y3="-0.71392"
                        z3="0.11021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.64102"
                        y3="-0.72062"
                        z3="-0.14074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6529"
                        y3="-0.74005"
                        z3="-1.33258"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.59619"
                        y3="-0.7511"
                        z3="1.30196"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.44287"
                        y3="0.24772"
                        z3="0.81794"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.38907"
                        y3="0.24104"
                        z3="-0.84547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.34237"
                        y3="0.23608"
                        z3="-2.08194"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.28835"
                        y3="0.22078"
                        z3="2.05434"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.12062"
                        y3="1.18769"
                        z3="0.05895"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.06949"
                        y3="1.17675"
                        z3="-0.08357"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.06125"
                        y3="1.18599"
                        z3="-1.37996"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.00997"
                        y3="1.17081"
                        z3="1.35532"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.20372"
                        y3="2.28011"
                        z3="0.49501"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.15559"
                        y3="2.26501"
                        z3="-0.51587"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.29161"
                        y3="3.46287"
                        z3="-2.03275"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.24618"
                        y3="3.44496"
                        z3="2.01539"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.19339"
                        y3="-4.5602"
                        z3="-0.52819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.12648"
                        y3="-4.5648"
                        z3="0.48583"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.68958"
                        y3="-2.06434"
                        z3="1.48903"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.62907"
                        y3="-2.06382"
                        z3="-1.52375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.48695"
                        y3="0.26387"
                        z3="1.90339"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.43325"
                        y3="0.26042"
                        z3="-1.93086"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.30675"
                        y3="0.2357"
                        z3="-3.17081"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.25264"
                        y3="0.2172"
                        z3="3.1432"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.29784"
                        y3="-3.50134"
                        z3="-2.58282"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.23363"
                        y3="-3.50984"
                        z3="2.54358"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.3934"
                        y3="2.37893"
                        z3="-0.58073"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.47873"
                        y3="3.18919"
                        z3="1.04021"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.70341"
                        y3="1.3997"
                        z3="0.90778"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.34516"
                        y3="2.36051"
                        z3="0.56018"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.43311"
                        y3="3.1748"
                        z3="-1.05861"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.65318"
                        y3="1.3844"
                        z3="-0.93077"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.02727"
                        y3="4.02306"
                        z3="-2.61934"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.29902"
                        y3="3.51204"
                        z3="-2.48835"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.26921"
                        y3="3.79278"
                        z3="-0.98805"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.22418"
                        y3="3.77819"
                        z3="0.97174"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.9835"
                        y3="4.00149"
                        z3="2.60339"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.25392"
                        y3="3.4952"
                        z3="2.47159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C20H22N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2371999999997</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/C20H22N4O6/c1-27-13-5-9-10(6-14(13)28-2)22-19(21-9)17(25)18(26)20-23-11-7-15(29-3)16(30-4)8-12(11)24-20/h5-8,17-18,21,23,25-26H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,28,30,19,21,20,22,15,17,16,18,23,25,24,26,11,12,13,14,7,9,8,10,1,2,3,5,4,6/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,29)(28,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,22.2,24.2/rA:52OOOOOONNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s7s9s11;s8s10s12;s7;s8;s9s15;s10s16;s15;s16;s17;s18;s3s19;s4s20;s5s21s23;s6s22s24;s3;s4;s5;s6;s11;s12;s7;s8;s19;s20;s21;s22;s1;s2;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/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-27517.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=000296528.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000296528</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">11 39 12 40 23 27 24 28 25 29 26 30 13 15 33 14 16 34 13 17 14 18 12 13 31 14 32 17 19 18 20 21 22 23 35 24 36 25 37 26 38 25 26 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4354 0.9962 1.4354 0.9962 1.3863 1.4555 1.3863 1.4554 1.3918 1.4555 1.3918 1.4555 1.4102 1.4017 1.0131 1.4102 1.4017 1.0131 1.3514 1.4048 1.3514 1.4048 1.5539 1.5031 1.1212 1.5031 1.1212 1.4437 1.4075 1.4437 1.4075 1.4106 1.4106 1.3853 1.0865 1.3853 1.0865 1.3827 1.0894 1.3827 1.0895 1.4401 1.4401 1.0968 1.0951 1.0933 1.0968 1.0951 1.0933 1.095 1.0933 1.0958 1.0958 1.095 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 12 23 24 25 26 13 13 15 14 14 16 13 14 1 1 1 12 12 13 2 2 2 11 11 14 7 7 9 8 8 10 7 7 17 8 8 18 9 9 15 10 10 16 15 15 23 16 16 24 17 17 25 18 18 26 3 3 19 4 4 20 5 5 21 6 6 22 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 6 6 6 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">39 40 27 28 29 30 15 33 33 16 34 34 17 18 12 13 31 13 31 31 11 14 32 14 32 32 9 11 11 10 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 35 35 24 36 36 25 37 37 26 38 38 19 25 25 20 26 26 21 23 23 22 24 24 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">110.0573 110.055 114.6443 114.6491 113.3768 113.374 106.3628 125.5594 128.0301 106.3628 125.5576 128.0302 105.56 105.5604 103.7918 111.0058 108.2974 113.8818 109.671 109.9234 103.7875 111.0042 108.2967 113.8868 109.6718 109.9237 112.6225 122.9032 124.4439 112.6221 122.9028 124.4445 105.9105 131.9894 122.0921 105.9106 131.9893 122.0919 109.5423 130.2385 120.2142 109.5422 130.2393 120.2135 116.5615 122.2767 121.1612 116.5624 122.2767 121.1602 117.3753 120.9804 121.6443 117.3758 120.9805 121.6436 116.119 121.9528 121.7666 116.1143 121.9588 121.7653 117.1811 120.7339 121.9715 117.182 120.7327 121.9722 110.9424 102.0419 108.9631 111.7196 111.3358 111.4539 110.9439 102.0409 108.9632 111.7209 111.3339 111.454 102.1454 109.4566 110.3668 111.3275 111.7415 111.4203 110.3676 102.1462 109.4549 111.7398 111.422 111.3274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">39 39 39 40 40 40 27 27 23 23 23 28 28 24 24 24 29 29 25 25 25 30 30 26 26 26 15 15 33 33 13 13 33 33 16 16 34 34 14 14 34 34 17 17 13 13 18 18 14 14 1 1 1 13 13 13 31 31 31 1 1 12 12 31 31 2 2 11 11 32 32 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 9 9 15 15 10 10 16 16 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 3 3 19 19 4 4 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">11 11 11 12 12 12 23 23 27 27 27 24 24 28 28 28 25 25 29 29 29 26 26 30 30 30 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 17 17 14 14 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">12 13 31 11 14 32 19 25 41 42 43 20 26 44 45 46 21 23 47 48 49 22 24 50 51 52 9 11 9 11 17 19 17 19 10 12 10 12 18 20 18 20 7 11 15 21 8 12 16 22 2 14 32 2 14 32 2 14 32 7 9 7 9 7 9 8 10 8 10 8 10 9 21 9 21 23 35 23 35 10 22 10 22 24 36 24 36 25 37 25 37 26 38 26 38 3 25 3 25 4 26 4 26 5 23 5 23 6 24 6 24 5 21 5 21 6 22 6 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-164.9916 -42.2534 78.5057 -164.9969 -42.2562 78.5019 -122.8347 61.7094 -53.7504 -172.8805 69.1669 -122.866 61.6799 -53.7546 -172.8865 69.1612 -112.4018 71.3952 -176.6329 65.2949 -57.6819 -112.377 71.4162 -57.6657 -176.6156 65.3126 -0.4672 -178.5436 -178.1173 3.8063 0.315 179.273 177.888 -3.154 -0.4732 -178.5423 -178.0846 3.8463 0.321 179.2618 177.8539 -3.2053 0.4073 178.4489 -0.1918 178.9799 0.4106 178.4447 -0.1911 178.9846 -172.1119 67.0697 -56.58 67.0676 -53.7508 -177.4004 -56.5773 -177.3958 58.9546 -155.3678 26.7854 -38.6699 143.4833 84.8382 -93.0086 -155.37 26.7914 -38.6753 143.4861 84.8377 -93.0009 -0.084 -179.3523 -179.1698 1.5619 -179.7648 0.533 -0.9476 179.3501 -0.0883 -179.3602 -179.159 1.569 -179.749 0.5504 -0.9514 179.348 -179.9384 0.1175 -0.8417 179.2141 -179.9473 0.1068 -0.8462 179.2079 -175.7574 -0.2923 3.9485 179.4135 -175.758 -0.2943 3.9462 179.4099 -176.5289 -0.3763 3.4148 179.5675 -176.5339 -0.3775 3.4116 179.568 -7.7931 176.1888 177.0064 0.9884 -7.7865 176.1915 177.0151 0.993</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 19631 LenP2D= 58746.