<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.77677"
                        y3="0.93562"
                        z3="-1.27833"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.48148"
                        y3="2.86615"
                        z3="-0.35868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.32678"
                        y3="2.78653"
                        z3="-0.4220"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.25074"
                        y3="-2.96255"
                        z3="0.55599"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.17506"
                        y3="-1.02209"
                        z3="0.30147"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.06332"
                        y3="-0.25025"
                        z3="-0.03256"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.05459"
                        y3="0.56456"
                        z3="-0.11607"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.4348"
                        y3="2.25018"
                        z3="-0.30221"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.20325"
                        y3="-1.7559"
                        z3="0.37799"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.44571"
                        y3="-0.68236"
                        z3="-0.01596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.60696"
                        y3="1.71824"
                        z3="-0.40123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.25759"
                        y3="0.25809"
                        z3="-0.15829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.39365"
                        y3="-0.44939"
                        z3="-1.2107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.06549"
                        y3="-2.1670"
                        z3="0.10248"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.66993"
                        y3="1.82168"
                        z3="-1.51328"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.09194"
                        y3="2.35754"
                        z3="0.9171"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2676"
                        y3="-3.04839"
                        z3="0.46742"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92995"
                        y3="3.87319"
                        z3="0.91137"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8509"
                        y3="-4.50447"
                        z3="0.65942"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.30089"
                        y3="-0.00643"
                        z3="0.00109"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.47735"
                        y3="0.81519"
                        z3="-0.08531"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.4715"
                        y3="-1.41777"
                        z3="0.21102"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.75448"
                        y3="0.22298"
                        z3="0.04188"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.71664"
                        y3="-1.97096"
                        z3="0.33048"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.87653"
                        y3="-1.14248"
                        z3="0.24608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.97992"
                        y3="-0.36885"
                        z3="0.92269"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.70387"
                        y3="2.28317"
                        z3="-0.75577"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.36854"
                        y3="-0.95286"
                        z3="-1.07143"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.94364"
                        y3="-0.76199"
                        z3="-2.1678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.6017"
                        y3="-2.52025"
                        z3="-0.83901"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.27579"
                        y3="-2.28652"
                        z3="0.87428"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.16492"
                        y3="2.81163"
                        z3="-1.52357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23602"
                        y3="1.60765"
                        z3="-2.50566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.15793"
                        y3="2.0903"
                        z3="1.08077"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.53452"
                        y3="1.92975"
                        z3="1.77419"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.04367"
                        y3="-2.98725"
                        z3="-0.32068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7463"
                        y3="-2.67318"
                        z3="1.39382"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.29466"
                        y3="4.31013"
                        z3="1.84997"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.88118"
                        y3="4.17656"
                        z3="0.80242"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.49501"
                        y3="4.34481"
                        z3="0.09871"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.71335"
                        y3="-5.13252"
                        z3="0.91239"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.39928"
                        y3="-4.92134"
                        z3="-0.24831"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.11977"
                        y3="-4.61493"
                        z3="1.46884"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.03838"
                        y3="1.60378"
                        z3="-0.26364"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.57402"
                        y3="-2.04381"
                        z3="0.27411"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.65505"
                        y3="0.86153"
                        z3="-0.02393"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.85408"
                        y3="-3.04893"
                        z3="0.49178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C16H22N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.19499999999977</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/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/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-8887.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=000289913.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="47">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 11 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">13 15 8 8 9 9 7 12 20 44 21 25 12 13 14 26 12 15 16 27 28 29 17 30 31 32 33 18 34 35 19 36 37 38 39 40 41 42 43 21 22 23 24 45 25 46 25 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4386 1.4371 1.2158 1.2368 1.2206 1.2201 1.3859 1.304 1.3759 1.0538 1.4519 1.4676 1.5219 1.5428 1.5371 1.1246 1.5209 1.5418 1.5433 1.1227 1.106 1.1028 1.5346 1.1074 1.1107 1.1069 1.104 1.5243 1.1111 1.1083 1.5267 1.1078 1.1082 1.0977 1.0972 1.0964 1.0965 1.0962 1.0963 1.4376 1.437 1.4135 1.3677 1.0961 1.386 1.1059 1.4279 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">13 7 6 6 20 2 2 3 4 4 5 12 12 12 13 13 14 12 12 12 15 15 16 6 6 10 1 1 1 10 10 28 10 10 10 17 17 30 1 1 1 11 11 32 11 11 11 18 18 34 14 14 14 19 19 36 16 16 16 38 38 39 17 17 17 41 41 42 7 7 21 8 8 20 20 20 24 21 21 25 22 22 25 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">15 12 20 44 44 3 21 21 5 25 25 13 14 26 14 26 26 15 16 27 16 27 27 10 11 11 10 28 29 28 29 29 17 30 31 30 31 31 11 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 22 22 20 23 23 24 45 45 25 46 46 25 47 47 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">113.3375 120.2487 118.7874 121.138 120.0744 123.1649 118.8452 117.9898 124.9375 117.4816 117.5808 108.2961 114.2632 106.0589 110.9466 108.203 108.8105 109.7544 109.4769 110.4112 111.8183 107.04 108.3062 117.7138 126.8722 115.3946 110.2069 102.0888 109.9232 112.0446 112.243 109.8717 112.2896 110.2548 109.4725 110.3063 109.2622 104.992 111.8199 102.0356 109.2756 112.0256 111.3675 109.9247 112.0412 109.1279 110.0389 109.9785 109.4661 106.009 111.3392 110.3587 110.0415 109.4711 109.6147 105.8667 110.933 112.141 112.069 107.0042 106.937 107.4631 111.1389 111.7777 111.7754 107.2943 107.2481 107.3554 119.9337 121.841 118.2253 123.3583 117.0012 119.6405 121.2028 118.1743 120.6229 120.3696 119.2408 120.3896 119.9789 121.5724 118.4487 120.3059 119.1115 120.5826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">15 15 15 13 13 13 12 12 7 7 6 6 44 44 2 2 3 3 4 4 5 5 13 13 14 14 26 26 12 12 12 14 14 14 26 26 26 12 12 12 13 13 13 26 26 26 15 15 16 16 27 27 12 12 12 16 16 16 27 27 27 12 12 12 15 15 15 27 27 27 10 10 10 30 30 30 31 31 31 11 11 11 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 7 7 22 22 7 7 21 21 8 8 20 20 20 20 45 45 21 21 46 46 22 22 