<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198447</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.35886"
                        y3="0.01582"
                        z3="-2.11524"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.84505"
                        y3="1.36841"
                        z3="1.34914"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.03091"
                        y3="-0.42352"
                        z3="-1.56016"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.34865"
                        y3="-1.4910"
                        z3="-0.56554"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.12002"
                        y3="1.16626"
                        z3="-0.88708"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.07305"
                        y3="2.42116"
                        z3="-0.53204"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.2393"
                        y3="-0.14026"
                        z3="-0.6654"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.4833"
                        y3="2.22234"
                        z3="-1.21326"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.22145"
                        y3="-0.50248"
                        z3="0.72553"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.76555"
                        y3="-1.59506"
                        z3="0.02816"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.20231"
                        y3="-2.15438"
                        z3="2.3729"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.86497"
                        y3="-2.09143"
                        z3="2.4027"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.98812"
                        y3="-2.7528"
                        z3="1.08007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.19678"
                        y3="1.65999"
                        z3="-0.58112"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.10433"
                        y3="0.60128"
                        z3="-1.71666"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.59143"
                        y3="0.64882"
                        z3="-1.77623"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.36533"
                        y3="2.57676"
                        z3="-0.82346"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32256"
                        y3="1.55901"
                        z3="-0.54127"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.48059"
                        y3="2.0926"
                        z3="-1.36829"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.44214"
                        y3="2.66697"
                        z3="0.08832"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.07696"
                        y3="2.08205"
                        z3="0.38688"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.8508"
                        y3="0.60373"
                        z3="0.55156"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.81019"
                        y3="-0.5558"
                        z3="-1.25333"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.03801"
                        y3="-0.83195"
                        z3="0.04633"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.59984"
                        y3="-1.20304"
                        z3="-0.06449"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.62786"
                        y3="0.24109"
                        z3="-0.27629"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.22918"
                        y3="-1.91662"
                        z3="0.93158"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.55175"
                        y3="-1.52392"
                        z3="1.32185"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.20065"
                        y3="-2.09545"
                        z3="1.17173"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.34641"
                        y3="1.13853"
                        z3="0.41461"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.29233"
                        y3="1.04115"
                        z3="-2.6621"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.19913"
                        y3="0.4942"
                        z3="-2.70966"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2533"
                        y3="3.61359"
                        z3="-0.50961"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.29766"
                        y3="2.95845"
                        z3="-1.36571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.68509"
                        y3="0.97679"
                        z3="-1.27077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.39154"
                        y3="2.68082"
                        z3="-1.52332"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.39993"
                        y3="3.55881"
                        z3="-0.56504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.9043"
                        y3="3.0430"
                        z3="1.02645"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.80599"
                        y3="0.99425"
                        z3="0.95928"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.14286"
                        y3="0.61724"
                        z3="1.41341"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.41454"
                        y3="-0.84147"
                        z3="-1.00634"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.81059"
                        y3="-1.36161"
                        z3="0.64491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.14733"
                        y3="1.5350"
                        z3="-1.55593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.17806"
                        y3="2.7665"
                        z3="-2.01514"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.5708"
                        y3="-1.46255"
                        z3="-0.41261"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.72825"
                        y3="-2.74687"
                        z3="1.41079"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.05665"
                        y3="-1.2886"
                        z3="-0.79136"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.88765"
                        y3="-3.05334"
                        z3="2.68985"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.17021"
                        y3="-1.92379"
                        z3="2.55658"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.56587"
                        y3="-2.71721"
                        z3="3.13727"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.83376"
                        y3="-1.80909"
                        z3="2.4507"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.46183"
                        y3="-2.92942"
                        z3="1.92805"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.35094"
                        y3="-2.50597"
                        z3="0.24389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C 16 H 24 N 8 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.22179999999975</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/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/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-30629.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=000198447.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">000198447</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 20 22 22 22 24 24 25 25 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">15 16 21 23 23 26 14 21 34 16 25 26 18 43 44 26 28 24 29 47 28 48 49 29 50 51 29 52 53 15 17 30 23 31 19 32 19 33 20 22 35 36 21 37 38 24 39 40 41 42 27 45 28 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4406 1.4265 1.2203 1.2656 1.2493 1.213 1.4813 1.4026 1.0169 1.5088 1.3782 1.4916 1.4963 1.0153 1.016 1.3816 1.3592 1.4839 1.3701 1.1261 1.3876 1.0038 1.0118 1.3988 1.0103 1.0102 1.3823 1.0135 1.0799 1.5553 1.5049 1.1339 1.5459 1.1157 1.5044 1.1245 1.3323 1.0891 1.5489 1.5446 1.1303 1.0954 1.5149 1.1064 1.1113 1.5335 1.1096 1.1154 1.118 1.1116 1.3775 1.1169 1.4338 1.0816</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">15 14 14 21 16 16 25 18 18 43 26 24 24 29 28 28 48 29 29 50 29 29 52 6 6 6 15 15 17 1 1 1 14 14 23 1 1 1 7 7 19 14 14 19 8 8 8 20 20 22 16 16 17 18 18 18 21 21 37 2 2 6 18 18 18 24 24 39 3 3 4 10 10 10 22 22 41 7 7 27 5 5 7 25 25 28 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">16 21 34 34 25 26 26 43 44 44 28 29 47 47 48 49 49 50 51 51 52 53 53 15 17 30 17 30 30 14 23 31 23 31 31 7 19 32 19 32 32 19 33 33 20 22 35 22 35 35 17 36 36 21 37 38 37 38 38 6 20 20 24 39 40 39 40 40 4 15 15 22 41 42 41 42 42 27 45 45 7 9 9 28 46 46 11 27 27 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">120.4207 120.7336 115.7009 120.4473 121.673 117.2641 121.0194 111.0278 111.0275 107.0195 120.7226 122.0836 114.1292 116.5681 119.9414 118.8459 116.5285 119.8335 119.8715 114.991 118.8739 117.4027 112.4133 108.8462 110.9739 108.6827 110.077 109.6295 108.6081 115.2696 107.0914 103.6139 109.0169 111.8062 109.8012 108.2962 115.2553 102.0443 109.5066 107.8897 113.3826 119.6343 116.9812 123.3617 107.8415 109.0635 112.0873 110.4382 108.074 109.3251 121.4211 114.5645 123.9774 108.4302 110.9932 110.4124 113.156 109.8182 103.983 121.4672 123.5374 114.9953 112.81 109.6765 108.7912 110.2115 110.0847 104.9625 124.6147 114.8156 120.4479 112.3847 105.8364 110.9496 111.0567 110.7035 105.598 120.1829 118.0832 121.7333 116.191 126.9636 116.8406 118.4499 120.4259 121.1216 116.2805 122.7455 120.9445 122.5237 118.6846 118.4454</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="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">16 16 16 15 15 15 21 21 21 34 34 34 14 14 34 34 25 25 25 26 26 26 16 16 26 26 16 16 25 25 43 43 43 44 44 44 28 28 26 26 29 29 29 47 47 47 24 24 47 47 48 48 49 49 50 50 51 51 52 52 53 53 6 6 6 17 17 17 30 30 30 6 6 15 15 30 30 1 1 14 14 31 31 1 1 7 7 32 32 14 14 33 33 8 8 8 22 22 22 35 35 35 8 8 8 20 20 20 35 35 35 18 18 37 37 38 38 18 18 18 39 39 39 40 40 40 7 7 45 45 25 25 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">15 15 15 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 25 25 25 25 26 26 26 26 18 18 18 18 18 18 26 26 28 28 24 24 24 24 24 24 29 29 29 29 28 28 28 28 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">14 23 31 7 19 32 15 17 30 15 17 30 2 20 2 20 1 19 32 1 19 32 27 45 27 45 5 9 5 9 20 22 35 20 22 35 5 7 11 27 22 41 42 22 41 42 12 13 12 13 9 27 9 27 10 13 10 13 10 12 10 12 1 23 31 1 23 31 1 23 31 19 33 19 33 19 33 3 4 3 4 3 4 17 36 17 36 17 36 16 36 16 36 21 37 38 21 37 38 21 37 38 24 39 40 24 39 40 24 39 40 2 6 2 6 2 6 10 41 42 10 41 42 10 41 42 28 46 28 46 9 11 9 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">17.6513 139.1258 -104.8265 -105.8646 17.1494 140.4714 -97.4968 141.2171 21.8523 62.6255 -58.6606 -178.0254 -16.1875 163.8851 -175.3704 4.7022 5.5032 -120.9284 115.2385 -172.1206 61.4478 -62.3853 -178.8901 0.8612 -1.3548 178.3965 -0.3704 178.8852 -178.0106 1.2449 173.7792 53.8221 -67.3822 -67.2917 172.7513 51.5469 179.5712 0.4073 176.0817 -1.956 -76.2903 162.3286 48.257 72.9401 -48.4411 -162.5126 -9.2545 177.6121 -157.7873 29.0793 163.5089 -18.4155 8.591 -173.3334 -160.0838 13.0653 -7.0821 166.067 -165.6557 20.9277 -24.7313 161.8521 -164.9789 74.5933 -46.9959 -43.146 -163.5739 74.837 76.2641 -44.1638 -165.7529 155.9022 -25.7741 35.3421 -146.3342 -84.6883 93.6355 142.8999 -40.9303 -91.765 84.4048 31.0342 -152.796 -27.0647 155.0621 95.3035 -82.5698 -144.1513 37.9755 -1.2944 176.3729 -179.5059 -1.8385 162.6253 37.7468 -77.0219 -78.2894 156.8321 42.0634 41.2555 -83.623 161.6083 -93.0102 30.2492 144.5361 148.6489 -88.0918 26.1952 29.8628 153.1221 -92.5909 77.9978 -102.0765 -158.4128 21.5129 -42.724 137.2018 -81.1242 37.223 154.1929 155.9142 -85.7387 31.2313 40.6015 158.9487 -84.0814 -0.1323 -179.5559 -179.8744 0.7021 1.8431 -176.1054 -178.7376 3.314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">290</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 20417 LenP2D= 61904.