</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= 344 RedAO= T EigKep= 2.70D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 11 out of a maximum of 276</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00292 0.00587 0.00726 0.00735 0.00957 0.00958 0.00958 0.01179 0.01224 0.01260 0.01380 0.01630 0.01638 0.01672 0.01715 0.01721 0.01756 0.01775 0.01800 0.01815 0.01827 0.01873 0.01909 0.01911 0.01925 0.01950 0.01981 0.02004 0.02130 0.02130 0.02135 0.02140 0.02168 0.02184 0.02705 0.03217 0.04462 0.04746 0.04904 0.05399 0.06450 0.08127 0.08446 0.10052 0.10056 0.10063 0.10108 0.10586 0.10590 0.10600 0.10663 0.13330 0.15616 0.15868 0.15993 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16027 0.16068 0.16707 0.17250 0.18028 0.19789 0.20048 0.21116 0.23077 0.23268 0.23725 0.23842 0.23938 0.24085 0.24163 0.24906 0.24960 0.24965 0.24983 0.24984 0.24993 0.24996 0.25000 0.25003 0.25038 0.25076 0.26262 0.31251 0.31444 0.31512 0.31733 0.32059 0.33836 0.34039 0.34106 0.34153 0.34209 0.34227 0.34232 0.34236 0.34271 0.34438 0.34439 0.34439 0.34730 0.34876 0.34887 0.35036 0.35207 0.35225 0.37145 0.37530 0.37540 0.37645 0.38615 0.38899 0.39648 0.40223 0.40282 0.40713 0.41635 0.41693 0.42581 0.43333 0.43413 0.43674 0.43704 0.44891 0.44964 0.45338 0.45461 0.47002 0.47012 0.47017 0.47204 0.47260 0.47876 0.47972 0.48360 0.48582 0.49709 0.52638 0.53037</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.76748505D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175323 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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 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</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">0.000137 0.000030 0.006588 0.001753</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">-1.061486e-06</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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">11 39 12 40 23 27 24 28 25 29 26 30 13 15 33 14 16 34 13 17 14 18 12 13 31 14 32 17 19 18 20 21 22 23 35 24 36 25 37 26 38 25 26 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4688 1.0079 1.4688 1.0079 1.4146 1.483 1.4146 1.483 1.4178 1.482 1.4178 1.482 1.3851 1.4041 1.0234 1.3851 1.4041 1.0234 1.3456 1.4136 1.3456 1.4136 1.5536 1.5083 1.1096 1.5083 1.1096 1.4393 1.408 1.4393 1.408 1.4122 1.4122 1.4081 1.0933 1.4081 1.0933 1.4056 1.0929 1.4056 1.0929 1.44 1.44 1.1044 1.1006 1.1068 1.1044 1.1006 1.1068 1.1008 1.1068 1.1051 1.1051 1.1008 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 12 23 24 25 26 13 13 15 14 14 16 13 14 1 1 1 12 12 13 2 2 2 11 11 14 7 7 9 8 8 10 7 7 17 8 8 18 9 9 15 10 10 16 15 15 23 16 16 24 17 17 25 18 18 26 3 3 19 4 4 20 5 5 21 6 6 22 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 6 6 6 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">39 40 27 28 29 30 15 33 33 16 34 34 17 18 12 13 31 13 31 31 11 14 32 14 32 32 9 11 11 10 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 35 35 24 36 36 25 37 37 26 38 38 19 25 25 20 26 26 21 23 23 22 24 24 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">104.5763 104.5751 114.6063 114.6107 114.1642 114.1653 107.185 121.9978 130.5513 107.1849 121.9979 130.5501 104.9159 104.9158 108.8635 107.7898 109.4961 114.1779 107.0104 109.4464 108.8646 107.7882 109.4957 114.1721 107.0119 109.4515 113.1878 125.9333 120.7945 113.1879 125.9315 120.7975 105.0505 132.7298 122.2116 105.051 132.7286 122.2125 109.6588 130.2894 120.0471 109.6584 130.2911 120.0457 117.1319 123.6602 119.2023 117.1327 123.6607 119.2012 118.2015 121.9346 119.8614 118.2021 121.9349 119.8605 117.7914 120.9274 121.2324 117.7889 120.9311 121.231 118.3263 120.4997 121.1325 118.3249 120.5005 121.1331 110.8044 105.3741 109.9803 110.6947 109.9809 109.9181 110.8042 105.3734 109.9811 110.6958 109.9802 109.9178 105.4648 110.1002 110.7987 109.8993 110.5427 109.9522 110.7999 105.4646 110.1013 110.5419 109.9511 109.8992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">39 39 39 40 40 40 27 27 23 23 23 28 28 24 24 24 29 29 25 25 25 30 30 26 26 26 15 15 33 33 13 13 33 33 16 16 34 34 14 14 34 34 17 17 13 13 18 18 14 14 1 1 1 13 13 13 31 31 31 1 1 12 12 31 31 2 2 11 11 32 32 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 9 9 15 15 10 10 16 16 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 3 3 19 19 4 4 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">11 11 11 12 12 12 23 23 27 27 27 24 24 28 28 28 25 25 29 29 29 26 26 30 30 30 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 17 17 14 14 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">12 13 31 11 14 32 19 25 41 42 43 20 26 44 45 46 21 23 47 48 49 22 24 50 51 52 9 11 9 11 17 19 17 19 10 12 10 12 18 20 18 20 7 11 15 21 8 12 16 22 2 14 32 2 14 32 2 14 32 7 9 7 9 7 9 8 10 8 10 8 10 9 21 9 21 23 35 23 35 10 22 10 22 24 36 24 36 25 37 25 37 26 38 26 38 3 25 3 25 4 26 4 26 5 23 5 23 6 24 6 24 5 21 5 21 6 22 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-141.5711 -17.2257 101.7546 -141.5447 -17.2066 101.7788 -116.2925 66.2163 -58.0265 -177.7978 63.7829 -116.3123 66.2021 -58.0213 -177.7934 63.7877 -113.478 68.8392 -179.2661 62.2245 -59.6257 -113.4667 68.8481 -59.6348 -179.2747 62.2155 -0.4853 -177.1452 -175.1434 8.1966 0.3961 179.341 174.4317 -6.6234 -0.4856 -177.1695 -175.1311 8.185 0.3971 179.3523 174.4188 -6.6261 0.3464 177.1982 -0.0774 179.1207 0.3457 177.22 -0.0761 179.1106 176.2991 55.8197 -65.4482 55.8147 -64.6647 174.0674 -65.4492 174.0714 52.8035 -169.5445 14.03 -48.463 135.1115 71.4435 -104.982 -169.5378 14.0111 -48.4597 135.0892 71.4486 -105.0025 -0.2021 -179.4955 -179.2861 1.4205 -179.1801 -0.0445 -0.3844 178.7512 -0.2036 -179.487 -179.2965 1.4201 -179.1954 -0.0552 -0.3879 178.7522 -179.661 -0.2368 -0.5334 178.8908 -179.644 -0.2272 -0.5287 178.8881 -178.9618 -1.4787 1.8624 179.3456 -178.9531 -1.4755 1.8668 179.3444 -178.9736 -1.306 1.5899 179.2574 -178.9811 -1.3112 1.5897 179.2596 -2.5892 179.7938 -179.9936 2.3894 -2.5915 179.7891 -179.9901</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.247334"
                                 y3="-3.73702"
                                 z3="-1.783014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.31216"
                                 y3="-3.741593"
                                 z3="1.743036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.776751"
                                 y3="2.184097"
                                 z3="0.764975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.728484"
                                 y3="2.173349"
                                 z3="-0.786597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.799801"
                                 y3="2.101953"
                                 z3="-2.123413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.750976"
                                 y3="2.08249"
                                 z3="2.101616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.91041"
                                 y3="-1.791703"
                                 z3="0.53865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.850978"
                                 y3="-1.794979"
                                 z3="-0.572532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.851965"
                                 y3="-1.812731"
                                 z3="-1.758545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.792334"
                                 y3="-1.822912"
                                 z3="1.724588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.553747"
                                 y3="-3.641871"
                                 z3="-0.595761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.489268"
                                 y3="-3.644974"
                                 z3="0.556122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.42113"
                                 y3="-2.414767"
                                 z3="-0.62796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.359903"
                                 y3="-2.420281"
                                 z3="0.592145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.697624"
                                 y3="-0.713917"
                                 z3="0.110208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.641023"
                                 y3="-0.720615"
                                 z3="-0.140742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.652899"
                                 y3="-0.740052"
                                 z3="-1.332577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.596191"
                                 y3="-0.751098"
                                 z3="1.301961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.442869"
                                 y3="0.247715"
                                 z3="0.81794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.389074"
                                 y3="0.241039"
                                 z3="-0.845469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.342365"
                                 y3="0.236075"
                                 z3="-2.08194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.288354"
                                 y3="0.220784"
                                 z3="2.054341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.120623"
                                 y3="1.187693"
                                 z3="0.05895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.069487"
                                 y3="1.176746"
                                 z3="-0.083567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.061247"
                                 y3="1.185993"
                                 z3="-1.379955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.009967"
                                 y3="1.170813"
                                 z3="1.355315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.20372"
                                 y3="2.28011"
                                 z3="0.495006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.155591"
                                 y3="2.265007"