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">13 13 13 15 15 15 7 7 12 12 20 20 20 20 21 21 21 21 25 25 25 25 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">10 28 29 11 32 33 20 44 10 11 21 22 21 22 20 23 20 23 23 24 23 24 6 11 6 11 6 11 1 28 29 1 28 29 1 28 29 17 30 31 17 30 31 17 30 31 6 10 6 10 6 10 1 32 33 1 32 33 1 32 33 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 8 23 8 23 24 45 24 45 25 46 25 46 25 47 25 47 9 24 9 24 9 23 9 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-63.0633 177.7377 61.1619 59.756 179.6505 -64.0093 179.0445 -1.1319 178.2376 -0.08 -179.8352 0.2054 0.3392 -179.6201 -179.8341 0.2538 0.2257 -179.6864 179.9713 -0.0045 -0.0241 -179.9999 130.8921 -50.5976 6.6944 -174.7954 -113.1597 65.3505 55.8771 168.8195 -66.9993 -177.9656 -65.0232 59.158 -58.6694 54.2729 178.4541 -170.8344 65.7263 -49.294 66.3965 -57.0428 -172.0631 -52.5346 -175.9738 69.0059 -134.1346 47.5141 102.7804 -75.5709 -16.3687 165.28 -49.5605 -163.4056 73.0196 72.1336 -41.7115 -165.2863 -169.4049 76.7499 -46.8249 -157.2147 80.7417 -35.1847 80.9315 -41.1121 -157.0385 -36.7739 -158.8174 85.2561 176.677 -61.5416 54.9316 -59.9126 61.8688 178.342 55.0164 176.7977 -66.7291 -179.1017 61.3156 -59.6526 -57.5454 -177.1281 61.9038 58.5416 -61.0411 177.9908 179.5609 59.7132 -60.6516 57.2657 -62.582 177.0532 -58.4462 -178.2939 61.3413 0.372 -179.7181 -179.6672 0.2427 179.7615 -0.199 -0.1985 179.8409 179.7811 -0.188 -0.1345 179.8964 0.0419 -179.9553 -179.9986 0.0042 179.9983 -0.0263 -0.033 179.9425 -179.9501 0.0742 0.0472 -179.9285</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">265</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 15456 LenP2D= 47336.</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= 294 RedAO= T EigKep= 3.07D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 13 out of a maximum of 265</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="135">0.00114 0.00251 0.00298 0.00389 0.00443 0.00466 0.00570 0.00797 0.01029 0.01134 0.01483 0.01528 0.01625 0.01715 0.01766 0.01784 0.01881 0.01936 0.02035 0.02085 0.02124 0.02237 0.03047 0.03303 0.03428 0.03576 0.03682 0.03936 0.04283 0.04421 0.04749 0.04824 0.04835 0.04893 0.05048 0.05259 0.05457 0.05495 0.05500 0.05554 0.05607 0.05913 0.06270 0.06591 0.08231 0.08328 0.08530 0.09604 0.09763 0.09848 0.10748 0.11616 0.11764 0.12081 0.12219 0.12362 0.12780 0.14756 0.15018 0.15944 0.15976 0.15997 0.16000 0.16000 0.16005 0.16022 0.16054 0.16073 0.17336 0.18540 0.20474 0.20689 0.21742 0.21965 0.22347 0.22450 0.22541 0.23701 0.24551 0.24877 0.24987 0.25001 0.25008 0.25060 0.25258 0.26803 0.27777 0.28225 0.28846 0.28924 0.29062 0.29718 0.29914 0.30065 0.30223 0.31143 0.31462 0.31503 0.32507 0.32570 0.32786 0.32809 0.32868 0.32899 0.32995 0.33098 0.33156 0.33297 0.33535 0.33847 0.33944 0.34003 0.34075 0.34083 0.34098 0.34158 0.34439 0.36357 0.36800 0.38384 0.38644 0.39051 0.40003 0.40590 0.43027 0.46734 0.48125 0.49501 0.50115 0.61960 0.68699 0.84351 0.94576 0.95236 0.97922</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01932693D-07.</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">0.00115185 0.00000062</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">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 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 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</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">0.000121 0.000014 0.004376 0.001152</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">-1.700601e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 11 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">13 15 8 8 9 9 7 12 20 44 21 25 12 13 14 26 12 15 16 27 28 29 17 30 31 32 33 18 34 35 19 36 37 38 39 40 41 42 43 21 22 23 24 45 25 46 25 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.467 1.4634 1.2867 1.3191 1.2948 1.2926 1.3962 1.3217 1.3735 1.0398 1.4602 1.473 1.5268 1.5579 1.5471 1.1126 1.528 1.5568 1.5642 1.1096 1.1003 1.1133 1.5473 1.1087 1.1063 1.102 1.1121 1.5435 1.1066 1.1075 1.5441 1.108 1.1095 1.1047 1.1062 1.1053 1.1051 1.1063 1.1061 1.4474 1.4354 1.4125 1.3909 1.0912 1.3987 1.0929 1.4251 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">13 7 6 6 20 2 2 3 4 4 5 12 12 12 13 13 14 12 12 12 15 15 16 6 6 10 1 1 1 10 10 28 10 10 10 17 17 30 1 1 1 11 11 32 11 11 11 18 18 34 14 14 14 19 19 36 16 16 16 38 38 39 17 17 17 41 41 42 7 7 21 8 8 20 20 20 24 21 21 25 22 22 25 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">15 12 20 44 44 3 21 21 5 25 25 13 14 26 14 26 26 15 16 27 16 27 27 10 11 11 10 28 29 28 29 29 17 30 31 30 31 31 11 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 22 22 20 23 23 24 45 45 25 46 46 25 47 47 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">110.6104 117.8124 119.7879 125.0224 115.1545 121.8665 119.5923 118.5412 124.1253 117.5944 118.2804 109.0279 114.2975 106.5778 112.1641 105.8688 108.4124 108.8615 111.0575 111.0435 111.9098 106.0151 107.8514 116.9909 126.4251 116.568 111.6986 105.1467 110.1667 110.8961 109.5873 109.2518 113.9122 109.4654 108.3639 109.9028 109.1363 105.7257 111.6885 105.6064 109.8405 110.8072 109.8148 108.9798 112.6922 108.459 109.3212 110.0977 109.1233 106.9829 112.0126 110.4829 109.3638 108.917 109.4731 106.4312 110.5957 111.178 111.8848 107.7477 107.2933 107.957 111.4155 110.9978 111.0242 107.7597 107.8315 107.6456 121.5408 120.8924 117.5668 122.1962 116.7353 121.0685 121.2458 117.2217 121.5325 119.096 119.9752 120.9287 119.6109 121.5037 118.8855 119.1662 119.422 121.4119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">15 15 15 13 13 13 12 12 7 7 6 6 44 44 2 2 3 3 4 4 5 5 13 13 14 14 26 26 12 12 12 14 14 14 26 26 26 12 12 12 13 13 13 26 26 26 15 15 16 16 27 27 12 12 12 16 16 16 27 27 27 12 12 12 15 15 15 27 27 27 10 10 10 30 30 30 31 31 31 11 11 11 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 7 7 22 22 7 7 21 21 8 8 20 20 20 20 45 45 21 21 46 46 22 22 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">13 13 13 15 15 15 7 7 12 12 20 20 20 20 21 21 21 21 25 25 25 25 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">10 28 29 11 32 33 20 44 10 11 21 22 21 22 20 23 20 23 23 24 23 24 6 11 6 11 6 11 1 28 29 1 28 29 1 28 29 17 30 31 17 30 31 17 30 31 6 10 6 10 6 10 1 32 33 1 32 33 1 32 33 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 8 23 8 23 24 45 24 45 25 46 25 46 25 47 25 47 9 24 9 24 9 23 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-62.4461 177.1955 59.5943 62.8059 -176.6625 -59.2896 177.8297 -4.4381 176.7485 -1.7405 178.5172 -1.5405 0.5689 -179.4889 179.6398 -0.3408 -0.3767 179.6427 179.9321 -0.0468 -0.0743 179.9469 134.132 -47.2273 7.7228 -173.6365 -112.0114 66.6293 52.9053 169.8376 -69.4677 -179.4709 -62.5386 58.1561 -61.4127 55.5196 176.2142 -173.2303 63.2875 -51.5605 62.0078 -61.4743 -176.3223 -54.5301 -178.0122 67.1397 -134.044 47.4614 102.3093 -76.1853 -17.6965 163.8089 -53.5221 -170.9647 68.5881 69.6156 -47.8269 -168.2741 -173.0489 69.5086 -50.9386 -162.1011 75.7425 -40.5748 76.0125 -46.1439 -162.4612 -40.2152 -162.3716 81.3111 172.7335 -65.6448 51.185 -64.022 57.5997 174.4294 51.4922 173.114 -70.0563 -179.6072 60.7351 -60.0579 -58.3791 -178.0368 61.1702 58.7543 -60.9034 178.3035 179.2164 59.1178 -60.5762 56.6998 -63.3988 176.9072 -59.2979 -179.3965 60.9096 -0.1233 179.8564 179.9326 -0.0877 -179.9213 0.1125 0.0231 -179.9431 -179.937 0.0203 0.0821 -179.9605 0.045 -179.9809 -179.9903 -0.0162 -179.9898 -0.0114 0.0532 -179.9683 179.9261 -0.0522 -0.0486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.776772"
                                 y3="0.935623"
                                 z3="-1.278333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.481484"
                                 y3="2.866152"
                                 z3="-0.358683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.326776"
                                 y3="2.786532"
                                 z3="-0.421995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.250744"
                                 y3="-2.962553"
                                 z3="0.555986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.175061"
                                 y3="-1.022088"
                                 z3="0.301467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.063315"
                                 y3="-0.250252"
                                 z3="-0.03256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.054592"
                                 y3="0.564557"
                                 z3="-0.116065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.434801"
                                 y3="2.250184"
                                 z3="-0.30221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.203252"
                                 y3="-1.755902"
                                 z3="0.377986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.445711"
                                 y3="-0.682359"
                                 z3="-0.015963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.606963"
                                 y3="1.718238"