</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= 338 RedAO= T EigKep= 1.71D-03 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 41 out of a maximum of 290</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="153">0.00147 0.00360 0.00406 0.00425 0.00491 0.00637 0.00695 0.00824 0.00836 0.00908 0.00958 0.01068 0.01094 0.01212 0.01375 0.01482 0.01600 0.01766 0.01821 0.01825 0.01857 0.01863 0.01917 0.01940 0.02010 0.02033 0.02153 0.02197 0.02628 0.02697 0.02884 0.03619 0.03673 0.04059 0.04104 0.04499 0.04760 0.04831 0.04950 0.04986 0.05335 0.05479 0.05572 0.05878 0.05948 0.06270 0.06847 0.06998 0.07198 0.07486 0.07960 0.08128 0.08493 0.08709 0.09013 0.09242 0.09708 0.12769 0.13667 0.14922 0.15293 0.15863 0.15915 0.15962 0.15986 0.15996 0.16002 0.16006 0.16022 0.16050 0.16080 0.16179 0.16608 0.16755 0.17401 0.18651 0.19175 0.19520 0.20092 0.20479 0.21298 0.22399 0.22577 0.23200 0.23311 0.24340 0.24674 0.24894 0.24994 0.25187 0.25627 0.26011 0.26780 0.26902 0.27297 0.28056 0.28467 0.28752 0.29635 0.30307 0.30428 0.30629 0.30889 0.31291 0.31398 0.31699 0.31813 0.31969 0.32003 0.32202 0.32310 0.32491 0.32602 0.32770 0.32972 0.33056 0.33663 0.34178 0.34486 0.34883 0.35061 0.35358 0.35935 0.36740 0.39102 0.39451 0.42609 0.44136 0.44852 0.45033 0.45288 0.45442 0.45696 0.45914 0.45977 0.46084 0.46962 0.47601 0.47948 0.48494 0.49457 0.49995 0.52212 0.52639 0.58560 0.72784 0.79328 0.86750 0.95585 0.97729 1.26298 1.92812 7.29694</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19776812D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00109404 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000152 0.00000145</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="280">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 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</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">0.000413 0.000074 0.003861 0.001094</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">-1.113915e-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 20 22 22 22 24 24 25 25 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">15 16 21 23 23 26 14 21 34 16 25 26 18 43 44 26 28 24 29 47 28 48 49 29 50 51 29 52 53 15 17 30 23 31 19 32 19 33 20 22 35 36 21 37 38 24 39 40 41 42 27 45 28 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4701 1.4506 1.2717 1.3058 1.3003 1.27 1.4699 1.3895 1.0223 1.5167 1.3757 1.4577 1.486 1.0261 1.0263 1.3846 1.3536 1.4789 1.3475 1.0859 1.3795 1.0156 1.0184 1.3837 1.0164 1.0158 1.3568 1.0192 1.0817 1.5739 1.5138 1.1087 1.5433 1.1083 1.516 1.1037 1.3542 1.0964 1.5638 1.5504 1.1131 1.0931 1.5279 1.1077 1.1033 1.5505 1.1085 1.1044 1.1105 1.1069 1.3856 1.0988 1.4439 1.0917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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</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">15 14 14 21 16 16 25 18 18 43 26 24 24 29 28 28 48 29 29 50 29 29 52 6 6 6 15 15 17 1 1 1 14 14 23 1 1 1 7 7 19 14 14 19 8 8 8 20 20 22 16 16 17 18 18 18 21 21 37 2 2 6 18 18 18 24 24 39 3 3 4 10 10 10 22 22 41 7 7 27 5 5 7 25 25 28 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">16 21 34 34 25 26 26 43 44 44 28 29 47 47 48 49 49 50 51 51 52 53 53 15 17 30 17 30 30 14 23 31 23 31 31 7 19 32 19 32 32 19 33 33 20 22 35 22 35 35 17 36 36 21 37 38 37 38 38 6 20 20 24 39 40 39 40 40 4 15 15 22 41 42 41 42 42 27 45 45 7 9 9 28 46 46 11 27 27 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">120.8308 122.0809 117.6074 118.5619 122.1428 115.5099 122.3184 113.811 113.8319 111.1948 120.3578 125.1742 118.4054 116.1155 121.8883 117.6709 120.4356 120.3128 121.2283 118.4528 119.564 120.6236 119.4695 109.2126 112.9068 105.2533 109.4765 109.3806 110.499 114.5258 108.6276 107.9791 109.2777 108.0882 108.1657 107.7532 115.0965 107.6909 110.5741 105.3598 109.874 121.026 117.4108 121.5333 108.0251 109.0014 112.5736 111.2939 107.0121 108.9485 121.318 115.558 123.0852 111.1789 108.621 108.5356 111.1733 109.4052 107.8301 121.9266 122.4124 115.5966 114.7792 107.4131 109.6664 108.9331 108.4508 107.351 125.4297 115.3835 119.0494 111.6173 109.5899 109.2088 110.5133 108.307 107.498 119.8804 116.9176 123.1758 117.8859 125.1709 116.9431 117.1929 120.3318 122.4702 116.1877 123.2761 120.5343 121.1465 119.9692 118.8833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-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 =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">16 16 16 15 15 15 21 21 21 34 34 34 14 14 34 34 25 25 25 26 26 26 16 16 26 26 16 16 25 25 43 43 43 44 44 44 28 28 26 26 29 29 29 47 47 47 24 24 47 47 48 48 49 49 50 50 51 51 52 52 53 53 6 6 6 17 17 17 30 30 30 6 6 15 15 30 30 1 1 14 14 31 31 1 1 7 7 32 32 14 14 33 33 8 8 8 22 22 22 35 35 35 8 8 8 20 20 20 35 35 35 18 18 37 37 38 38 18 18 18 39 39 39 40 40 40 7 7 45 45 25 25 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">15 15 15 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 25 25 25 25 26 26 26 26 18 18 18 18 18 18 26 26 28 28 24 24 24 24 24 24 29 29 29 29 28 28 28 28 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">14 23 31 7 19 32 15 17 30 15 17 30 2 20 2 20 1 19 32 1 19 32 27 45 27 45 5 9 5 9 20 22 35 20 22 35 5 7 11 27 22 41 42 22 41 42 12 13 12 13 9 27 9 27 10 13 10 13 10 12 10 12 1 23 31 1 23 31 1 23 31 19 33 19 33 19 33 3 4 3 4 3 4 17 36 17 36 17 36 16 36 16 36 21 37 38 21 37 38 21 37 38 24 39 40 24 39 40 24 39 40 2 6 2 6 2 6 10 41 42 10 41 42 10 41 42 28 46 28 46 9 11 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">23.1456 145.608 -97.3092 -112.3342 11.5426 134.459 -107.0103 130.946 10.33 57.6942 -64.3496 175.0345 -11.1206 166.0284 -175.6851 1.4639 15.3536 -111.221 130.1151 -162.7322 70.6932 -47.9707 -179.9077 -1.7111 -1.952 176.2446 -0.3131 179.5985 -178.3952 1.5163 162.372 41.3105 -79.6924 -68.8038 170.1347 49.1318 -180.025 0.0707 179.2882 -1.2017 -128.4734 108.7664 -8.7469 44.9223 -77.8379 164.6488 -19.192 160.4385 167.2771 -13.0924 -179.3542 1.1213 -0.187 -179.7114 161.7871 -17.8474 -17.3024 163.0632 160.6013 -19.7599 -12.64 166.9989 -168.8288 69.0621 -48.4344 -44.7418 -166.8509 75.6526 76.4675 -45.6416 -163.1381 156.0669 -25.8911 34.1716 -147.7864 -86.359 91.683 145.9376 -38.0926 -88.4736 87.4963 28.9742 -155.056 -24.8487 157.3471 97.5254 -80.2788 -146.592 35.6038 -0.0827 177.5529 -178.0433 -0.4077 171.7172 49.0812 -67.904 -68.6582 168.7058 51.7205 50.2698 -72.3662 170.6486 -86.2946 34.9915 151.3508 154.6627 -84.0512 32.3081 36.8997 158.1858 -85.455 79.279 -97.8548 -159.5696 23.2966 -40.5846 142.2817 -76.3005 45.9305 163.4424 163.2482 -74.5208 42.991 46.7088 168.9398 -73.5484 0.8016 179.9967 -177.2772 1.9179 0.78 -179.7304 -178.3966</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.358856"
                                 y3="0.015815"
                                 z3="-2.115243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.845048"
                                 y3="1.368406"
                                 z3="1.349142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.030905"
                                 y3="-0.423518"
                                 z3="-1.560155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.34865"
                                 y3="-1.490998"
                                 z3="-0.565544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.120024"
                                 y3="1.166262"
                                 z3="-0.887083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.07305"
                                 y3="2.421164"
                                 z3="-0.532042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.239305"
                                 y3="-0.140262"
                                 z3="-0.665395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.483303"
                                 y3="2.222342"
                                 z3="-1.21326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.221448"
                                 y3="-0.502475"
                                 z3="0.725534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.765552"
                                 y3="-1.595063"
                                 z3="0.02816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.202307"
                                 y3="-2.154379"
                                 z3="2.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.864968"
                                 y3="-2.091432"
                                 z3="2.402698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.988123"
                                 y3="-2.752797"
                                 z3="1.080071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.196782"
                                 y3="1.659992"
                                 z3="-0.581124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.104332"
                                 y3="0.601276"
                                 z3="-1.716659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.591432"
                                 y3="0.648819"
                                 z3="-1.776234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.365326"
                                 y3="2.576765"
                                 z3="-0.823458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.322556"
                                 y3="1.559014"
                                 z3="-0.541273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.480592"
                                 y3="2.092597"
                                 z3="-1.368291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.44214"
                                 y3="2.666972"
                                 z3="0.088323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.07696"
                                 y3="2.082054"