                                 z3="-0.515871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.291607"
                                 y3="3.462865"
                                 z3="-2.032746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.246182"
                                 y3="3.444959"
                                 z3="2.01539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.193387"
                                 y3="-4.560204"
                                 z3="-0.528191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.126475"
                                 y3="-4.564802"
                                 z3="0.485827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.689584"
                                 y3="-2.064345"
                                 z3="1.489026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.629068"
                                 y3="-2.06382"
                                 z3="-1.523754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.486948"
                                 y3="0.263873"
                                 z3="1.903389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.433253"
                                 y3="0.260422"
                                 z3="-1.930861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.306755"
                                 y3="0.235698"
                                 z3="-3.170807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.252644"
                                 y3="0.217202"
                                 z3="3.1432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.297838"
                                 y3="-3.501342"
                                 z3="-2.582817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.233625"
                                 y3="-3.509836"
                                 z3="2.543576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.393403"
                                 y3="2.378932"
                                 z3="-0.580729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.478733"
                                 y3="3.189187"
                                 z3="1.04021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.703406"
                                 y3="1.399695"
                                 z3="0.907784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.345165"
                                 y3="2.360507"
                                 z3="0.560184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.433108"
                                 y3="3.174799"
                                 z3="-1.058607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.653178"
                                 y3="1.384399"
                                 z3="-0.930772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.027268"
                                 y3="4.023065"
                                 z3="-2.619343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.299019"
                                 y3="3.51204"
                                 z3="-2.488346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.269209"
                                 y3="3.79278"
                                 z3="-0.988046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.22418"
                                 y3="3.778185"
                                 z3="0.971738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.983503"
                                 y3="4.001491"
                                 z3="2.603394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.253923"
                                 y3="3.495197"
                                 z3="2.47159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O6/c1-27-13-5-9-10(6-14(13)28-2)22-19(21-9)17(25)18(26)20-23-11-7-15(29-3)16(30-4)8-12(11)24-20/h5-8,17-18,21,23,25-26H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,28,30,19,21,20,22,15,17,16,18,23,25,24,26,11,12,13,14,7,9,8,10,1,2,3,5,4,6/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,29)(28,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,22.2,24.2/rA:52OOOOOONNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s7s9s11;s8s10s12;s7;s8;s9s15;s10s16;s15;s16;s17;s18;s3s19;s4s20;s5s21s23;s6s22s24;s3;s4;s5;s6;s11;s12;s7;s8;s19;s20;s21;s22;s1;s2;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1859431 0.0855631 0.0687876</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.77679 -14.05085 -14.05084 -13.99757 -13.99757 -9.98529 -9.98521 -9.97426 -9.97425 -9.95915 -9.95914 -9.95472 -9.95472 -9.94632 -9.94631 -9.93564 -9.93563 -9.93391 -9.93390 -9.93102 -9.93102 -9.90929 -9.90929 -9.90418 -9.90418 -0.97917 -0.97916 -0.97439 -0.95813 -0.95799 -0.95799 -0.93507 -0.93308 -0.80997 -0.80961 -0.77644 -0.77497 -0.72474 -0.69209 -0.69196 -0.68878 -0.66985 -0.63730 -0.63406 -0.63397 -0.61494 -0.59075 -0.57197 -0.57052 -0.55814 -0.54126 -0.53976 -0.53846 -0.51240 -0.50908 -0.48154 -0.47688 -0.47015 -0.46713 -0.45696 -0.44613 -0.44079 -0.43784 -0.42389 -0.41714 -0.41692 -0.40900 -0.40702 -0.40449 -0.40113 -0.40089 -0.40088 -0.39208 -0.38968 -0.38414 -0.38293 -0.37663 -0.37617 -0.37171 -0.36719 -0.34835 -0.34807 -0.32061 -0.32041 -0.31652 -0.30522 -0.30352 -0.30335 -0.27797 -0.27783 -0.27517 -0.27232 -0.25025 -0.24937 -0.24676 -0.24351 -0.23303 -0.23298 -0.21873 -0.21806 -0.19991 -0.19921 -0.19096 -0.18978</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.05477 -0.05110 -0.01818 -0.01537 -0.00059 0.00306 0.01310 0.04370 0.04382 0.05696 0.06615 0.06651 0.08778 0.08852 0.09788 0.09966 0.10192 0.10213 0.10792 0.11434 0.12213 0.12329 0.13036 0.13138 0.13612 0.13824 0.14603 0.14663 0.15352 0.16118 0.16314 0.16425 0.16799 0.17065 0.17104 0.17620 0.17988 0.17996 0.18163 0.18220 0.18692 0.19275 0.19325 0.19741 0.21253 0.21433 0.22124 0.22175 0.23161 0.23167 0.23832 0.24094 0.24103 0.24585 0.24812 0.25643 0.25747 0.26046 0.27255 0.27437 0.28695 0.28874 0.29295 0.30282 0.31148 0.31514 0.31568 0.31743 0.32144 0.32815 0.32817 0.33288 0.33993 0.35361 0.36112 0.36186 0.36442 0.36551 0.37161 0.37578 0.37902 0.38651 0.39230 0.39581 0.39965 0.40087 0.40671 0.41048 0.41424 0.41509 0.42985 0.43710 0.43905 0.44037 0.44378 0.44892 0.45207 0.45610 0.45894 0.46528 0.47700 0.47745 0.49521 0.49581 0.50075 0.50726 0.51511 0.52305 0.52935 0.53229 0.54349 0.54970 0.57054 0.58870 0.60476 0.60940 0.61795 0.61887 0.62426 0.62430 0.63377 0.63700 0.63739 0.64718 0.65970 0.66134 0.68210 0.68409 0.68939 0.70281 0.72628 0.75180 0.75553 0.77054 0.77082 0.79649 0.81103 0.82039 0.82232 0.82465 0.84461 0.84769 0.87218 0.87754 0.88332 0.89884 0.90461 0.90965 0.91142 0.91353 0.92611 0.93315 0.93804 0.94865 0.95256 0.95630 0.96000 0.97303 0.97780 0.97853 0.98924 0.99147 0.99300 1.00498 1.01246 1.02440 1.02462 1.05320 1.07585 1.07889 1.08715 1.09504 1.09645 1.11303 1.11587 1.12281 1.12722 1.13149 1.13963 1.14153 1.14414 1.14995 1.15196 1.16976 1.17163 1.19676 1.20155 1.21542 1.21587 1.26869 1.30987 1.32907 1.39390 1.40190 1.41720 1.42739 1.47436 1.52528 1.55792 1.66741 1.72962 1.72998 1.75860 1.78399 1.78956 22.30459 22.34131 22.44744 22.50292 22.52782 22.52822 22.53316 22.54441 22.54650 22.54966 22.58709 22.58923 22.59094 22.64012 22.64900 22.65131 22.70869 22.71129 22.78835 22.78976 31.48487 31.52511 31.57108 31.58057 41.47795 41.51785 41.55743 41.55785 41.58185 41.58331</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 x3="2.980366"
                                 y3="-0.755692"
                                 z3="-0.170935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.771894"
                                 y3="-0.601907"
                                 z3="-1.266753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.7161"
                                 y3="-0.613902"
                                 z3="1.236821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.966583"
                                 y3="0.064973"
                                 z3="0.817219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.912463"
                                 y3="0.056227"
                                 z3="-0.845152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.432352"
                                 y3="0.40044"
                                 z3="-2.010582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.37917"
                                 y3="0.384483"
                                 z3="1.983659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.633768"
                                 y3="1.045999"
                                 z3="0.058809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.582145"
                                 y3="1.033287"
                                 z3="-0.083821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.349819"
                                 y3="1.228599"
                                 z3="-1.341076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.298681"
                                 y3="1.212363"
                                 z3="1.31662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.959193"
                                 y3="1.748564"
                                 z3="0.273276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.909232"
                                 y3="1.731145"
                                 z3="-0.296235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.67387"
                                 y3="3.611367"
                                 z3="-1.720297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.628442"
                                 y3="3.593187"
                                 z3="1.703204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.12392"
                                 y3="-4.357005"
                                 z3="-0.517503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.057089"
                                 y3="-4.362075"
                                 z3="0.475676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.043312"
                                 y3="-2.186996"