                                 z3="-0.401227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.257589"
                                 y3="0.258087"
                                 z3="-0.158289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.39365"
                                 y3="-0.449389"
                                 z3="-1.210702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.065493"
                                 y3="-2.166999"
                                 z3="0.102476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.66993"
                                 y3="1.821681"
                                 z3="-1.513278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.091941"
                                 y3="2.357536"
                                 z3="0.917102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.267596"
                                 y3="-3.048387"
                                 z3="0.46742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.929946"
                                 y3="3.873188"
                                 z3="0.911369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.850902"
                                 y3="-4.504474"
                                 z3="0.659415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.300886"
                                 y3="-0.006427"
                                 z3="0.001088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.477348"
                                 y3="0.815194"
                                 z3="-0.085314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.471496"
                                 y3="-1.417769"
                                 z3="0.21102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.754482"
                                 y3="0.222977"
                                 z3="0.041877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.716644"
                                 y3="-1.970956"
                                 z3="0.330476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.876533"
                                 y3="-1.142483"
                                 z3="0.246081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.979923"
                                 y3="-0.368854"
                                 z3="0.922687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.703868"
                                 y3="2.283167"
                                 z3="-0.755771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.368537"
                                 y3="-0.952857"
                                 z3="-1.071434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.943639"
                                 y3="-0.761993"
                                 z3="-2.167799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.601698"
                                 y3="-2.520254"
                                 z3="-0.839014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.275791"
                                 y3="-2.286521"
                                 z3="0.874283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.164921"
                                 y3="2.811632"
                                 z3="-1.523569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.236022"
                                 y3="1.607653"
                                 z3="-2.505664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.157926"
                                 y3="2.090301"
                                 z3="1.080766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.534518"
                                 y3="1.929754"
                                 z3="1.774192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.043669"
                                 y3="-2.987248"
                                 z3="-0.320677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.746304"
                                 y3="-2.673176"
                                 z3="1.393815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.294658"
                                 y3="4.310131"
                                 z3="1.84997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.881175"
                                 y3="4.176556"
                                 z3="0.802418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.495006"
                                 y3="4.344808"
                                 z3="0.098707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.713355"
                                 y3="-5.132516"
                                 z3="0.912389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.399281"
                                 y3="-4.921339"
                                 z3="-0.24831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.119772"
                                 y3="-4.614929"
                                 z3="1.468841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.038383"
                                 y3="1.603781"
                                 z3="-0.26364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.574017"
                                 y3="-2.043814"
                                 z3="0.274114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.655054"
                                 y3="0.861534"
                                 z3="-0.02393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.854082"
                                 y3="-3.048929"
                                 z3="0.491783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H22N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="294">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="294">1.13232 0.85941 0.94427 0.88362 1.12394 0.97190 1.34422 0.33495 0.14432 0.46866 1.13259 0.85892 0.98269 0.90922 1.04072 1.25096 1.06010 0.22677 0.35422 0.34914 1.13254 0.85901 0.97182 0.91876 0.99677 1.28445 1.08568 0.20376 0.40431 0.39210 1.13259 0.85894 0.98143 0.90441 1.37797 0.92590 1.04847 0.43345 0.17125 0.35400 1.13259 0.85894 0.98172 0.90590 1.09188 1.20394 1.05554 0.26463 0.33429 0.35568 1.15979 0.83013 0.89145 0.76763 0.88572 1.11895 0.89950 -0.06261 0.20332 0.28317 1.15916 0.83100 0.82749 0.76747 0.92906 1.01007 1.15222 0.11738 0.20366 0.44101 1.15947 0.83055 0.89804 0.55843 0.96544 1.02842 0.99770 0.03642 0.18971 0.29135 1.15948 0.83053 0.90020 0.55427 1.02067 0.98044 0.98915 0.16372 0.08140 0.29102 1.17428 0.81398 0.72451 0.57572 0.87498 0.88323 0.88500 0.02003 0.03623 0.10314 1.17427 0.81398 0.72021 0.62267 0.89544 0.87366 0.87765 0.10707 0.03854 0.03210 1.17440 0.81388 0.75901 0.42773 0.88742 0.91110 0.75250 -0.03028 0.06728 0.22141 1.17439 0.81409 0.74635 0.61915 0.94442 0.73246 0.92294 0.22170 0.05966 0.14868 1.17427 0.81416 0.72216 0.64141 0.89284 0.84958 0.92451 0.10422 0.06453 0.22244 1.17438 0.81409 0.74345 0.63654 0.80769 0.87139 0.92077 0.10887 0.16006 0.16571 1.17428 0.81423 0.72447 0.62688 0.92649 0.87280 0.86520 0.19365 0.07949 0.12736 1.17427 0.81425 0.72256 0.61003 0.88233 0.86857 0.91426 0.14325 0.05379 0.18831 1.17421 0.81432 0.72503 0.68477 0.92779 0.86793 0.92832 0.22845 0.12399 0.24030 1.17422 0.81433 0.72579 0.67910 0.91972 0.87730 0.92337 0.22227 0.14333 0.22953 1.17439 0.81396 0.77200 0.31437 0.85715 0.93648 0.78109 -0.03655 -0.09418 0.16774 1.17423 0.81397 0.75310 0.36684 0.93905 0.78146 0.90012 -0.13475 -0.03088 0.23988 1.17430 0.81408 0.75048 0.54438 0.96509 0.89223 0.78834 0.06778 0.05359 0.23058 1.17435 0.81397 0.75293 0.61768 0.95412 0.94032 0.73017 0.17359 0.17460 0.18898 1.17439 0.81398 0.75692 0.57117 0.91924 0.96512 0.73068 0.07546 0.15050 0.20770 1.17430 0.81398 0.76256 0.35690 0.81498 0.92259 0.87042 -0.08893 -0.26581 0.22371 0.50610 0.24815 0.51222 0.28366 0.51631 0.23903 0.51704 0.28005 0.51222 0.28403 0.50981 0.27548 0.51427 0.25634 0.51733 0.27652 0.50993 0.25593 0.51407 0.26400 0.51670 0.27881 0.51434 0.28841 0.51297 0.25468 0.51315 0.26066 0.51491 0.26589 0.51476 0.26239 0.51463 0.26974 0.51449 0.27020 0.46025 0.18175 0.50545 0.20144 0.49277 0.18060 0.50387 0.20752</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.3912 -0.5418 0.0326</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.9615 -156.6816 -144.8594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1072 3.7949 3.2745</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.1273 7.1525 18.9748 -6.1072 3.7949 3.2745</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.1049 9.3966 5.0840 64.6280 42.7373 6.1176 -26.8489 12.0082 5.2052 -7.6118</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13028.7809 -4464.2029 -545.8315 -801.9881 474.2644 -143.7727 207.5685 225.1861 171.9657 -2780.2822 -1880.0430 -789.0248 157.6615 82.5242 -57.7485</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="4.820967"
                                 y3="1.011856"
                                 z3="-1.234304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.481415"
                                 y3="2.967345"
                                 z3="-0.161479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.208355"