                                 z3="0.386876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.850797"
                                 y3="0.603725"
                                 z3="0.551559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.810191"
                                 y3="-0.555799"
                                 z3="-1.253333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.038015"
                                 y3="-0.831954"
                                 z3="0.046334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.599839"
                                 y3="-1.203042"
                                 z3="-0.064489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.627862"
                                 y3="0.241085"
                                 z3="-0.276286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.229182"
                                 y3="-1.916619"
                                 z3="0.931581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.551755"
                                 y3="-1.523922"
                                 z3="1.321845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.200653"
                                 y3="-2.095455"
                                 z3="1.171735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.346412"
                                 y3="1.138531"
                                 z3="0.414611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.292331"
                                 y3="1.04115"
                                 z3="-2.662101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.19913"
                                 y3="0.4942"
                                 z3="-2.709661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.253304"
                                 y3="3.61359"
                                 z3="-0.509609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.297662"
                                 y3="2.958452"
                                 z3="-1.365705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.685093"
                                 y3="0.976785"
                                 z3="-1.270768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.391539"
                                 y3="2.680824"
                                 z3="-1.52332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.399925"
                                 y3="3.558805"
                                 z3="-0.565042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.904304"
                                 y3="3.042997"
                                 z3="1.026454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.805989"
                                 y3="0.994253"
                                 z3="0.959283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.142864"
                                 y3="0.617244"
                                 z3="1.413406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.414539"
                                 y3="-0.841466"
                                 z3="-1.006338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.810586"
                                 y3="-1.361606"
                                 z3="0.644911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.147329"
                                 y3="1.535003"
                                 z3="-1.55593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.178057"
                                 y3="2.766499"
                                 z3="-2.015145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.5708"
                                 y3="-1.462546"
                                 z3="-0.412606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.728252"
                                 y3="-2.746869"
                                 z3="1.410787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.056647"
                                 y3="-1.288595"
                                 z3="-0.79136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.887653"
                                 y3="-3.053344"
                                 z3="2.689852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.170207"
                                 y3="-1.923787"
                                 z3="2.556582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.565869"
                                 y3="-2.717213"
                                 z3="3.137273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.833763"
                                 y3="-1.809094"
                                 z3="2.450698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.461828"
                                 y3="-2.929417"
                                 z3="1.928049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.350939"
                                 y3="-2.50597"
                                 z3="0.24389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a13 a52" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 8 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.22179999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2923614 0.0978282 0.0823617</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-14.05989 -14.03247 -14.03071 -14.02609 -14.02388 -14.00850 -13.98062 -13.96328 -10.05894 -10.00097 -9.99584 -9.99441 -9.99141 -9.97738 -9.95896 -9.95794 -9.95223 -9.93669 -9.93059 -9.90596 -9.90540 -9.90312 -9.89973 -9.89007 -0.98921 -0.97446 -0.96935 -0.95453 -0.93650 -0.89016 -0.87446 -0.85008 -0.84508 -0.84488 -0.83028 -0.81665 -0.78771 -0.73851 -0.71864 -0.71191 -0.68709 -0.67827 -0.62296 -0.61133 -0.60460 -0.58234 -0.56647 -0.56502 -0.54954 -0.54081 -0.53195 -0.51401 -0.50528 -0.49512 -0.48615 -0.47649 -0.47159 -0.46621 -0.45875 -0.45395 -0.44783 -0.44636 -0.43490 -0.43144 -0.42706 -0.41350 -0.40859 -0.39922 -0.39387 -0.38977 -0.38825 -0.38052 -0.37804 -0.37273 -0.36689 -0.35910 -0.35424 -0.35166 -0.34539 -0.34265 -0.33914 -0.33411 -0.32487 -0.31886 -0.31490 -0.31119 -0.30082 -0.28724 -0.27245 -0.26185 -0.24179 -0.23937 -0.23780 -0.22354 -0.21924 -0.21019 -0.20709 -0.20345 -0.19917 -0.19874 -0.18785 -0.18611 -0.17916</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.04526 -0.04284 -0.02969 -0.02056 -0.00756 0.00054 0.01192 0.04308 0.05137 0.06326 0.06698 0.07047 0.07204 0.08929 0.09559 0.09786 0.10758 0.11054 0.11170 0.11538 0.12109 0.12290 0.12611 0.13117 0.13361 0.13598 0.14361 0.14457 0.14822 0.15400 0.15835 0.16109 0.16647 0.16771 0.17726 0.17999 0.18376 0.18948 0.19576 0.19867 0.20440 0.21401 0.21855 0.22520 0.23821 0.23931 0.24441 0.24766 0.25056 0.25520 0.25955 0.26529 0.27003 0.28004 0.28214 0.28868 0.29625 0.30018 0.30320 0.30998 0.31307 0.31730 0.32005 0.32510 0.32898 0.33151 0.33958 0.34744 0.34839 0.36077 0.36539 0.36759 0.37003 0.37348 0.37602 0.38222 0.38935 0.39149 0.40018 0.40343 0.40521 0.40997 0.41627 0.42211 0.42386 0.42510 0.43122 0.43474 0.43711 0.44038 0.44659 0.45520 0.45804 0.45909 0.46402 0.47221 0.47642 0.49305 0.49983 0.50865 0.51344 0.52376 0.53236 0.53392 0.54603 0.54643 0.55548 0.55645 0.57181 0.57304 0.58885 0.59345 0.60111 0.60993 0.62351 0.63096 0.64000 0.65387 0.65998 0.67440 0.67727 0.68099 0.69482 0.69618 0.70575 0.71112 0.72062 0.73727 0.74230 0.75457 0.76516 0.77368 0.77709 0.80658 0.81278 0.82664 0.84598 0.85214 0.85606 0.86029 0.86610 0.87739 0.88457 0.89072 0.89863 0.91098 0.91564 0.92138 0.93096 0.93755 0.94888 0.95564 0.96150 0.96344 0.96887 0.97771 0.98316 0.99782 1.00414 1.00982 1.01410 1.02972 1.04734 1.05682 1.06550 1.07178 1.07263 1.08690 1.10681 1.11695 1.12889 1.14634 1.14916 1.15984 1.17913 1.18471 1.20768 1.22611 1.22910 1.24726 1.27875 1.30673 1.32639 1.35504 1.36477 1.38129 1.38842 1.40465 1.43967 1.44958 1.46975 1.49159 1.49392 1.53498 1.57014 1.60744 1.70028 1.71763 1.80251 1.82501 1.90352 22.32630 22.33706 22.40239 22.44856 22.45768 22.49821 22.50780 22.54552 22.55495 22.60090 22.61505 22.63400 22.66544 22.67495 22.72645 22.74277 31.39107 31.47731 31.48821 31.48992 31.50496 31.51108 31.52831 31.57596 41.55068 41.57918 41.59697 41.61125 41.62447</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.2822 -4.2239 3.8802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.7738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.4735 -151.8897 -155.4184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2373 -3.8903 -30.5937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.8796 8.7042 5.1755 6.2373 -3.8903 -30.5937</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">246.3377 -57.8309 88.8378 -59.0311 -212.1171 120.5437 0.6475 -61.1222 65.0148 -22.2322</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12675.7755 -2918.3929 -1587.3638 -256.1501 -393.7378 -327.2876 313.2172 0.1795 332.1168 -2469.3122 -1850.7719 -582.6836 -240.8942 -89.7978 -96.6887</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.414424"
                                 y3="-0.287109"
                                 z3="-1.949768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.633668"
                                 y3="1.902157"
                                 z3="1.386406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.109637"
                                 y3="-0.434797"
                                 z3="-1.467435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.43856"
                                 y3="-1.4983"
                                 z3="-0.267072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.337861"
                                 y3="0.798092"
                                 z3="-1.398603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.020732"
                                 y3="2.401562"
                                 z3="-0.802633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.387779"
                                 y3="-0.209151"
                                 z3="-0.591064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.582838"
                                 y3="2.38149"
                                 z3="-0.887532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.494742"
                                 y3="-0.482885"
                                 z3="0.573799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.922188"
                                 y3="-1.380933"
                                 z3="0.219207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.595961"
                                 y3="-1.741544"
                                 z3="2.52032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.563147"
                                 y3="-3.276572"
                                 z3="1.505701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.365935"
                                 y3="-3.071811"
                                 z3="0.669234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.24148"
                                 y3="1.649972"
                                 z3="-0.7535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.138883"