                                 z3="1.492605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.983102"
                                 y3="-2.188379"
                                 z3="-1.52743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.200328"
                                 y3="-0.037787"
                                 z3="1.880284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.14591"
                                 y3="-0.043894"
                                 z3="-1.908534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.241566"
                                 y3="0.549743"
                                 z3="-3.07634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.188772"
                                 y3="0.531084"
                                 z3="3.049861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.408508"
                                 y3="-2.753947"
                                 z3="-2.456418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.346554"
                                 y3="-2.762767"
                                 z3="2.419679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.042695"
                                 y3="1.958291"
                                 z3="-0.807834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.528672"
                                 y3="2.487036"
                                 z3="0.857857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.330124"
                                 y3="0.728659"
                                 z3="0.490421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.993167"
                                 y3="1.937579"
                                 z3="0.785469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.480363"
                                 y3="2.470014"
                                 z3="-0.878697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.277905"
                                 y3="0.711044"
                                 z3="-0.516287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.286293"
                                 y3="4.254509"
                                 z3="-2.370702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.599541"
                                 y3="3.79276"
                                 z3="-1.914949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.902451"
                                 y3="3.805608"
                                 z3="-0.656678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.857494"
                                 y3="3.790264"
                                 z3="0.640205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.242361"
                                 y3="4.232839"
                                 z3="2.355638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.554538"
                                 y3="3.776499"
                                 z3="1.898404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O6/c1-27-13-5-9-10(6-14(13)28-2)22-19(21-9)17(25)18(26)20-23-11-7-15(29-3)16(30-4)8-12(11)24-20/h5-8,17-18,21,23,25-26H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,28,30,19,21,20,22,15,17,16,18,23,25,24,26,11,12,13,14,7,9,8,10,1,2,3,5,4,6/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,29)(28,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,22.2,24.2/rA:52OOOOOONNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s7s9s11;s8s10s12;s7;s8;s9s15;s10s16;s15;s16;s17;s18;s3s19;s4s20;s5s21s23;s6s22s24;s3;s4;s5;s6;s11;s12;s7;s8;s19;s20;s21;s22;s1;s2;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2067136 0.0726195 0.0616628</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= 304 308 308 308 308 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 19076 LenP2D= 56953.</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= 344 RedAO= T EigKep= 2.80D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 300 301 304 304 304 MxSgAt= 52 MxSgA2= 52.</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">-1443.42928259310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.46199853824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032715945135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.70936499202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247366453781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.73975034388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030385351864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80483750179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065087157910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80872051985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003883018060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80885606094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135541087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80889402684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037965901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80889952924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005502399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80914483010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245300856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915390853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009078437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915270747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001201065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915414509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001437624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915416116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915416183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915416208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.80915416212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1443.80915416</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">1.438203160988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.154478166097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.382599527755e+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=      377790 IEndB=      377790 NGot=   402653184 MDV=   402410715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410715 LenY=   402291938</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">4.79307503e-04 5.97539860e-01 1.34300970e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009523276 0.000715715 -0.027032423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009507845 0.000651978 0.027041682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003929973 0.009611574 0.003994410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003901356 0.009641013 -0.003963916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009817513 -0.000603230 -0.005559241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009818795 -0.000645908 0.005553580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004366308 0.005237858 -0.023534034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004346747 0.005153332 0.023540969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008404563 -0.010334773 0.002435307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008430553 -0.010305019 -0.002464346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001587285 -0.009654813 0.003144057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001611812 -0.009657917 -0.003170135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008313784 0.010343664 0.010870528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008341213 0.010356714 -0.010849081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000337051 -0.002038354 -0.002608324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325090 -0.002053030 0.002606512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002956033 -0.002543002 0.009709730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002962977 -0.002507056 -0.009724681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013174410 -0.015633410 0.001117347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013224804 -0.015587697 -0.001164581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010398347 -0.016143717 -0.002004578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010446512 -0.016119524 0.001957492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004648145 0.001019387 -0.007889258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653455 0.000996643 0.007885328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004320617 -0.003296963 0.008645899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004315222 -0.003273794 -0.008649803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002901315 0.010055863 0.004334405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002933039 0.010058446 -0.004305169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009045984 0.004194325 -0.004942155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009059990 0.004149892 0.004957825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642557 0.005605266 0.006665572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003629843 0.005639295 -0.006648530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213522 -0.006686829 0.004946929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004220325 -0.006662339 -0.004957215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736404 0.002603150 0.004191735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747299 0.002608843 -0.004183729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616643 0.001394647 -0.002011405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622429 0.001381525 0.002015523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368305 0.001033897 0.003759225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001366799 0.001038682 -0.003758657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003832360 -0.000034114 -0.003121296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009438008 0.001924499 0.000289552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007218088 -0.005290386 0.001986110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829092 -0.000052723 