                                 y3="2.831815"
                                 z3="-0.214011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.34613"
                                 y3="-2.999648"
                                 z3="0.40891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.273969"
                                 y3="-0.915362"
                                 z3="0.266541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.075884"
                                 y3="-0.325964"
                                 z3="-0.007637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.037866"
                                 y3="0.513633"
                                 z3="-0.070889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.3997"
                                 y3="2.271129"
                                 z3="-0.133616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.257005"
                                 y3="-1.712612"
                                 z3="0.298353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.477935"
                                 y3="-0.699507"
                                 z3="0.005401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.566368"
                                 y3="1.699567"
                                 z3="-0.402002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.270515"
                                 y3="0.223071"
                                 z3="-0.142913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.481292"
                                 y3="-0.412906"
                                 z3="-1.151436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.122295"
                                 y3="-2.201502"
                                 z3="0.110867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.630511"
                                 y3="1.808695"
                                 z3="-1.53308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.030747"
                                 y3="2.417918"
                                 z3="0.907552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.332992"
                                 y3="-3.112077"
                                 z3="0.425977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.917862"
                                 y3="3.954524"
                                 z3="0.815892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.904895"
                                 y3="-4.570306"
                                 z3="0.698747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.30038"
                                 y3="-0.019601"
                                 z3="0.019852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.480148"
                                 y3="0.818434"
                                 z3="-0.009413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.494759"
                                 y3="-1.436145"
                                 z3="0.146475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.773967"
                                 y3="0.259156"
                                 z3="0.081627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.769916"
                                 y3="-1.984127"
                                 z3="0.237279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.908404"
                                 y3="-1.127678"
                                 z3="0.20352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.997253"
                                 y3="-0.394787"
                                 z3="0.941025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.665058"
                                 y3="2.226563"
                                 z3="-0.777764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.438387"
                                 y3="-0.926981"
                                 z3="-0.977196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.047986"
                                 y3="-0.760912"
                                 z3="-2.116098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.63529"
                                 y3="-2.532718"
                                 z3="-0.828487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.360117"
                                 y3="-2.324409"
                                 z3="0.903259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.986686"
                                 y3="2.846433"
                                 z3="-1.636679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.188819"
                                 y3="1.479727"
                                 z3="-2.499255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.07752"
                                 y3="2.125264"
                                 z3="1.115396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.41951"
                                 y3="2.059334"
                                 z3="1.75869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.055472"
                                 y3="-3.100951"
                                 z3="-0.413943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.872828"
                                 y3="-2.713643"
                                 z3="1.309594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.260435"
                                 y3="4.426002"
                                 z3="1.754338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.871446"
                                 y3="4.268745"
                                 z3="0.643099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.536552"
                                 y3="4.364969"
                                 z3="-0.002939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.77783"
                                 y3="-5.214516"
                                 z3="0.908826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.372637"
                                 y3="-4.996746"
                                 z3="-0.172324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.224219"
                                 y3="-4.627932"
                                 z3="1.568719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.000379"
                                 y3="1.549622"
                                 z3="-0.151272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.601508"
                                 y3="-2.062519"
                                 z3="0.168913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.652608"
                                 y3="0.9087"
                                 z3="0.05706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.922801"
                                 y3="-3.062158"
                                 z3="0.334127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H22N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.642570 6.947139 7.797778 7.919676 5.133843 2.496388 6.507226 6.135791 7.000637 6.616356 3.419736 4.403235 3.111967 2.535037 8.097393 7.629302 1.785742 0.000000 3.795965 7.157538 4.990917 11.545962 11.144544 5.297146 5.254891 6.296056 10.693662 5.064822 2.864416 4.333332 5.003965 6.580510 2.980721 2.208131 7.531567 1.105318 8.970350 6.528468 6.984170 7.680452 8.385019 8.952110 9.254143 4.874279 2.945442 5.707092 5.567913 7.005133 6.852225 2.275451 3.831075 2.561172 3.109192 7.629941 7.322235 1.779885 1.788631 0.000000 6.585027 11.674910 10.091512 10.375457 11.875922 6.200181 7.547347 10.422979 10.645840 4.784476 7.376542 6.079484 5.233361 3.529275 7.523612 7.829837 2.202560 9.356249 1.105059 8.045001 9.482504 7.362244 10.187177 8.237406 9.625505 4.882635 8.240363 4.730367 5.432994 3.847177 3.768034 8.490254 7.678076 7.376006 7.693688 2.508777 2.534562 9.795762 9.922192 9.702506 0.000000 6.271264 10.507373 9.070479 8.963433 10.483669 5.207533 6.481210 9.281345 9.245420 4.302201 6.748586 5.334981 4.816572 2.820683 6.944939 7.500684 2.198232 9.017129 1.106307 6.829787 8.252148 6.039127 8.874849 6.853802 8.253757 4.775743 7.447051 4.634450 4.709208 2.654367 3.053434 8.002303 6.884264 7.271733 7.377366 2.546439 3.107927 9.618357 9.421666 9.364682 1.786303 0.000000 6.497211 10.278490 8.858537 8.800418 10.280780 5.060353 6.305966 9.062199 9.057819 4.235666 6.659861 5.231775 5.171646 2.832540 7.156564 7.079448 2.198421 8.620856 1.106115 6.641363 8.043210 5.871886 8.664277 6.685215 8.061629 4.348690 7.410875 5.008120 5.404657 3.237801 2.548672 8.168358 7.338472 6.821970 6.738188 3.100985 2.539599 9.055909 9.046415 9.134547 1.786965 1.785857 0.000000 4.970667 3.758677 1.762714 7.041783 6.753418 2.167209 1.039779 2.505518 6.202939 4.145093 2.583320 2.629975 4.993718 4.887816 3.893569 3.326075 6.390834 3.903215 7.309392 2.044932 2.589211 3.352108 3.994935 4.506516 4.750417 4.577652 1.903792 6.032901 5.058495 4.906207 4.657477 4.448015 3.960921 4.308720 3.124680 6.874479 6.637598 4.747402 3.395347 4.523059 8.349170 7.364279 7.177645 0.000000 6.389369 5.805390 4.946655 4.842235 5.788118 