                                 y3="0.402412"
                                 z3="-1.707552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.67774"
                                 y3="0.405829"
                                 z3="-1.781815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.441072"
                                 y3="2.486702"
                                 z3="-1.143988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.320287"
                                 y3="1.77498"
                                 z3="-0.391263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.569875"
                                 y3="1.909226"
                                 z3="-1.619594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.319411"
                                 y3="2.933496"
                                 z3="-0.072826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.928741"
                                 y3="2.388658"
                                 z3="0.249053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.627851"
                                 y3="0.933021"
                                 z3="0.873736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.864304"
                                 y3="-0.610199"
                                 z3="-1.116059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.070072"
                                 y3="-0.526084"
                                 z3="0.591547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.735031"
                                 y3="-1.01125"
                                 z3="0.316119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.815182"
                                 y3="0.071363"
                                 z3="-0.497741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.430399"
                                 y3="-1.550487"
                                 z3="1.386465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.83859"
                                 y3="-1.245319"
                                 z3="1.479549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.618487"
                                 y3="-2.563982"
                                 z3="0.788433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.334342"
                                 y3="1.304074"
                                 z3="0.295778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.25422"
                                 y3="0.747766"
                                 z3="-2.68454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.309901"
                                 y3="0.166994"
                                 z3="-2.654495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.370292"
                                 y3="3.570691"
                                 z3="-0.995449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.333033"
                                 y3="2.743968"
                                 z3="-1.713805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.832597"
                                 y3="1.122599"
                                 z3="-1.14988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.468534"
                                 y3="2.476781"
                                 z3="-1.874862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.288432"
                                 y3="3.62242"
                                 z3="-0.93968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.701456"
                                 y3="3.49862"
                                 z3="0.79434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.434177"
                                 y3="1.452067"
                                 z3="1.429712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.739176"
                                 y3="0.908395"
                                 z3="1.528932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.831542"
                                 y3="-0.552588"
                                 z3="-0.216312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.542561"
                                 y3="-0.929523"
                                 z3="1.507622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.388478"
                                 y3="1.746869"
                                 z3="-0.853958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.496299"
                                 y3="2.822788"
                                 z3="-1.810089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.67211"
                                 y3="-1.214635"
                                 z3="0.125807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.919739"
                                 y3="-2.188023"
                                 z3="2.110743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.201311"
                                 y3="-0.995297"
                                 z3="-0.495451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.18991"
                                 y3="-2.315286"
                                 z3="3.253362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.585781"
                                 y3="-1.502671"
                                 z3="2.540807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.273878"
                                 y3="-4.006511"
                                 z3="2.151155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.554901"
                                 y3="-3.077502"
                                 z3="1.413222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.209231"
                                 y3="-4.066285"
                                 z3="0.828361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.554775"
                                 y3="-2.457248"
                                 z3="0.302657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a13 a52" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 8 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.22179999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2719763 0.0904178 0.0762265</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= 319 319 320 321 321 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 20006 LenP2D= 60307.</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= 338 RedAO= T EigKep= 1.77D-03 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 317 318 319 320 320 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.83740580595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.64045879730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.196947008651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.25732162976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.616862832459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.32919018116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071868551404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.46218027050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132990089340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47132797111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009147700606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47250347210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001175500992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47273176401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228291912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47276888477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037120758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47270822279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060661978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271198863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003765836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47270903688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002951756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271517062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006133750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271531555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271532296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271532345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271532346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.47271532360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</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">-1436.47271532</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.430732993879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.350040760738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.487658431456e+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=      365444 IEndB=      365444 NGot=   402653184 MDV=   402418963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418963 LenY=   402304278</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">4.04534734e+00 -1.66180697e+00 1.52656926e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046337 -0.009957830 -0.001901883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009694203 -0.042730938 0.054238670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052877994 0.003710541 -0.018055811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029128421 -0.045910516 0.028615960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037411954 0.057095204 -0.035442143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003666062 -0.012519705 0.006927292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004877198 -0.011402460 0.012168122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104289 -0.002057030 0.007619092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615465 -0.004854169 0.006174496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012324762 0.001184136 0.007952743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001282992 0.001996197 -0.009168118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367938 -0.001615530 -0.020231993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008070350 0.013239158 -0.010537604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003582685 0.004592449 0.010989349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008397234 -0.005179929 -0.006952274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014316701 -0.007381473 -0.012509409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015787603 0.003663119 0.006076572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003307773 0.003010878 -0.005643656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026491669 0.002911475 -0.014587436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005929002 0.009270914 0.003932209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001380863 0.046647927 -0.049590101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745485 0.005615348 0.009924959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011437173 0.035260019 -0.020919007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001893203 -0.009246100 -0.005745509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008997779 0.002021879 -0.011820660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039867532 -0.051772513 0.024784853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004924265 -0.003223192 0.006021055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008447808 0.009713480 0.000069087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100972 -0.013759683 -0.006916553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008025491 0.006993541 -0.012751018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006489209 0.002868221 0.010123444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002350947 0.007623803 0.014005492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591907 0.004188245 0.001737701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003618920 0.002895055 -0.002665900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005319290 0.005348667 0.007960624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866692 0.000596464 0.000640065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403299 -0.002751630 -0.004523429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652578 -0.005121623 -0.002041769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436299 0.002432138 -0.004517556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002102467 -0.003171538 -0.005725417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796201 0.000502823 0.007066161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165582 -0.001448255 -0.000797188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011694991 -0.009699762 -0.001036510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912339 0.010158897 -0.008257662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010397832 0.005013922 0.003129021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004571476 -0.005430303 0.002809194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005245211 -0.001459943 0.014174593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007486465 -0.010457187 0.005645144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005809106 0.006771265 -0.000945342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006540112 -0.003423788 0.004538022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005337440 0.006684093 -0.000968902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206113 -0.001757905 0.008977044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006286607 0.004323143 0.007951887</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057095204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015162801</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">-1436.50886208120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889121207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029130866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889049015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000721919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889140991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000919760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889143921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889144948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889145089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889145091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50889145094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1436.50889145</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">1.429944278483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.216787683619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.421666714794e+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=      365444 IEndB=      365444 NGot=   402653184 MDV=   402418963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418963 LenY=   402304278</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="338">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-18.772774 -18.731051 -18.730441 -18.728559 -18.701464 -14.060224 -14.037205 -14.031881 -14.028439 -14.024512 -14.010242 -13.981209 -13.965056 -10.057536 -9.999463 -9.998942 -9.993622 -9.990263 -9.978775 -9.961445 -9.959180 -9.951593 -9.938314 -9.937117 -9.909952 -9.905704 -9.903775 -9.901269 -9.895632 -0.964853 -0.950207 -0.944039 -0.942491 -0.929024 -0.870617 -0.870271 -0.850194 -0.846803 -0.845689 -0.830056 -0.812088 -0.786420 -0.733829 -0.715679 -0.710535 -0.686669 -0.676578 -0.620736 -0.612880 -0.603986 -0.586683 -0.574382 -0.565236 -0.550201 -0.543504 -0.534415 -0.514785 -0.503258 -0.496195 -0.489326 -0.482779 -0.471308 -0.464639 -0.460917 -0.459054 -0.447630 -0.442062 -0.437386 -0.431983 -0.427053 -0.415992 -0.403992 -0.399977 -0.391418 -0.388380 -0.384476 -0.375896 -0.374694 -0.366565 -0.360265 -0.356293 -0.355822 -0.352007 -0.338153 -0.337870 -0.334893 -0.326820 -0.324217 -0.319156 -0.311156 -0.304766 -0.299186 -0.282391 -0.269443 -0.262445 -0.237990 -0.235314 -0.233170 -0.222324 -0.217272 -0.209758 -0.203084 -0.200525 -0.196779 -0.195483 -0.183408 -0.182462 -0.178440 -0.046714 -0.036240 -0.034237 -0.026733 -0.020369 -0.006397 0.012215 0.041024 0.050455 0.059212 0.064056 0.066589 0.075062 0.089509 0.093612 0.095871 0.104132 0.109157 0.111898 0.120173 0.122040 0.124990 0.130490 0.131573 0.132344 0.136883 0.141760 0.145686 0.151782 0.154496 0.159467 0.163756 0.167668 0.169416 0.178100 0.180491 0.184263 0.191085 0.196145 0.200012 0.203545 0.210078 0.212651 0.222871 0.227466 0.236574 0.240284 0.244389 0.248676 0.251327 0.258863 0.266205 0.271726 0.272888 0.277004 0.281468 0.289016 0.290847 0.302560 0.309949 0.311892 0.314796 0.321728 0.324262 0.330263 0.335429 0.336353 0.339265 0.346752 0.352123 0.362992 0.365519 0.368082 0.372397 0.375003 0.380869 0.383455 0.389223 0.391338 0.399781 0.402373 0.407181 0.414718 0.416454 0.419415 0.424475 0.427084 0.429144 0.435085 0.439287 0.447429 0.449822 0.454846 0.457805 0.464142 0.464744 0.470971 0.480461 0.483557 0.486110 0.501470 0.509006 0.513587 0.521716 0.529518 0.534567 0.545211 0.548982 0.557752 0.571388 0.576876 0.579778 0.592077 0.604028 0.616458 0.621192 0.643536 0.647881 0.651414 0.666672 0.675677 0.685107 0.696127 0.705285 0.713253 0.715135 0.718670 0.736517 0.740718 0.756245 0.762695 0.779415 0.787542 0.794410 0.809852 0.827083 0.838211 0.845037 0.847082 0.860643 0.866956 0.871333 0.873502 0.888268 0.892715 0.898988 0.908587 0.916754 0.918714 0.924197 0.931545 0.936493 0.949097 0.957789 0.958549 0.977426 0.985086 0.999502 1.004994 1.007450 1.031334 1.037945 1.045509 1.059259 1.066263 1.074859 1.106826 1.116584 1.118484 1.122884 1.138405 1.142184 1.156667 1.172310 1.186759 1.202122 1.207264 1.235625 1.248353 1.285733 1.297742 1.325872 1.350192 1.358203 1.371236 1.372424 1.395487 1.402973 1.439646 1.446661 1.462170 1.480738 1.502663 1.520311 1.537499 1.601552 1.688944 1.731641 1.805106 1.815993 1.877216 22.327925 22.337982 22.395335 22.440696 22.452675 22.496181 22.516573 22.539182 22.561632 22.603036 22.612005 22.631587 22.657298 22.670485 22.716097 22.727638 31.393375 31.476347 31.481892 31.486788 31.502254 31.506570 31.520278 31.574524 41.543375 41.580756 41.598360 41.607610 41.615950</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">29.116445 29.117328 29.117398 29.117193 29.117603 22.046617 22.044405 22.044717 22.044871 22.045168 22.045956 22.049281 22.045285 15.961976 15.957473 15.956877 15.958812 15.960151 15.958285 15.957836 15.959116 15.957487 15.960497 15.955041 15.954885 15.955271 15.954704 15.956192 15.954231 2.327452 2.277351 2.379938 2.092188 2.356943 2.757687 2.109779 2.074943 2.010681 2.157045 1.991221 1.743867 2.043632 1.670655 1.671112 1.624359 1.675416 1.688487 1.662620 1.683612 1.684721 1.566663 1.719798 1.764781 1.357511 1.567060 1.430115 1.453685 1.567210 1.461339 1.446689 1.486519 1.498706 1.347238 1.254803 1.599454 1.386164 1.425866 1.402225 1.469998 1.522947 1.421908 1.297160 1.580813 1.601456 1.562132 1.401378 1.458672 1.525279 1.471833 1.375307 1.427867 1.517345 1.741401 1.752249 1.784867 1.857333 1.720397 2.259182 1.355764 1.509106 1.428062 1.403737 1.612679 1.937659 1.714638 1.762572 1.634304 2.073578 2.186802 2.208443 2.305928 2.335722 2.261892 1.845651 1.995250 1.739251 2.309695 1.911238 1.723453 1.951427 1.688367 2.161233 2.281663 1.967286 1.323212 1.304505 1.487419 1.295589 1.952782 1.376795 1.466040 1.159471 1.330815 1.996796 1.445758 1.662240 1.541540 1.651072 1.608011 1.609122 1.519847 1.720297 1.533909 1.481565 1.475851 1.840713 1.544012 1.530654 1.573615 1.658873 1.507366 1.688989 1.613708 1.833346 1.774596 1.903259 1.809079 1.798282 1.499256 1.705511 1.769448 1.749103 1.533097 1.655035 1.950330 1.723089 1.349776 1.554152 1.527328 1.641130 1.456896 1.794985 1.667283 1.422922 1.573306 1.555739 1.819803 1.658804 1.448227 1.773722 1.679094 1.659331 1.530994 1.914604 1.642107 2.016696 1.783463 1.962665 1.900981 1.984862 2.029138 1.974170 1.876913 1.865726 2.160131 1.848539 2.181845 2.122751 2.317285 2.089913 2.305980 2.194523 2.412013 2.322743 2.414332 2.253609 2.112424 2.363745 2.270060 2.429533 2.443028 2.060207 2.317012 2.189842 2.312353 2.368688 2.629834 2.706614 2.224433 2.346289 2.669186 2.115259 2.079771 2.149950 2.287243 2.689217 2.246207 2.346960 2.464720 2.355133 2.254541 2.081683 2.088592 2.438464 2.174298 2.371636 2.253425 2.228702 2.353467 2.209390 2.351155 2.337528 2.158853 2.302457 2.282885 2.318552 2.570982 2.479074 2.557772 2.651170 2.611394 2.620957 2.664103 2.733235 2.760368 2.733144 2.800746 2.807263 2.796533 2.914446 2.772340 2.730050 2.918697 2.959397 2.766487 2.875230 2.851257 2.999134 2.738338 2.896925 2.925631 2.784948 2.963798 2.872445 2.838568 2.910357 2.914264 2.774568 2.831277 2.872335 3.052952 2.881674 2.839763 3.018775 2.859571 2.708993 2.708976 3.093728 2.791181 2.795721 2.778362 2.777463 3.042198 2.976563 3.020274 2.869212 3.133929 3.029268 3.107648 2.921298 2.998457 2.917185 3.050778 3.639318 3.167477 3.358847 3.428525 3.489493 3.364963 3.588514 3.699155 3.538881 3.769024 3.718671 5.035823 5.196752 5.258325 5.240030 5.170167 57.398864 57.403971 57.406073 57.408016 57.399107 57.403595 57.408510 57.397003 57.391026 57.399049 57.405801 57.389349 57.387427 57.381045 57.393791 57.394248 80.071877 80.070916 80.072231 80.072439 80.073973 80.074224 80.073664 80.071638 105.848327 105.842155 105.844344 105.841072 105.840349</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.429944278483D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT42451.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 17:32:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                            dataType="xsd:double"
                            dictRef="x:d"
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                         size="3"
                         units="nonsi:debye">4.9059417 -2.2712136 1.5102993</array>
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               </module>
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                        x3="-5.59596114"
                        y3="-1.74154434"