0.003117028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009443042 0.001900932 -0.000281031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007203993 -0.005303109 -0.001999025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815587 0.009608641 -0.000930037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007710882 0.003772134 -0.002491183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826048 0.005158095 0.004561610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001813252 0.005175451 -0.004550306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791332 0.009610092 0.000961737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007700858 0.003786155 0.002504045</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027041682</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007397546</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">-1443.83107617241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111231680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036144389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111138576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000931046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111263958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001253822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111269305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111270996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111271063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111271065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83111271073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</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">-1443.83111271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.437268117709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.044620621378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.328094293824e+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=      377790 IEndB=      377790 NGot=   402653184 MDV=   402410715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410715 LenY=   402291938</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="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V 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="344">-18.782267 -18.782265 -18.779347 -18.779347 -18.775371 -18.775365 -14.058458 -14.058452 -14.004947 -14.004946 -9.984267 -9.984190 -9.979694 -9.979680 -9.965536 -9.965534 -9.961807 -9.961806 -9.954451 -9.954446 -9.940125 -9.940123 -9.938976 -9.938970 -9.938953 -9.938952 -9.918119 -9.918112 -9.911375 -9.911375 -0.966331 -0.963801 -0.963543 -0.952721 -0.942839 -0.942838 -0.938584 -0.936827 -0.816770 -0.815465 -0.777399 -0.776543 -0.722434 -0.692864 -0.689638 -0.688992 -0.670826 -0.636308 -0.632744 -0.632437 -0.617095 -0.593015 -0.574710 -0.573237 -0.559405 -0.544593 -0.542816 -0.537993 -0.511308 -0.505260 -0.478059 -0.476953 -0.470433 -0.463934 -0.451310 -0.440048 -0.438506 -0.438084 -0.423718 -0.414149 -0.412385 -0.410992 -0.404080 -0.400995 -0.400103 -0.398774 -0.397993 -0.396959 -0.391396 -0.381981 -0.380753 -0.377684 -0.376724 -0.371990 -0.364673 -0.350967 -0.350864 -0.321406 -0.321204 -0.318380 -0.309986 -0.302480 -0.302448 -0.282333 -0.280171 -0.276939 -0.275566 -0.249004 -0.246720 -0.245769 -0.245417 -0.245124 -0.234682 -0.220490 -0.220468 -0.202998 -0.202571 -0.197630 -0.197116 -0.059816 -0.056959 -0.024276 -0.023326 -0.006756 -0.001765 0.015420 0.033429 0.033687 0.055889 0.056525 0.064871 0.086713 0.088761 0.090384 0.093122 0.103323 0.105625 0.116007 0.116105 0.118987 0.120981 0.126117 0.127059 0.129468 0.131533 0.141955 0.142611 0.150076 0.154110 0.156209 0.158809 0.162724 0.167343 0.167404 0.168160 0.171306 0.174991 0.176587 0.176904 0.177029 0.183707 0.190380 0.196461 0.206876 0.209488 0.213298 0.215059 0.219864 0.227531 0.227900 0.235891 0.237990 0.238218 0.240199 0.248805 0.253145 0.253205 0.262925 0.270904 0.278720 0.284028 0.290169 0.294075 0.301515 0.303743 0.304694 0.311684 0.312440 0.321766 0.322098 0.332594 0.339337 0.346997 0.348219 0.355338 0.355677 0.359885 0.364199 0.368174 0.374597 0.377561 0.383087 0.383191 0.391421 0.396913 0.397412 0.399650 0.405900 0.414509 0.418971 0.427126 0.432404 0.433022 0.437774 0.440589 0.441264 0.447104 0.451225 0.459399 0.472309 0.482233 0.495029 0.495072 0.505214 0.511202 0.516826 0.520186 0.526889 0.531511 0.544326 0.550379 0.561746 0.581272 0.592271 0.596949 0.599702 0.601513 0.609660 0.619338 0.621379 0.627886 0.630756 0.642193 0.649093 0.656284 0.680349 0.686242 0.692676 0.706627 0.731328 0.758754 0.759615 0.762550 0.766308 0.767102 0.821327 0.823755 0.827090 0.827563 0.835818 0.838958 0.867923 0.870553 0.889533 0.894114 0.902617 0.911117 0.911769 0.915731 0.929119 0.931866 0.942687 0.950786 0.952315 0.959613 0.962633 0.964666 0.968225 0.978163 0.985144 0.996174 0.996684 1.007193 1.016693 1.017297 1.027861 1.043951 1.056471 1.062279 1.071275 1.078993 1.105985 1.106591 1.108551 1.113665 1.118058 1.125747 1.126055 1.131100 1.134033 1.141424 1.144228 1.178082 1.179455 1.183298 1.191006 1.197520 1.200577 1.269831 1.304180 1.321169 1.340172 1.389174 1.391100 1.411108 1.465973 1.515322 1.540092 1.693662 1.719315 1.719393 1.758696 1.768703 1.777841 22.296155 22.329314 22.439367 22.505379 22.516129 22.516408 22.522592 22.534299 22.536036 22.539695 22.582748 22.584335 22.585429 22.627070 22.641034 22.641683 22.691760 22.694847 22.774092 22.775287 31.482387 31.498918 31.560455 31.578168 41.501784 41.520273 41.549537 41.550174 41.570135 41.571917</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.117548 29.117549 29.117616 29.117618 29.118282 29.118292 22.043791 22.043791 22.046568 22.046577 15.958829 15.957622 15.952705 15.954234 15.956281 15.956329 15.956108 15.956172 15.953736 15.953780 15.958533 15.958534 15.958505 15.958462 15.953236 15.953319 15.953840 15.953868 15.953538 15.953623 2.088117 2.423033 2.416659 2.004070 2.617131 2.617123 2.343242 2.143971 2.096096 2.125270 1.648882 1.628559 1.797581 1.758875 1.708310 1.725464 1.778958 1.631303 1.645846 1.639125 1.678624 1.824886 1.540070 1.563559 1.739829 1.711888 1.740811 1.733716 1.383735 1.580521 1.767614 1.701325 1.705169 1.441019 1.353989 1.453043 1.626247 1.502555 1.813139 1.204006 1.212567 1.684798 1.483232 1.240805 1.339894 1.317373 1.263449 1.283237 1.490950 1.386338 1.329469 1.303142 1.215762 1.458803 1.615414 1.465252 1.451651 1.403858 1.457321 2.194094 2.088949 1.767722 1.774173 1.638581 1.691796 1.789707 1.756840 2.180711 2.063286 1.936199 2.063510 1.975288 2.268240 2.064876 2.064674 1.788120 1.780034 1.729414 1.712280 1.613137 1.647669 1.799145 1.809688 1.803767 1.922566 2.129429 1.997644 1.998997 1.967089 1.952204 1.597912 1.540719 1.624281 1.783446 1.931788 1.428496 1.821030 1.631501 1.643022 1.597446 1.590913 1.314051 1.195464 1.406729 1.811142 1.357785 1.305515 1.859128 1.262403 1.064803 1.507975 1.642862 1.347842 1.243950 1.923110 1.715930 1.225979 1.166986 1.246734 1.304920 1.639936 1.574886 1.842537 2.213155 2.247541 1.922515 1.853928 2.084271 1.476039 1.603105 2.356187 1.431755 1.513290 1.973182 1.425986 1.453629 1.417234 1.135430 1.357749 1.710623 1.827753 1.701798 1.938511 1.878887 2.002640 2.017750 1.799568 1.938986 1.558660 1.435056 2.106976 1.993886 1.804548 1.514075 1.851443 1.640244 2.299516 1.868633 2.288026 2.104981 2.357766 1.773568 2.492775 2.191737 1.975373 1.848199 2.016490 1.957844 2.161549 1.634633 1.977567 1.694550 1.662767 1.985677 1.907813 2.494154 1.924198 2.820319 2.719882 2.113375 2.568599 1.942169 2.530936 1.877092 1.949313 1.622216 2.143341 2.265015 1.892207 1.605689 1.800562 1.972981 2.354246 2.790722 2.930529 2.358477 2.204157 2.471322 2.256050 2.321082 2.146685 2.252376 2.314308 3.239003 2.786395 2.366953 2.092990 2.244302 2.372821 2.411373 2.532148 2.445206 2.520493 2.597284 2.478937 2.812661 2.772192 2.787694 2.667572 2.608780 2.707606 2.651485 2.789367 2.881974 2.851889 2.735292 2.766037 2.858742 2.914971 2.822681 2.762375 2.826753 2.736432 2.654048 2.755341 2.604377 2.730164 2.773337 2.897641 2.741959 2.791196 2.968469 2.828893 2.908435 2.960826 2.828991 2.854621 2.782385 2.685209 2.654639 2.683307 2.785143 2.782496 2.715980 2.705344 2.784862 2.614495 2.607856 2.844073 2.839199 2.648519 2.700482 2.772523 2.713022 2.784264 2.778634 2.689639 2.784078 2.982888 2.770889 2.809473 3.219108 2.952016 2.982166 3.763050 4.027184 4.108889 4.216182 5.012406 5.413318 5.410718 4.902468 5.404738 5.274515 57.407612 57.406970 57.420221 57.410581 57.391735 57.391657 57.406394 57.395283 57.399060 57.409048 57.399058 57.407074 57.405905 57.376721 57.393624 57.393589 57.398823 57.398227 57.384227 57.384089 80.071623 80.071423 80.068672 80.070173 105.848483 105.846049 105.842593 105.842625 105.839831 105.839644</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.437268117709D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9476.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T13:27:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O O O N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <matrix cols="344"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N4O6/c1-27-13-5-9-10(6-14(13)28-2)22-19(21-9)17(25)18(26)20-23-11-7-15(29-3)16(30-4)8-12(11)24-20/h5-8,17-18,21,23,25-26H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,28,30,19,21,20,22,15,17,16,18,23,25,24,26,11,12,13,14,7,9,8,10,1,2,3,5,4,6/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,29)(28,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,22.2,24.2/rA:52OOOOOONNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s7s9s11;s8s10s12;s7;s8;s9s15;s10s16;s15;s16;s17;s18;s3s19;s4s20;s5s21s23;s6s22s24;s3;s4;s5;s6;s11;s12;s7;s8;s19;s20;s21;s22;s1;s2;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296528</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22N4O6)]</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="0.15232"
                        y3="-3.3615"
                        z3="-1.88012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.21599"
                        y3="-3.36701"
                        z3="1.84156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.55466"
                        y3="1.88472"
                        z3="0.72929"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.50501"