2.420834 2.647972 4.701651 4.670422 4.304230 4.951229 3.683704 5.504489 3.726848 5.982731 5.814910 5.051430 7.000668 5.184341 2.164290 3.443977 1.091213 3.932212 2.170901 3.436667 4.952383 4.942645 6.251668 5.341653 3.419467 3.062527 6.957693 5.833799 6.350327 5.351973 5.780959 5.629696 7.715509 6.813608 7.646285 6.278522 4.951763 4.814249 3.675790 0.000000 9.561740 2.378544 3.954077 3.984966 2.449469 5.860392 4.633389 2.639728 2.700888 8.288228 7.276663 6.959864 9.307805 8.374089 8.482252 7.876231 9.851078 8.195418 10.181459 3.478586 2.175350 3.934247 1.092941 3.456220 2.173045 8.792074 6.507426 10.308617 9.121982 8.108082 7.768356 9.014486 8.267333 8.877794 7.364398 10.514084 10.267625 8.824308 7.361835 8.888854 11.276188 9.966517 9.745964 4.700789 5.025143 0.000000 8.889516 6.075572 6.162685 2.425288 3.980405 4.857267 4.612284 5.379253 2.696490 6.830783 7.303895 6.163670 8.002876 6.110135 8.376011 8.112014 7.256546 9.142169 7.001777 3.462393 3.920836 2.172196 3.437931 1.093116 2.175013 7.441125 7.089098 8.728575 7.738941 5.703012 5.364457 9.302501 8.124572 8.747812 7.536534 8.013361 7.864148 9.814374 8.764838 9.848810 8.016398 6.605427 6.462331 5.481302 2.532780 4.340127 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2906632 0.1106186 0.0832236</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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 15399 LenP2D= 47076.</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= 294 RedAO= T EigKep= 3.25D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47.</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">-1215.61854166762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.75343193893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134890271307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.76471486726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.988717071672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.95020505241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.185490185154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.74337794943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.206827102986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.18359351172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.440215562292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.11713038080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066463130920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.21075265916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093622278361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28293245890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072179799741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28245925148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000473207425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28406221723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001602965754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432771531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265498076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28433533756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007622250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28433781308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002475527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28431915082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018662261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432770335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008552529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432680877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000894583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432784135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001032585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432788226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432788519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432788588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432788592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.28432788593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1216.28432789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.212126822422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.271268071795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.626895710303e+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=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</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">2.90793023e+00 -2.13160856e-01 1.28355369e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.017455944 0.007561680 0.000997922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.086330544 0.049417554 -0.004544886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.084816985 0.041683846 -0.008899859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001819132 -0.097684924 0.014352891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077786080 0.060231986 -0.006324933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008992980 -0.015641825 0.003098380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013615808 0.009686297 -0.001990988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523241 -0.069712016 0.010548166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062810660 0.032306911 -0.006771218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591171 -0.004083938 0.005257721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013852523 0.001795894 -0.003792480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009178623 0.004496552 -0.004439501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014161585 -0.002041602 0.006473282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004615120 0.000591141 0.005557050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004592233 0.010229233 -0.003230051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004570585 -0.002030871 0.008379243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003188326 0.000721426 -0.001219806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400210 0.006367690 0.003493119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003333995 -0.005162363 0.001487684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003221753 0.010628553 -0.001751583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007746424 -0.023953903 0.003967467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023383696 0.006365109 -0.001626771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010275718 0.016027859 -0.002056287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022378765 -0.010772240 0.002239234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018891868 -0.004648525 0.000115664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401209 -0.002728806 -0.008216842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006884339 -0.002067431 0.001789675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005654492 -0.004850555 -0.000629559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222954 -0.004855932 -0.003043800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608838 0.000449553 -0.001399243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002131585 0.001209284 -0.001168560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008004612 0.001639840 -0.001712414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004767141 0.000948355 -0.003866816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002267742 0.000114398 -0.001319473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555190 0.000405073 -0.000474644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070239 -0.001114280 -0.000195776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000686810 0.000994183 0.000746944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990236 0.001945618 0.004179989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005981721 0.000270435 -0.000977280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003136685 0.002134122 -0.004796666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004531588 -0.003995978 0.001378289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002701230 -0.001452753 -0.005850223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004439130 0.000573545 0.004749060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011113595 -0.014898284 0.002142646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187639 0.004186275 -0.000604521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006373935 -0.004588201 0.000447843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639441 0.003302015 -0.000498087</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097684924</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019607414</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">-1216.31767771388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769197218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014258295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769127186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000700315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769201387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000742004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769205052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769205927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769206124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769206181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769206192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31769206195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1216.31769206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.210763162718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.225872425798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.605149118416e+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=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</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="294">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.816379 -18.815491 -18.801285 -18.800969 -18.784005 -14.227422 -14.213310 -14.091660 -14.063142 -10.012513 -10.000919 -9.986735 -9.977175 -9.966065 -9.962618 -9.962279 -9.957289 -9.947462 -9.942398 -9.935083 -9.919351 -9.908459 -9.907143 -9.900155 -9.893501 -1.121905 -1.110138 -0.975036 -0.962564 -0.958185 -0.954811 -0.857906 -0.820177 -0.778161 -0.753879 -0.752242 -0.733522 -0.700492 -0.680544 -0.675393 -0.648516 -0.634728 -0.614744 -0.591540 -0.581877 -0.566453 -0.552333 -0.535134 -0.532007 -0.520957 -0.500179 -0.485275 -0.484105 -0.481332 -0.476962 -0.470922 -0.450596 -0.449087 -0.442654 -0.434455 -0.428727 -0.426642 -0.421752 -0.416797 -0.408468 -0.401816 -0.395845 -0.386028 -0.378778 -0.367330 -0.362742 -0.358602 -0.352248 -0.348901 -0.338693 -0.327836 -0.321941 -0.314278 -0.310224 -0.299952 -0.295753 -0.291933 -0.285380 -0.283423 -0.279946 -0.275223 -0.267944 -0.264004 -0.258821 -0.245636 -0.240157 -0.232243 -0.217790 -0.154362 -0.139497 -0.081030 -0.063207 -0.039601 0.027260 0.029796 0.047263 0.061309 0.066471 0.069727 0.071788 0.077029 0.085090 0.087106 0.093388 0.094965 0.104540 0.107706 0.112670 0.118596 0.123811 0.129340 0.130102 0.136702 0.138398 0.139457 0.146484 0.147873 0.152514 0.157567 0.162889 0.166850 0.168920 0.170110 0.174099 0.176501 0.180901 0.189799 0.196608 0.199776 0.204260 0.207372 0.213730 0.218121 0.223746 0.232411 0.236681 0.240490 0.250266 0.253162 0.261973 0.266972 0.271300 0.273017 0.281447 0.283109 0.288141 0.294509 0.299245 0.301685 0.306454 0.311772 0.314180 0.316234 0.322518 0.329948 0.339003 0.341577 0.344464 0.350481 0.356672 0.358889 0.363243 0.368679 0.370308 0.373170 0.382348 0.394824 0.403507 0.409833 0.412788 0.431157 0.433861 0.442465 0.457164 0.463281 0.466770 0.469888 0.477393 0.490376 0.492159 0.504065 0.513441 0.523791 0.530981 0.539023 0.540905 0.546384 0.554319 0.560537 0.571380 0.577148 0.587890 0.595306 0.605018 0.611221 0.629138 0.643904 0.655788 0.660628 0.672879 0.676673 0.681127 0.685344 0.710580 0.724070 0.739038 0.787916 0.789979 0.812425 0.819693 0.833562 0.843023 0.858782 0.866185 0.880586 0.893587 0.907919 0.916928 0.925524 0.935101 0.940098 0.948640 0.963368 0.975044 0.997988 1.005001 1.018475 1.029947 1.037771 1.051258 1.060493 1.065234 1.068609 1.079068 1.081490 1.089754 1.098010 1.107605 1.119224 1.134341 1.142781 1.156213 1.163052 1.193297 1.225060 1.230101 1.240009 1.258485 1.278846 1.314658 1.328946 1.340872 1.375746 1.381241 1.431215 1.443046 1.474962 1.519680 1.539397 1.571563 1.615972 1.717157 1.742862 1.776364 22.211107 22.405705 22.523068 22.527878 22.539463 22.544217 22.569087 22.583904 22.611654 22.627731 22.646952 22.652136 22.662707 22.673387 22.702431 22.730193 31.323348 31.351747 31.471072 31.535905 41.444341 41.447924 41.514815 41.538646 41.564452</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.116904 29.116656 29.116853 29.116867 29.117678 22.047090 22.046816 22.043726 22.045603 15.955384 15.953997 15.953997 15.954335 15.958154 15.958147 15.952900 15.954163 15.953944 15.956406 15.956414 15.958290 15.957383 15.958523 15.957284 15.957546 2.474343 2.489555 2.176090 2.610000 2.443368 2.813379 1.738399 1.802414 1.917373 1.660739 1.386310 1.766478 1.475525 1.501836 2.054278 1.918570 1.486912 1.620375 1.490976 1.498385 1.734322 1.854550 1.319653 1.526303 1.854657 2.350952 1.636683 1.443694 1.592859 2.120148 1.705915 1.248728 2.283501 1.346209 1.224490 1.380884 2.106622 1.195257 1.090606 1.492790 1.495590 1.159025 1.154403 1.213016 1.164630 1.465528 1.259471 1.275328 1.295169 1.273039 1.180158 1.235228 1.246475 1.202424 1.412037 1.090907 1.593758 1.958361 2.114254 1.800517 1.970949 2.392001 2.361165 2.388323 2.235163 2.584033 2.050270 1.911172 2.458619 2.413513 1.717161 1.956010 2.014414 2.423375 2.293496 1.886527 2.167709 2.237840 1.932790 1.283882 1.328894 1.718377 1.238883 1.840527 1.174702 1.438268 1.296165 1.418843 1.416046 1.578530 1.433576 1.811866 1.769211 1.775341 1.643092 1.560098 1.447199 2.126381 1.894741 1.657917 1.313652 1.101217 1.202208 1.544263 1.399791 1.490501 1.839168 1.487852 1.640888 1.548392 1.692412 1.792235 1.658229 1.726999 1.309507 2.285475 1.400876 1.624406 1.905628 1.737516 1.336804 1.436999 1.562019 1.647974 1.582945 1.616790 1.419677 1.657283 1.548402 1.529432 1.937671 1.644102 1.650964 1.741918 1.684331 1.829765 2.060033 1.908755 1.853602 1.911225 2.446447 2.163565 1.905629 1.831576 2.033853 2.167112 2.186471 2.115533 2.186683 2.022604 2.582274 2.339160 1.899030 1.945866 1.886807 2.133435 2.057031 2.377304 2.075009 2.364120 2.659925 1.711724 2.585819 2.215912 2.032715 2.387417 2.107085 2.212668 2.326551 2.072736 2.837741 2.515608 2.554091 2.179355 2.190392 2.101634 2.264274 2.461967 2.495312 2.411410 2.366304 2.364928 2.448525 2.107854 2.303647 2.292885 2.357813 2.509400 2.373431 2.300541 2.748514 2.539970 2.844786 2.867646 2.740738 2.650740 2.936477 2.905324 2.835463 2.973830 2.764487 2.865250 2.807876 2.854910 2.947618 2.981596 2.702047 2.939489 2.647600 2.876197 2.813525 2.754662 2.727685 2.676084 2.848408 2.728312 2.691089 2.872163 2.804577 2.616949 2.847033 2.714420 2.841872 2.746737 2.668778 2.688107 2.830597 2.829212 2.739368 2.975467 2.848210 3.647951 3.369998 3.704887 3.100147 3.785070 3.233431 3.973284 3.835558 4.195163 4.767735 5.211225 5.298095 5.353542 57.414248 57.417693 57.413272 57.413662 57.400517 57.404283 57.405259 57.405500 57.397508 57.396021 57.386554 57.374699 57.390071 57.395682 57.392221 57.383788 80.066109 80.066937 80.090165 80.046695 105.850608 105.851285 105.845445 105.838389 105.837278</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.210763162718D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9526.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T01:20:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O N N N N C C C C C C C C C C C C C C C C 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="47">-0.207607 -0.165336 -0.249192 -0.188417 -0.185111 0.022944 -0.438528 0.044472 0.029134 -0.091095 -0.155588 0.015548 -0.383836 -0.410105 -0.402956 -0.404846 -0.371622 -0.715113 -0.708970 0.313544 0.196977 -0.280844 -0.520714 -0.365169 0.415306 0.245754 0.204115 0.244654 0.202912 0.203757 0.214704 0.229391 0.206151 0.234134 0.221927 0.204495 0.197252 0.232359 0.226184 0.219197 0.222850 0.215635 0.215309 0.357999 0.293105 0.326626 0.288614</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-14.22742 -14.21331 -14.09166 -14.06314 -10.01251 -10.00092 -9.98674 -9.97717 -9.96606 -9.96262 -9.96228 -9.95729 -9.94746 -9.94240 -9.93508 -9.91935 -9.90846 -9.90714 -9.90015 -9.89350 -1.12190 -1.11014 -0.97504 -0.96256 -0.95819 -0.95481 -0.85791 -0.82018 -0.77816 -0.75388 -0.75224 -0.73352 -0.70049 -0.68054 -0.67539 -0.64852 -0.63473 -0.61474 -0.59154 -0.58188 -0.56645 -0.55233 -0.53513 -0.53201 -0.52096 -0.50018 -0.48527 -0.48411 -0.48133 -0.47696 -0.47092 -0.45060 -0.44909 -0.44265 -0.43445 -0.42873 -0.42664 -0.42175 -0.41680 -0.40847 -0.40182 -0.39585 -0.38603 -0.37878 -0.36733 -0.36274 -0.35860 -0.35225 -0.34890 -0.33869 -0.32784 -0.32194 -0.31428 -0.31022 -0.29995 -0.29575 -0.29193 -0.28538 -0.28342 -0.27995 -0.27522 -0.26794 -0.26400 -0.25882 -0.24564 -0.24016 -0.23224 -0.21779</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.15436 -0.13950 -0.08103 -0.06321 -0.03960 0.02726 0.02980 0.04726 0.06131 0.06647 0.06973 0.07179 0.07703 0.08509 0.08711 0.09339 0.09496 0.10454 0.10771 0.11267 0.11860 0.12381 0.12934 0.13010 0.13670 0.13840 0.13946 0.14648 0.14787 0.15251 0.15757 0.16289 0.16685 0.16892 0.17011 0.17410 0.17650 0.18090 0.18980 0.19661 0.19978 0.20426 0.20737 0.21373 0.21812 0.22375 0.23241 0.23668 0.24049 0.25027 0.25316 0.26197 0.26697 0.27130 0.27302 0.28145 0.28311 0.28814 0.29451 0.29925 0.30169 0.30645 0.31177 0.31418 0.31623 0.32252 0.32995 0.33900 0.34158 0.34446 0.35048 0.35667 0.35889 0.36324 0.36868 0.37031 0.37317 0.38235 0.39482 0.40351 0.40983 0.41279 0.43116 0.43386 0.44246 0.45716 0.46328 0.46677 0.46989 0.47739 0.49038 0.49216 0.50406 0.51344 0.52379 0.53098 0.53902 0.54091 0.54638 0.55432 0.56054 0.57138 0.57715 0.58789 0.59531 0.60502 0.61122 0.62914 0.64390 0.65579 0.66063 0.67288 0.67667 0.68113 0.68534 0.71058 0.72407 0.73904 0.78792 0.78998 0.81242 0.81969 0.83356 0.84302 0.85878 0.86619 0.88059 0.89359 0.90792 0.91693 0.92552 0.93510 0.94010 0.94864 0.96337 0.97504 0.99799 1.00500 1.01848 1.02995 1.03777 1.05126 1.06049 1.06523 1.06861 1.07907 1.08149 1.08975 1.09801 1.10760 1.11922 1.13434 1.14278 1.15621 1.16305 1.19330 1.22506 1.23010 1.24001 1.25849 1.27885 1.31466 1.32895 1.34087 1.37575 1.38124 1.43121 1.44305 1.47496 1.51968 1.53940 1.57156 1.61597 1.71716 1.74286 1.77636 22.21111 22.40571 22.52307 22.52788 22.53946 22.54422 22.56909 22.58390 22.61165 22.62773 22.64695 22.65214 22.66271 22.67339 22.70243 22.73019 31.32335 31.35175 31.47107 31.53591 41.44434 41.44792 41.51481 41.53865 41.56445</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        y3="0.90869995"