                        z3="2.52031997"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.56314739"
                        y3="-3.27657215"
                        z3="1.50570123"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.36593452"
                        y3="-3.07181101"
                        z3="0.66923429"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.24147971"
                        y3="1.64997185"
                        z3="-0.75349979"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.13888288"
                        y3="0.40241226"
                        z3="-1.70755215"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.67774005"
                        y3="0.40582878"
                        z3="-1.78181491"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44107247"
                        y3="2.48670179"
                        z3="-1.14398823"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32028749"
                        y3="1.77497983"
                        z3="-0.39126286"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5698746"
                        y3="1.90922609"
                        z3="-1.61959356"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.31941137"
                        y3="2.9334963"
                        z3="-0.07282551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.92874108"
                        y3="2.38865789"
                        z3="0.2490528"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.6278513"
                        y3="0.93302084"
                        z3="0.87373593"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.86430423"
                        y3="-0.6101994"
                        z3="-1.11605871"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.07007198"
                        y3="-0.5260837"
                        z3="0.59154665"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.73503109"
                        y3="-1.01124975"
                        z3="0.31611937"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.81518203"
                        y3="0.07136312"
                        z3="-0.4977407"/>
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                        id="a27"
                        x3="-3.43039899"
                        y3="-1.5504869"
                        z3="1.38646457"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.83859009"
                        y3="-1.2453187"
                        z3="1.47954886"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.61848656"
                        y3="-2.56398233"
                        z3="0.78843337"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.33434209"
                        y3="1.30407449"
                        z3="0.2957783"/>
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                        id="a31"
                        x3="0.25422036"
                        y3="0.74776568"
                        z3="-2.68453984"/>
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                        id="a32"
                        x3="-3.30990122"
                        y3="0.16699407"
                        z3="-2.65449524"/>
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                        id="a33"
                        x3="-1.37029225"
                        y3="3.57069061"
                        z3="-0.99544904"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.33303313"
                        y3="2.74396796"
                        z3="-1.7138052"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.83259682"
                        y3="1.12259902"
                        z3="-1.14987972"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.46853404"
                        y3="2.47678126"
                        z3="-1.87486174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.28843236"
                        y3="3.62241951"
                        z3="-0.93968045"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.70145642"
                        y3="3.49861967"
                        z3="0.79433992"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.43417675"
                        y3="1.45206688"
                        z3="1.42971186"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.73917612"
                        y3="0.90839498"
                        z3="1.52893153"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.83154237"
                        y3="-0.55258776"
                        z3="-0.21631222"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.54256062"
                        y3="-0.92952316"
                        z3="1.5076223"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.38847828"
                        y3="1.74686901"
                        z3="-0.85395818"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.49629897"
                        y3="2.82278819"
                        z3="-1.81008883"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.67210997"
                        y3="-1.21463496"
                        z3="0.12580673"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.9197387"
                        y3="-2.18802325"
                        z3="2.11074321"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.20131109"
                        y3="-0.99529678"
                        z3="-0.49545121"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.18991038"
                        y3="-2.3152862"
                        z3="3.25336205"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.5857813"
                        y3="-1.50267143"
                        z3="2.5408074"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.27387813"
                        y3="-4.00651097"
                        z3="2.15115503"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.55490115"
                        y3="-3.07750182"
                        z3="1.41322189"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.20923057"
                        y3="-4.0662846"
                        z3="0.82836055"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.55477505"
                        y3="-2.45724773"
                        z3="0.30265669"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.22179999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198447</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N8O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.41442"
                        y3="-0.28711"
                        z3="-1.94977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.63367"
                        y3="1.90216"
                        z3="1.38641"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.10964"
                        y3="-0.4348"
                        z3="-1.46744"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.43856"
                        y3="-1.4983"
                        z3="-0.26707"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.33786"
                        y3="0.79809"
                        z3="-1.3986"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.02073"
                        y3="2.40156"
                        z3="-0.80263"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.38778"
                        y3="-0.20915"
                        z3="-0.59106"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.58284"
                        y3="2.38149"
                        z3="-0.88753"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.49474"
                        y3="-0.48289"
                        z3="0.5738"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.92219"
                        y3="-1.38093"
                        z3="0.21921"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.59596"
                        y3="-1.74154"
                        z3="2.52032"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.56315"
                        y3="-3.27657"
                        z3="1.5057"/>
                  <atom elementType="N"
                        id="a13"
                        x3="2.36594"
                        y3="-3.07181"
                        z3="0.66923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.24148"
                        y3="1.64997"
                        z3="-0.7535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.13888"
                        y3="0.40241"
                        z3="-1.70755"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.67774"
                        y3="0.40583"
                        z3="-1.78182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44107"
                        y3="2.4867"
                        z3="-1.14399"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32029"
                        y3="1.77498"
                        z3="-0.39126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.56988"
                        y3="1.90923"
                        z3="-1.61959"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.31941"
                        y3="2.9335"
                        z3="-0.07283"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.92874"
                        y3="2.38866"
                        z3="0.24905"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.62785"
                        y3="0.93302"
                        z3="0.87374"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.8643"
                        y3="-0.6102"
                        z3="-1.11606"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.07007"
                        y3="-0.52608"
                        z3="0.59155"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.73503"
                        y3="-1.01125"
                        z3="0.31612"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.81518"
                        y3="0.07136"
                        z3="-0.49774"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.4304"
                        y3="-1.55049"
                        z3="1.38647"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.83859"
                        y3="-1.24532"
                        z3="1.47955"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.61849"
                        y3="-2.56398"
                        z3="0.78843"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.33434"
                        y3="1.30407"
                        z3="0.29578"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.25422"
                        y3="0.74777"
                        z3="-2.68454"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3099"
                        y3="0.16699"
                        z3="-2.6545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.37029"
                        y3="3.57069"
                        z3="-0.99545"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.33303"
                        y3="2.74397"