                        y3="1.87174"
                        z3="-0.75188"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.03082"
                        y3="2.22134"
                        z3="-2.08991"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.98213"
                        y3="2.20117"
                        z3="2.06844"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.21794"
                        y3="-1.80909"
                        z3="0.55772"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.15887"
                        y3="-1.81396"
                        z3="-0.59136"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.8115"
                        y3="-1.5571"
                        z3="-1.67122"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.75308"
                        y3="-1.5677"
                        z3="1.63834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.55501"
                        y3="-3.40736"
                        z3="-0.59367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.49117"
                        y3="-3.41091"
                        z3="0.55494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.51322"
                        y3="-2.24331"
                        z3="-0.55289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.45295"
                        y3="-2.24965"
                        z3="0.51791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.03655"
                        y3="-0.7473"
                        z3="0.14056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.98037"
                        y3="-0.75569"
                        z3="-0.17094"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.77189"
                        y3="-0.60191"
                        z3="-1.26675"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7161"
                        y3="-0.6139"
                        z3="1.23682"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.96658"
                        y3="0.06497"
                        z3="0.81722"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.91246"
                        y3="0.05623"
                        z3="-0.84515"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.43235"
                        y3="0.40044"
                        z3="-2.01058"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.37917"
                        y3="0.38448"
                        z3="1.98366"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.63377"
                        y3="1.0460"
                        z3="0.05881"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.58215"
                        y3="1.03329"
                        z3="-0.08382"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.34982"
                        y3="1.2286"
                        z3="-1.34108"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.29868"
                        y3="1.21236"
                        z3="1.31662"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.95919"
                        y3="1.74856"
                        z3="0.27328"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.90923"
                        y3="1.73115"
                        z3="-0.29624"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.67387"
                        y3="3.61137"
                        z3="-1.7203"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.62844"
                        y3="3.59319"
                        z3="1.7032"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.12392"
                        y3="-4.35701"
                        z3="-0.5175"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.05709"
                        y3="-4.36207"
                        z3="0.47568"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.04331"
                        y3="-2.1870"
                        z3="1.49261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.9831"
                        y3="-2.18838"
                        z3="-1.52743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.20033"
                        y3="-0.03779"
                        z3="1.88028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.14591"
                        y3="-0.04389"
                        z3="-1.90853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.24157"
                        y3="0.54974"
                        z3="-3.07634"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.18877"
                        y3="0.53108"
                        z3="3.04986"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.40851"
                        y3="-2.75395"
                        z3="-2.45642"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.34655"
                        y3="-2.76277"
                        z3="2.41968"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.0427"
                        y3="1.95829"
                        z3="-0.80783"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.52867"
                        y3="2.48704"
                        z3="0.85786"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.33012"
                        y3="0.72866"
                        z3="0.49042"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.99317"
                        y3="1.93758"
                        z3="0.78547"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.48036"
                        y3="2.47001"
                        z3="-0.8787"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.27791"
                        y3="0.71104"
                        z3="-0.51629"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.28629"
                        y3="4.25451"
                        z3="-2.3707"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.59954"
                        y3="3.79276"
                        z3="-1.91495"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.90245"
                        y3="3.80561"
                        z3="-0.65668"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.85749"
                        y3="3.79026"
                        z3="0.64021"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.24236"
                        y3="4.23284"
                        z3="2.35564"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.55454"
                        y3="3.7765"
                        z3="1.8984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H22N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2371999999997</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/C20H22N4O6/c1-27-13-5-9-10(6-14(13)28-2)22-19(21-9)17(25)18(26)20-23-11-7-15(29-3)16(30-4)8-12(11)24-20/h5-8,17-18,21,23,25-26H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,28,30,19,21,20,22,15,17,16,18,23,25,24,26,11,12,13,14,7,9,8,10,1,2,3,5,4,6/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,29)(28,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,22.2,24.2/rA:52OOOOOONNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s7s9s11;s8s10s12;s7;s8;s9s15;s10s16;s15;s16;s17;s18;s3s19;s4s20;s5s21s23;s6s22s24;s3;s4;s5;s6;s11;s12;s7;s8;s19;s20;s21;s22;s1;s2;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/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-28343.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=000296528-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000296528</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000221 0.000083 0.104226 0.023956</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.888977e-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">2835.4270575274</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C20H22N4O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.04917"
                                 y3="3.332803"
                                 z3="1.869406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.049513"
                                 y3="3.333203"
                                 z3="-1.869161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.39457"
                                 y3="-1.909245"
                                 z3="-1.42439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.394057"
                                 y3="-1.909744"
                                 z3="1.424421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.226932"
                                 y3="-2.242345"
                                 z3="1.438566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.226443"
                                 y3="-2.242694"
                                 z3="-1.438653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.0994"
                                 y3="1.780078"
                                 z3="-0.842939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.099957"
                                 y3="1.780462"
                                 z3="0.842984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.974493"
                                 y3="1.530876"
                                 z3="1.419617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.97499"
                                 y3="1.531403"
                                 z3="-1.419587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.590474"
                                 y3="3.377725"
                                 z3="0.504726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.590778"
                                 y3="3.378044"
                                 z3="-0.504451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.537982"
                                 y3="2.214969"
                                 z3="0.346309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.538567"
                                 y3="2.21548"
                                 z3="-0.346233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.96534"
                                 y3="0.720082"
                                 z3="-0.529718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.965773"