                        z3="0.0570601"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.92280077"
                        y3="-3.06215751"
                        z3="0.33412681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.19499999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H22N4O5)]</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="4.82097"
                        y3="1.01186"
                        z3="-1.2343"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.48142"
                        y3="2.96735"
                        z3="-0.16148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.20836"
                        y3="2.83182"
                        z3="-0.21401"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.34613"
                        y3="-2.99965"
                        z3="0.40891"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.27397"
                        y3="-0.91536"
                        z3="0.26654"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.07588"
                        y3="-0.32596"
                        z3="-0.00764"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.03787"
                        y3="0.51363"
                        z3="-0.07089"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.3997"
                        y3="2.27113"
                        z3="-0.13362"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.25701"
                        y3="-1.71261"
                        z3="0.29835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.47793"
                        y3="-0.69951"
                        z3="0.0054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.56637"
                        y3="1.69957"
                        z3="-0.4020"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27052"
                        y3="0.22307"
                        z3="-0.14291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.48129"
                        y3="-0.41291"
                        z3="-1.15144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1223"
                        y3="-2.2015"
                        z3="0.11087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.63051"
                        y3="1.8087"
                        z3="-1.53308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03075"
                        y3="2.41792"
                        z3="0.90755"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33299"
                        y3="-3.11208"
                        z3="0.42598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.91786"
                        y3="3.95452"
                        z3="0.81589"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9049"
                        y3="-4.57031"
                        z3="0.69875"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.30038"
                        y3="-0.0196"
                        z3="0.01985"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.48015"
                        y3="0.81843"
                        z3="-0.00941"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.49476"
                        y3="-1.43615"
                        z3="0.14648"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.77397"
                        y3="0.25916"
                        z3="0.08163"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.76992"
                        y3="-1.98413"
                        z3="0.23728"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.9084"
                        y3="-1.12768"
                        z3="0.20352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.99725"
                        y3="-0.39479"
                        z3="0.94103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.66506"
                        y3="2.22656"
                        z3="-0.77776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.43839"
                        y3="-0.92698"
                        z3="-0.9772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.04799"
                        y3="-0.76091"
                        z3="-2.1161"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.63529"
                        y3="-2.53272"
                        z3="-0.82849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.36012"
                        y3="-2.32441"
                        z3="0.90326"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.98669"
                        y3="2.84643"
                        z3="-1.63668"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.18882"
                        y3="1.47973"
                        z3="-2.49926"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.07752"
                        y3="2.12526"
                        z3="1.1154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.41951"
                        y3="2.05933"
                        z3="1.75869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.05547"
                        y3="-3.10095"
                        z3="-0.41394"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.87283"
                        y3="-2.71364"
                        z3="1.30959"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.26044"
                        y3="4.4260"
                        z3="1.75434"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.87145"
                        y3="4.26875"
                        z3="0.6431"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.53655"
                        y3="4.36497"
                        z3="-0.00294"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.77783"
                        y3="-5.21452"
                        z3="0.90883"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.37264"
                        y3="-4.99675"
                        z3="-0.17232"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.22422"
                        y3="-4.62793"
                        z3="1.56872"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.00038"
                        y3="1.54962"
                        z3="-0.15127"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.60151"
                        y3="-2.06252"
                        z3="0.16891"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.65261"
                        y3="0.9087"
                        z3="0.05706"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.9228"
                        y3="-3.06216"
                        z3="0.33413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C16H22N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.19499999999977</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/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/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-9769.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=000289913-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">000289913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="47">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000280 0.000068 0.079959 0.020065</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">-9.996588e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2193.6423736343</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.820967"
                                 y3="1.011856"
                                 z3="-1.234304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.481415"
                                 y3="2.967345"
                                 z3="-0.161479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.208355"
                                 y3="2.831815"
                                 z3="-0.214011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.34613"
                                 y3="-2.999648"
                                 z3="0.40891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.273969"
                                 y3="-0.915362"
                                 z3="0.266541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.075884"
                                 y3="-0.325964"
                                 z3="-0.007637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.037866"
                                 y3="0.513633"
                                 z3="-0.070889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.3997"