                        z3="-1.71381"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.8326"
                        y3="1.1226"
                        z3="-1.14988"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.46853"
                        y3="2.47678"
                        z3="-1.87486"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.28843"
                        y3="3.62242"
                        z3="-0.93968"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.70146"
                        y3="3.49862"
                        z3="0.79434"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.43418"
                        y3="1.45207"
                        z3="1.42971"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.73918"
                        y3="0.9084"
                        z3="1.52893"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.83154"
                        y3="-0.55259"
                        z3="-0.21631"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.54256"
                        y3="-0.92952"
                        z3="1.50762"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.38848"
                        y3="1.74687"
                        z3="-0.85396"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.4963"
                        y3="2.82279"
                        z3="-1.81009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.67211"
                        y3="-1.21464"
                        z3="0.12581"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.91974"
                        y3="-2.18802"
                        z3="2.11074"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.20131"
                        y3="-0.9953"
                        z3="-0.49545"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.18991"
                        y3="-2.31529"
                        z3="3.25336"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.58578"
                        y3="-1.50267"
                        z3="2.54081"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.27388"
                        y3="-4.00651"
                        z3="2.15116"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.5549"
                        y3="-3.0775"
                        z3="1.41322"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.20923"
                        y3="-4.06628"
                        z3="0.82836"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.55478"
                        y3="-2.45725"
                        z3="0.30266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a49" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C 16 H 24 N 8 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.22179999999975</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/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/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-15640.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=000198447-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198447</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000227 0.000079 0.078724 0.023782</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">-2.298250e-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">2928.6678433293</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N8O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.645766"
                                 y3="-0.544443"
                                 z3="-1.754954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.55599"
                                 y3="-0.950123"
                                 z3="2.091862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.868786"
                                 y3="-0.038023"
                                 z3="-1.500149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.151869"
                                 y3="1.356133"
                                 z3="-0.812447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.495007"
                                 y3="-1.474256"
                                 z3="-0.662439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.950523"
                                 y3="-2.365892"
                                 z3="0.346584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.59762"
                                 y3="-0.127363"
                                 z3="-0.427327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.502936"
                                 y3="-2.168038"
                                 z3="0.108228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.704913"
                                 y3="0.518006"
                                 z3="0.579621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.641243"
                                 y3="1.623046"
                                 z3="-0.439714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.858236"
                                 y3="2.481691"
                                 z3="1.805934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.18578"
                                 y3="3.914724"
                                 z3="-0.106497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.995527"
                                 y3="3.268205"
                                 z3="-0.701599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.352018"
                                 y3="-1.726155"
                                 z3="0.112909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.330524"
                                 y3="-1.002952"
                                 z3="-1.284827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.865656"
                                 y3="-1.158012"
                                 z3="-1.265323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.505713"
                                 y3="-2.705272"
                                 z3="0.15691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.212863"
                                 y3="-1.468119"
                                 z3="0.340602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.670418"
                                 y3="-2.440747"
                                 z3="-0.481341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.283096"
                                 y3="-2.425225"
                                 z3="1.155953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.866884"
                                 y3="-1.861607"
                                 z3="1.26128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.484565"
                                 y3="-0.152633"
                                 z3="1.114803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.619076"
                                 y3="0.211579"
                                 z3="-1.215528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.839806"
                                 y3="1.064874"
                                 z3="0.222807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.98265"
                                 y3="1.015503"
                                 z3="0.028844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.005644"
                                 y3="-0.408292"
                                 z3="-0.175485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.696855"
                                 y3="1.926991"
                                 z3="0.789801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.084293"
                                 y3="1.624614"
                                 z3="1.051293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.276193"
                                 y3="2.920035"
                                 z3="-0.419364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.453896"
                                 y3="-0.969682"
                                 z3="0.917037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.071788"
                                 y3="-1.71381"
                                 z3="-2.033914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.519213"
                                 y3="-1.345444"
                                 z3="-2.13479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.371604"
                                 y3="-3.61699"
                                 z3="0.750956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.272665"
                                 y3="-3.049776"
                                 z3="-0.341555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.681052"
                                 y3="-1.226613"
                                 z3="-0.606918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.537705"
                                 y3="-3.104802"
                                 z3="-0.439966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.282787"
                                 y3="-3.419237"
                                 z3="0.667126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.70555"
                                 y3="-2.546553"
                                 z3="2.167938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.324809"
                                 y3="-0.345319"
                                 z3="1.811612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.602597"
                                 y3="0.10764"
                                 z3="1.726376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.59032"
                                 y3="0.779466"
                                 z3="-0.544295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.297693"
                                 y3="1.843115"
                                 z3="0.863028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.271289"
                                 y3="-1.542626"
                                 z3="-0.159017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.432446"
                                 y3="-2.964951"
                                 z3="-0.53466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.935066"
                                 y3="1.168077"
                                 z3="-0.265559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.216176"
                                 y3="2.83637"
                                 z3="1.155563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.936403"
                                 y3="0.935229"
                                 z3="-0.897124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.478256"
                                 y3="3.332273"
                                 z3="2.210326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.83253"
                                 y3="2.227935"
                                 z3="1.959502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.861801"
                                 y3="4.83594"