                                 y3="0.720394"
                                 z3="0.529689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.878477"
                                 y3="0.576441"
                                 z3="0.899807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.878898"
                                 y3="0.576851"
                                 z3="-0.899844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.805023"
                                 y3="-0.091891"
                                 z3="-1.315998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.805216"
                                 y3="-0.091828"
                                 z3="1.315956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.62814"
                                 y3="-0.42384"
                                 z3="1.556792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.628329"
                                 y3="-0.423604"
                                 z3="-1.556841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.563144"
                                 y3="-1.07082"
                                 z3="-0.645414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.56305"
                                 y3="-1.070989"
                                 z3="0.645376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.456277"
                                 y3="-1.251706"
                                 z3="0.779194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.456154"
                                 y3="-1.25178"
                                 z3="-0.779244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.844792"
                                 y3="-1.770403"
                                 z3="-1.147274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.844363"
                                 y3="-1.771831"
                                 z3="1.14726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.828898"
                                 y3="-3.633435"
                                 z3="1.118196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.827744"
                                 y3="-3.633652"
                                 z3="-1.118536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.143931"
                                 y3="4.328056"
                                 z3="0.356952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.143912"
                                 y3="4.328525"
                                 z3="-0.356492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.808943"
                                 y3="2.156318"
                                 z3="-1.749246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.809423"
                                 y3="2.156547"
                                 z3="1.749332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.904209"
                                 y3="0.009593"
                                 z3="-2.400049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.904392"
                                 y3="0.009569"
                                 z3="2.400016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.571988"
                                 y3="-0.571802"
                                 z3="2.638219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.572144"
                                 y3="-0.571546"
                                 z3="-2.638268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.67846"
                                 y3="2.726917"
                                 z3="2.372068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.678795"
                                 y3="2.72729"
                                 z3="-2.37181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.062797"
                                 y3="-1.978376"
                                 z3="-0.08474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.338105"
                                 y3="-2.508948"
                                 z3="-1.797332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.184117"
                                 y3="-0.750302"
                                 z3="-1.410331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.062207"
                                 y3="-1.98002"
                                 z3="0.084741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.337218"
                                 y3="-2.51063"
                                 z3="1.797376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.184347"
                                 y3="-0.751924"
                                 z3="1.41022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.518676"
                                 y3="-4.274721"
                                 z3="1.6880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.787521"
                                 y3="-3.81606"
                                 z3="1.445545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.923366"
                                 y3="-3.828959"
                                 z3="0.034632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.922131"
                                 y3="-3.829446"
                                 z3="-0.035011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.517209"
                                 y3="-4.275162"
                                 z3="-1.68847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.786274"
                                 y3="-3.815733"
                                 z3="-1.445893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N4O6/c1-27-13-5-9-10(6-14(13)28-2)22-19(21-9)17(25)18(26)20-23-11-7-15(29-3)16(30-4)8-12(11)24-20/h5-8,17-18,21,23,25-26H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,28,30,19,21,20,22,15,17,16,18,23,25,24,26,11,12,13,14,7,9,8,10,1,2,3,5,4,6/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,29)(28,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,22.2,24.2/rA:52OOOOOONNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s7s9s11;s8s10s12;s7;s8;s9s15;s10s16;s15;s16;s17;s18;s3s19;s4s20;s5s21s23;s6s22s24;s3;s4;s5;s6;s11;s12;s7;s8;s19;s20;s21;s22;s1;s2;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2067136 0.0726195 0.0616628</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= 25200 NPrTT= 129982 LenC2= 19076 LenP2D= 56953.</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= 344 RedAO= T EigKep= 2.80D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 300 301 304 304 304 MxSgAt= 52 MxSgA2= 52.</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">-1443.47591078514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.50539354159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029482756450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.74684204152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241448499928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.77823225366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031390212140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.82665948847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048427234819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83082171071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004162222234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83095218277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130472064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83097722785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025045075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83098372563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006497786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83121152839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227802753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122565296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014124576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122450943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001143537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122588392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001374490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122590352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122590412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122590436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.83122590443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1443.83122590</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">1.437267610290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.044620442534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.328094548812e+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=      378358 IEndB=      378358 NGot=   402653184 MDV=   402410147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410147 LenY=   402291370</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 402652316 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= 600000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 5.40D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 1.85D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 1.08D+00 7.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 5.51D-04 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 1.27D-07 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 1.51D-11 3.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 5.29D-15 5.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 754 with 159 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 276.01 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">310.879 0.000 285.215 19.363 -0.003 231.949</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">454.381 0.004 516.581 33.788 -0.008 517.917</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">PT11174.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T14:13:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.78227 -18.78226 -18.77934 -18.77934 -18.77539 -18.77538 -14.05846 -14.05845 -14.00494 -14.00494 -9.98428 -9.98421 -9.97971 -9.97969 -9.96553 -9.96553 -9.96180 -9.96180 -9.95445 -9.95445 -9.94012 -9.94012 -9.93897 -9.93897 -9.93895 -9.93895 -9.91811 -9.91811 -9.91137 -9.91137 -0.96633 -0.96380 -0.96354 -0.95272 -0.94284 -0.94283 -0.93859 -0.93682 -0.81677 -0.81546 -0.77740 -0.77654 -0.72244 -0.69286 -0.68964 -0.68899 -0.67082 -0.63631 -0.63274 -0.63244 -0.61709 -0.59301 -0.57471 -0.57323 -0.55940 -0.54459 -0.54281 -0.53799 -0.51131 -0.50526 -0.47806 -0.47695 -0.47043 -0.46394 -0.45132 -0.44004 -0.43850 -0.43808 -0.42372 -0.41414 -0.41238 -0.41099 -0.40408 -0.40099 -0.40010 -0.39877 -0.39799 -0.39695 -0.39139 -0.38198 -0.38075 -0.37768 -0.37672 -0.37199 -0.36467 -0.35097 -0.35086 -0.32140 -0.32120 -0.31838 -0.30999 -0.30248 -0.30245 -0.28233 -0.28017 -0.27694 -0.27556 -0.24902 -0.24672 -0.24577 -0.24541 -0.24512 -0.23469 -0.22049 -0.22046 -0.20299 -0.20257 -0.19763 -0.19712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.05983 -0.05695 -0.02427 -0.02332 -0.00677 -0.00176 0.01540 0.03343 0.03369 0.05589 0.05653 0.06487 0.08672 0.08876 0.09039 0.09312 0.10332 0.10562 0.11601 0.11611 0.11898 0.12098 0.12613 0.12706 0.12948 0.13153 0.14196 0.14261 0.15008 0.15412 0.15622 0.15881 0.16273 0.16735 0.16741 0.16817 0.17131 0.17501 0.17660 0.17692 0.17704 0.18372 0.19038 0.19646 0.20688 0.20949 0.21330 0.21506 0.21985 0.22753 0.22790 0.23589 0.23800 0.23823 0.24020 0.24879 0.25315 0.25320 0.26291 0.27091 0.27876 0.28404 0.29016 0.29408 0.30154 0.30374 0.30470 0.31171 0.31236 0.32175 0.32215 0.33260 0.33935 0.34700 0.34823 0.35528 0.35564 0.35989 0.36418 0.36818 0.37450 0.37756 0.38303 0.38317 0.39140 0.39691 0.39740 0.39967 0.40591 0.41451 0.41899 0.42714 0.43239 0.43291 0.43784 0.44059 0.44124 0.44708 0.45122 0.45940 0.47232 0.48224 0.49503 0.49506 0.50521 0.51118 0.51681 0.52018 0.52689 0.53146 0.54424 0.55038 0.56175 0.58130 0.59228 0.59693 0.59970 0.60152 0.60969 0.61933 0.62135 0.62787 0.63076 0.64222 0.64909 0.65629 0.68036 0.68625 0.69267 0.70666 0.73134 0.75876 0.75963 0.76254 0.76629 0.76709 0.82132 0.82376 0.82710 0.82756 0.83581 0.83895 0.86790 0.87055 0.88952 0.89411 0.90263 0.91112 0.91177 0.91573 0.92911 0.93189 0.94269 0.95080 0.95234 0.95963 0.96264 0.96467 0.96823 0.97817 0.98515 0.99614 0.99669 1.00718 1.01671 1.01728 1.02786 1.04396 1.05648 1.06229 1.07128 1.07900 1.10600 1.10660 1.10859 1.11366 1.11809 1.12575 1.12606 1.13107 1.13405 1.14142 1.14423 1.17810 1.17947 1.18331 1.19103 1.19753 1.20059 1.26984 1.30419 1.32118 1.34014 1.38918 1.39109 1.41111 1.46597 1.51527 1.54008 1.69363 1.71932 1.71940 1.75864 1.76870 1.77782 22.29616 22.32932 22.43935 22.50537 22.51613 22.51641 22.52259 22.53430 22.53604 22.53970 22.58274 22.58434 22.58543 22.62705 22.64104 22.64169 22.69177 22.69485 22.77410 22.77529 31.48239 31.49892 31.56046 31.57817 41.50176 41.52025 41.54954 41.55018 41.57014 41.57192</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.489682 -0.489677 -0.303605 -0.303600 -0.304503 -0.304516 -0.419168 -0.419172 -0.136671 -0.136677 -0.127278 -0.127301 0.122759 0.122743 0.338279 0.338283 -0.011781 -0.011763 -0.518590 -0.518603 -0.503294 -0.503276 0.248773 0.248779 0.230886 0.230878 -0.528395 -0.528400 -0.527880 -0.527874 0.251854 0.251860 0.354183 0.354196 0.264554 0.264555 0.270107 0.270105 0.380273 0.380268 0.257514 0.228806 0.220426 0.257524 0.228805 0.220428 0.228876 0.222023 0.251541 0.251521 0.228881 0.222027</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O N 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="30">-0.109410 -0.109409 -0.303605 -0.303600 -0.304503 -0.304516 -0.064985 -0.064976 -0.136671 -0.136677 0.124576 0.124559 0.122759 0.122743 0.338279 0.338283 -0.011781 -0.011763 -0.254036 -0.254047 -0.233187 -0.233171 0.248773 0.248779 0.230886 0.230878 0.178351 0.178358 0.174560 0.174555</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">-3.39753977e-04 -6.54297581e-01 6.48753348e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10879480e+02 3.47735943e-04 2.85215087e+02 1.93634884e+01 -3.16798886e-03 2.31949091e+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">-0.0003 0.0006 0.0007 3.9316 4.8401 6.3636 10.3831 23.9700 30.5710</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">10.1220 23.9557 30.5283 46.3537 58.5212 82.3591 88.7656 94.2343 99.6182 110.9326 115.2678 119.8672 131.4040 153.8697 154.5000 159.3970 162.2981 169.4464 173.2290 199.1059 219.0754 240.6290 243.8461 260.0537 272.0241 284.0325 297.7114 313.5223 316.8463 361.6757 362.8354 380.4945 393.7439 411.1106 413.1260 425.0280 427.7261 449.5064 483.8761 491.9314 519.3841 542.6073 576.0248 599.6825 603.6366 629.0787 639.1586 643.8733 668.5992 700.4374 700.8573 705.1826 730.8973 731.3817 748.2689 748.7323 754.7908 754.8732 764.4436 766.8531 828.1307 837.3919 867.2950 867.5400 877.2098 890.2436 890.7107 924.0722 924.3144 938.9827 949.5792 953.3548 982.9837 1014.4525 1021.1201 1065.2315 1088.1544 1094.4782 1111.3677 1111.6240 1113.6036 1113.6646 1137.2011 1138.4397 1151.4551 1152.2563 1158.4756 1158.6064 1180.9642 1183.6585 1210.6020 1211.0997 1216.5585 1224.4246 1238.7221 1238.7853 1283.4271 1298.8664 1305.5648 1309.5149 1364.1178 1367.0699 1378.5198 1385.2062 1419.7052 1420.0877 1424.3856 1424.6578 1433.4956 1436.2714 1452.4516 1453.0075 1456.6705 1456.6896 1460.9855 1461.4012 1469.8614 1469.8956 1478.4794 1478.4965 1486.8798 1486.9149 1515.6299 1523.4483 1575.2911 1575.8819 1642.8324 1643.3666 2966.0564 2968.9496 2969.1133 2972.2817 2972.3984 2977.2482 3065.9288 3065.9513 3071.8244 3071.8511 3119.0325 3119.0783 3122.0614 3122.0892 3168.4036 3168.4078 3178.0495 3178.0719 3286.5486 3286.9844 3530.3021 3531.1796</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">5.9186 4.4417 4.5066 4.5851 3.8749 3.9631 5.7985 2.8852 2.8803 4.2190 4.1962 4.2189 4.6202 4.1472 1.9641 1.2087 1.3380 1.1166 1.2985 3.6758 5.4928 4.9798 5.2913 6.5420 6.2148 5.8415 5.7679 6.4516 6.4085 5.7541 6.9498 5.1537 6.5953 5.8782 4.9011 4.7664 4.3145 5.3097 4.2122 4.5174 4.7615 4.3742 1.8504 2.1476 1.8170 2.3971 4.4090 5.0979 4.4887 6.5777 6.4792 6.8798 6.3110 6.1798 1.8945 2.2753 4.3862 5.3893 1.5922 1.4641 4.6420 3.8524 1.6831 1.6287 4.6979 1.5463 1.5435 7.7443 7.6236 6.1026 4.8540 4.8752 7.8376 6.0970 4.8352 3.5107 5.0865 4.4254 1.2580 1.2546 1.2435 1.2448 1.6688 1.6274 1.4523 1.4680 1.4915 1.4965 2.3615 2.3868 2.0565 1.7900 1.5468 1.8078 1.1532 1.1954 1.5233 1.9502 8.2704 2.0421 3.7161 3.7940 2.6492 2.4568 1.4099 1.3989 1.2694 1.2677 2.9442 2.8940 1.7886 1.7179 1.0661 1.0668 1.3879 1.4651 2.5368 2.5593 1.1424 1.1439 1.0538 1.0536 4.6806 4.5265 9.6765 9.6637 8.1391 8.1409 1.0817 1.0309 1.0309 1.0315 1.0316 1.0851 1.1039 1.1039 1.1028 1.1028 1.1025 1.1025 1.1031 1.1031 1.0932 1.0932 1.0932 1.0932 1.0646 1.0654 1.0823 1.0822</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0004 0.0015 0.0025 0.0058 0.0078 0.0158 0.0269 0.0151 0.0168 0.0306 0.0328 0.0357 0.0470 0.0579 0.0276 0.0181 0.0208 0.0189 0.0230 0.0859 0.1553 0.1699 0.1854 0.2607 0.2709 0.2777 0.3012 0.3736 0.3791 0.4435 0.5391 0.4396 0.6024 0.5853 0.4928 0.5073 0.4651 0.6321 0.5811 0.6441 0.7568 0.7588 0.3617 0.4550 0.3901 0.5589 1.0612 1.2452 1.1822 1.9014 1.8751 2.0157 1.9864 1.9477 0.6250 0.7515 1.4723 1.8094 0.5482 0.5073 1.8757 1.5916 0.7459 0.7222 2.1299 0.7220 0.7215 3.8962 3.8375 3.1702 2.5788 2.6107 4.4620 3.6968 2.9704 2.3471 3.5485 3.1233 0.9155 0.9134 0.9086 0.9096 1.2715 1.2427 1.1345 1.1483 1.1794 1.1836 1.9405 1.9703 1.7757 1.5469 1.3488 1.5968 1.0426 1.0808 1.4784 1.9385 8.3056 2.0632 4.0742 4.1776 2.9661 2.7775 1.6743 1.6622 1.5174 1.5159 3.5646 3.5174 2.2232 2.1369 1.3328 1.3338 1.7454 1.8435 3.2292 3.2580 1.4713 1.4733 1.3727 1.3724 6.3349 6.1897 14.1478 14.1397 12.9424 12.9537 5.6068 5.3539 5.3545 5.3688 5.3701 5.6669 6.1138 6.1139 6.1312 6.1313 6.3194 6.3196 6.3352 6.3353 6.4660 6.4661 6.5052 6.5054 6.7751 6.7822 7.9472 7.9506</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.1238 0.3760 3.4071 1.3512 0.5351 4.5196 2.4634 6.4948 7.4783 1.2248 13.0187 1.5662 3.4696 0.2048 3.7660 0.1200 5.2246 0.0472 6.7917 0.0000 21.4397 8.9601 7.7180 3.8727 25.9643 7.0410 9.2589 0.0518 2.2856 3.8443 1.3932 4.7962 18.9861 2.3708 13.8717 1.0422 4.5801 2.9930 25.2292 1.7841 22.3152 41.9286 24.6749 98.5389 48.0364 38.3997 61.7293 5.9392 0.7902 4.4061 4.7330 0.9693 12.8461 5.8325 65.8917 64.4880 6.4236 6.5344 103.8981 160.7652 16.8401 1.9792 24.3889 31.0004 4.1340 39.3186 20.8150 84.3201 24.9692 0.2223 80.0449 102.1955 65.0297 42.0962 7.0292 44.2159 65.2220 20.6173 26.8172 23.4104 12.4300 2.7067 92.1930 60.3889 0.4668 6.7363 29.9743 33.3365 93.5283 4.9459 9.1174 11.3259 31.0603 71.8497 5.3964 7.5349 65.2697 35.3621 14.1644 75.9840 178.8727 48.5391 275.5593 83.8062 12.4372 66.4405 3.8930 0.0247 80.6922 138.6607 42.0973 39.9516 29.2399 7.0260 16.3118 8.5509 11.9892 38.7240 4.5267 6.8952 18.0168 24.3710 17.8081 3.9442 23.7590 25.5542 1.0393 18.6921 17.0240 29.1827 127.6947 149.6165 6.3100 61.4594 30.3545 25.3068 20.4816 28.3872 44.5025 11.1981 24.8311 24.0270 2.8767 0.4256 1.3307 0.7478 246.0535 89.2971 89.5558 256.7267</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 8 8 8 8 8 7 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</array>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.083</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.024</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.618481</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.455246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.166339</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0009 -1.6631 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6631</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.1055 -164.4420 -177.0723</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0057 14.3475 0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4344 1.0980 -11.5324 -0.0057 14.3475 0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0611 -93.7582 0.0004 0.0098 -82.9692 0.0083 0.0000 -6.9291 0.0134 24.9108</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14482.3993 -4539.8716 -1599.3498 -0.1550 723.2855 -0.0709 0.0681 59.9707 0.0087 -3106.6902 -3088.6505 -1171.0125 -0.0862 -93.3156 -0.0306</array>
                  </list>
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   </module>
</module>