                                 z3="0.175455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.186305"
                                 y3="3.742437"
                                 z3="-0.138493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.783861"
                                 y3="4.226584"
                                 z3="-0.976488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.217153"
                                 y3="2.518267"
                                 z3="-0.743735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a49" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a13 a52" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 24 N 8 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.22179999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2719763 0.0904178 0.0762265</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= 24753 NPrTT= 126934 LenC2= 20006 LenP2D= 60307.</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= 338 RedAO= T EigKep= 1.77D-03 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 317 318 319 319 320 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.86859372585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.52139823225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.347195493597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.25930776150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.737909529249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.27285419773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013546436226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.46507988298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192225685256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50342951585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038349632870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50799028158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004560765727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50862432585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000634044266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50876199156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137665712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50878772324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025731679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902198582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234262582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902734586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005360042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902367410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003671762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902828329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004609195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902843760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902844023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902844049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902844050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.50902844054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1436.50902844</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.429943607163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.216786928299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.421666449367e+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=      366004 IEndB=      366004 NGot=   939524096 MDV=   939289315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289315 LenY=   939174630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523224 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= 680000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 4.39D+02 8.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.09D+02 3.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 7.12D-01 7.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 4.33D-04 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 7.89D-08 2.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.18D-11 2.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.17D-15 3.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.17D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 769 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 253.41 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">324.437 10.791 265.750 0.486 28.719 170.042</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">507.655 20.107 497.920 -3.733 106.756 328.811</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">PT11275.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 18:28:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.77278 -18.73106 -18.73045 -18.72858 -18.70146 -14.06023 -14.03721 -14.03188 -14.02844 -14.02451 -14.01024 -13.98121 -13.96506 -10.05753 -9.99947 -9.99896 -9.99362 -9.99027 -9.97878 -9.96145 -9.95917 -9.95160 -9.93831 -9.93712 -9.90997 -9.90570 -9.90379 -9.90126 -9.89563 -0.96486 -0.95021 -0.94404 -0.94249 -0.92902 -0.87062 -0.87027 -0.85019 -0.84680 -0.84569 -0.83005 -0.81208 -0.78642 -0.73384 -0.71568 -0.71053 -0.68667 -0.67658 -0.62073 -0.61289 -0.60399 -0.58668 -0.57438 -0.56524 -0.55020 -0.54350 -0.53441 -0.51478 -0.50326 -0.49620 -0.48933 -0.48278 -0.47131 -0.46464 -0.46092 -0.45906 -0.44763 -0.44206 -0.43739 -0.43198 -0.42705 -0.41599 -0.40399 -0.39998 -0.39142 -0.38838 -0.38448 -0.37590 -0.37469 -0.36657 -0.36026 -0.35630 -0.35582 -0.35201 -0.33815 -0.33787 -0.33489 -0.32683 -0.32422 -0.31915 -0.31116 -0.30476 -0.29918 -0.28239 -0.26945 -0.26245 -0.23800 -0.23532 -0.23317 -0.22233 -0.21728 -0.20976 -0.20309 -0.20053 -0.19678 -0.19548 -0.18341 -0.18246 -0.17844</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.04671 -0.03624 -0.03424 -0.02674 -0.02037 -0.00639 0.01222 0.04103 0.05046 0.05922 0.06406 0.06659 0.07506 0.08953 0.09361 0.09587 0.10414 0.10912 0.11190 0.12017 0.12202 0.12498 0.13049 0.13156 0.13234 0.13688 0.14174 0.14568 0.15178 0.15449 0.15947 0.16377 0.16766 0.16944 0.17810 0.18049 0.18425 0.19108 0.19613 0.20001 0.20356 0.21005 0.21267 0.22287 0.22745 0.23657 0.24029 0.24438 0.24862 0.25128 0.25885 0.26621 0.27175 0.27288 0.27701 0.28145 0.28904 0.29085 0.30253 0.30995 0.31186 0.31481 0.32174 0.32424 0.33028 0.33545 0.33637 0.33927 0.34675 0.35212 0.36297 0.36549 0.36808 0.37240 0.37500 0.38088 0.38345 0.38921 0.39132 0.39979 0.40237 0.40718 0.41475 0.41643 0.41942 0.42443 0.42708 0.42915 0.43510 0.43927 0.44743 0.44982 0.45484 0.45777 0.46414 0.46478 0.47095 0.48044 0.48356 0.48610 0.50149 0.50900 0.51358 0.52173 0.52956 0.53457 0.54519 0.54899 0.55775 0.57139 0.57686 0.57982 0.59206 0.60401 0.61641 0.62119 0.64353 0.64788 0.65142 0.66667 0.67569 0.68509 0.69611 0.70527 0.71325 0.71513 0.71865 0.73652 0.74073 0.75623 0.76268 0.77942 0.78753 0.79440 0.80986 0.82705 0.83823 0.84504 0.84708 0.86063 0.86696 0.87133 0.87348 0.88828 0.89272 0.89899 0.90858 0.91674 0.91871 0.92420 0.93156 0.93648 0.94910 0.95778 0.95854 0.97739 0.98507 0.99950 1.00499 1.00746 1.03134 1.03795 1.04550 1.05929 1.06628 1.07483 1.10683 1.11659 1.11846 1.12288 1.13840 1.14218 1.15665 1.17231 1.18672 1.20213 1.20724 1.23561 1.24835 1.28573 1.29774 1.32589 1.35020 1.35821 1.37121 1.37243 1.39548 1.40297 1.43964 1.44665 1.46217 1.48076 1.50265 1.52032 1.53749 1.60156 1.68891 1.73165 1.80509 1.81597 1.87721 22.32793 22.33798 22.39532 22.44069 22.45268 22.49616 22.51658 22.53919 22.56163 22.60304 22.61199 22.63158 22.65730 22.67049 22.71610 22.72762 31.39337 31.47634 31.48189 31.48679 31.50225 31.50657 31.52028 31.57452 41.54336 41.58075 41.59837 41.60760 41.61594</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.287070 -0.275981 -0.418385 -0.407679 -0.285604 -0.379495 -0.203570 -0.608281 -0.057466 -0.336045 -0.628071 -0.642599 -0.653516 -0.138886 -0.122719 -0.135261 -0.228294 -0.051544 -0.167991 -0.572837 0.240733 -0.439699 0.206436 -0.414781 -0.075399 0.051695 -0.383096 0.192093 0.425681 0.295849 0.225309 0.280582 0.245451 0.294490 0.257356 0.280213 0.205720 0.247315 0.216786 0.279038 0.210739 0.206477 0.265973 0.261688 0.351765 0.225486 0.396249 0.311277 0.333694 0.331802 0.342098 0.305778 0.426499</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N N N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.287070 -0.275981 -0.418385 -0.407679 -0.285604 -0.085006 -0.203570 -0.080620 -0.057466 0.060204 0.016899 0.031300 0.078761 0.156963 0.102589 0.145321 0.017157 0.205811 0.112221 -0.119801 0.240733 0.056126 0.206436 0.002436 0.276366 0.051695 -0.157610 0.192093 0.425681</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">-4.78281217e+00 2.92839207e+00 2.32377861e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24436996e+02 1.07908544e+01 2.65749731e+02 4.85598706e-01 2.87192510e+01 1.70041931e+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">-1.7388 -0.0004 -0.0003 0.0004 3.6187 6.9906 17.5130 28.9147 40.6020</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">17.1155 28.8960 40.5710 46.6064 56.2478 71.2586 74.4631 92.7159 102.1177 115.5777 130.3981 132.2472 140.7655 158.7181 164.7658 174.6371 183.6269 202.1932 214.0676 218.1624 222.1606 239.6327 270.3444 302.8740 309.8050 314.1576 328.5439 344.5775 367.1663 377.5261 401.8134 403.8667 407.8289 428.6115 439.9143 450.2914 452.5345 472.6184 493.8650 506.4701 515.6421 525.5605 531.8222 548.0489 552.2712 554.9145 569.6900 574.5437 602.0357 619.1029 649.1636 667.8389 672.8482 695.3952 698.7652 704.5154 726.5289 738.6449 746.1977 779.5756 784.9599 794.6075 834.7324 842.9997 861.9055 921.9185 929.0255 934.2243 941.4462 950.8197 973.9028 985.1373 995.2451 1006.4796 1014.5872 1021.4911 1025.4667 1032.7374 1041.3139 1054.2052 1063.2803 1072.1381 1091.7708 1101.9112 1124.2125 1130.8595 1155.7935 1158.7756 1167.0501 1183.4213 1187.1034 1199.1638 1199.3294 1217.4400 1242.6780 1246.4965 1257.0083 1266.5085 1274.2616 1283.7286 1301.8609 1313.8155 1321.9243 1339.6672 1344.4748 1347.6864 1348.4612 1363.0185 1369.0354 1371.4298 1404.0693 1456.7054 1462.9516 1464.1017 1469.9152 1471.5267 1478.6490 1507.1781 1512.7141 1579.9886 1596.8594 1606.5351 1621.6103 1629.5880 1634.1198 1640.2390 1669.7111 1699.7590 1715.6506 2457.5299 2617.8552 2933.9489 2959.2902 2988.0450 2989.6635 2994.3586 3003.9921 3031.1874 3043.7720 3062.6231 3082.0486 3084.6052 3131.1953 3178.6141 3183.3537 3436.7163 3539.4021 3545.1937 3563.2696 3565.5981 3597.2274 3704.7419 3705.9373</array>
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.22179999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13,21-22H,3,5,7,17-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,27,24,25,20,18,14,28,21,16,15,23,29,26,8,11,12,13,10,6,9,7,2,3,4,5,1/E:(19,20)(26,27)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,14.3,15.3,16.3,23.2,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNN2NNNNCCCC3CC3CC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s1s14;s1s7;s14;s8;s16s17;s18;s2s6s20;s18;s3s4s15;s10s22;s7;s5s7s9;s25;s9s11s27;s10s12s13;s14;s15;s16;s17;s6;s18;s19;s20;s20;s22;s22;s24;s24;s8;s8;s25;s27;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