                                 y3="2.271129"
                                 z3="-0.133616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.257005"
                                 y3="-1.712612"
                                 z3="0.298353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.477935"
                                 y3="-0.699507"
                                 z3="0.005401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.566368"
                                 y3="1.699567"
                                 z3="-0.402002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.270515"
                                 y3="0.223071"
                                 z3="-0.142913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.481292"
                                 y3="-0.412906"
                                 z3="-1.151436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.122295"
                                 y3="-2.201502"
                                 z3="0.110867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.630511"
                                 y3="1.808695"
                                 z3="-1.53308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.030747"
                                 y3="2.417918"
                                 z3="0.907552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.332992"
                                 y3="-3.112077"
                                 z3="0.425977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.917862"
                                 y3="3.954524"
                                 z3="0.815892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.904895"
                                 y3="-4.570306"
                                 z3="0.698747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.30038"
                                 y3="-0.019601"
                                 z3="0.019852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.480148"
                                 y3="0.818434"
                                 z3="-0.009413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.494759"
                                 y3="-1.436145"
                                 z3="0.146475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.773967"
                                 y3="0.259156"
                                 z3="0.081627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.769916"
                                 y3="-1.984127"
                                 z3="0.237279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.908404"
                                 y3="-1.127678"
                                 z3="0.20352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.997253"
                                 y3="-0.394787"
                                 z3="0.941025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.665058"
                                 y3="2.226563"
                                 z3="-0.777764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.438387"
                                 y3="-0.926981"
                                 z3="-0.977196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.047986"
                                 y3="-0.760912"
                                 z3="-2.116098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.63529"
                                 y3="-2.532718"
                                 z3="-0.828487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.360117"
                                 y3="-2.324409"
                                 z3="0.903259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.986686"
                                 y3="2.846433"
                                 z3="-1.636679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.188819"
                                 y3="1.479727"
                                 z3="-2.499255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.07752"
                                 y3="2.125264"
                                 z3="1.115396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.41951"
                                 y3="2.059334"
                                 z3="1.75869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.055472"
                                 y3="-3.100951"
                                 z3="-0.413943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.872828"
                                 y3="-2.713643"
                                 z3="1.309594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.260435"
                                 y3="4.426002"
                                 z3="1.754338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.871446"
                                 y3="4.268745"
                                 z3="0.643099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.536552"
                                 y3="4.364969"
                                 z3="-0.002939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.77783"
                                 y3="-5.214516"
                                 z3="0.908826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.372637"
                                 y3="-4.996746"
                                 z3="-0.172324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.224219"
                                 y3="-4.627932"
                                 z3="1.568719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.000379"
                                 y3="1.549622"
                                 z3="-0.151272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.601508"
                                 y3="-2.062519"
                                 z3="0.168913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.652608"
                                 y3="0.9087"
                                 z3="0.05706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.922801"
                                 y3="-3.062158"
                                 z3="0.334127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H22N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 8.596769 0.000000 6.380123 2.277703 0.000000 11.052700 6.277540 7.177407 0.000000 11.360647 4.801768 6.319233 2.285914 0.000000 4.161745 5.624813 3.902807 6.968813 7.378543 0.000000 5.020958 4.229295 2.600865 6.383652 6.406627 1.396196 0.000000 7.411836 1.286701 1.319142 6.062745 5.032277 4.340558 2.944654 0.000000 10.551648 5.026546 6.107856 1.294847 1.292608 6.490139 5.686116 4.921482 0.000000 2.503870 7.868050 5.871941 9.127847 9.757788 2.430957 3.719998 6.587154 8.798374 0.000000 2.499778 6.183914 3.945359 9.238389 9.243179 2.545553 2.880644 5.006051 8.563798 2.598555 0.000000 2.884115 6.373075 4.348924 8.288770 8.629710 1.321697 2.327711 5.099562 7.784930 1.526765 1.527971 0.000000 1.467035 8.706941 6.616575 10.281252 10.859961 3.593416 4.738021 7.455740 9.931040 1.557927 2.948072 2.511796 0.000000 3.875647 8.390479 6.647884 8.511174 9.485155 2.778396 4.170325 7.110318 8.395644 1.547124 3.973717 2.582342 2.576695 0.000000 1.463354 7.335070 5.118725 10.366850 10.428703 3.661948 4.155981 6.207720 9.733534 2.946401 1.556807 2.509254 2.409355 4.363774 0.000000 3.125611 6.622156 4.404452 9.988530 9.904514 3.491124 3.741662 5.531305 9.280045 3.276002 1.564164 2.549271 3.789073 4.688510 2.586031 0.000000 4.472301 9.918137 8.151439 9.679790 10.833217 4.308039 5.700618 8.638356 9.692411 2.593935 5.192151 3.962406 3.129816 1.547329 5.342788 5.701631 0.000000 4.060099 6.548322 4.398505 10.808317 10.416685 4.732194 4.621952 5.657902 9.960559 4.757161 2.586821 3.906675 5.038764 6.199638 3.260387 1.543471 7.217443 0.000000 5.977994 10.588378 9.042668 9.387888 10.823802 5.149439 6.479517 9.340556 9.605579 3.955516 6.504968 5.133815 4.586871 2.563064 6.763726 7.045780 1.544054 8.582580 0.000000 6.333064 3.702923 2.862470 5.039855 5.059628 2.396089 1.373504 2.545486 4.312625 4.826466 4.252674 3.582830 5.912219 4.932447 5.483425 5.048581 6.439194 5.849865 6.947280 0.000000 7.405677 2.375601 2.390193 4.792348 4.180344 3.735641 2.461996 1.460213 3.769861 6.148424 5.137883 4.789685 7.161149 6.365677 6.375134 5.811122 7.877649 6.297198 8.385033 1.447416 0.000000 6.912862 4.840698 4.292722 4.164910 4.809000 2.804364 2.443649 3.826389 3.775446 5.028939 5.160065 4.124807 6.200385 4.680195 6.294306 5.992766 6.070383 6.998475 6.267714 1.435414 2.465445 0.000000 8.727607 2.734771 3.645318 3.632990 2.768338 4.885835 3.747862 2.446012 2.476740 7.315390 6.519856 6.048759 8.373853 7.322167 7.735286 7.186553 8.786727 7.679548 9.092275 2.490011 1.412462 2.841310 0.000000 8.292344 5.018198 5.082857 2.774458 3.663537 4.195196 3.714548 4.287403 2.502611 6.382763 6.515689 5.515634 7.548330 5.897574 7.647557 7.312657 7.194385 8.243372 7.173171 2.462960 2.828281 1.390883 2.462654 0.000000 9.102025 4.133371 4.810632 2.369285 2.375910 5.052768 4.213107 3.733864 1.473046 7.401391 7.091026 6.334318 8.528412 7.112834 8.274860 7.824240 8.479855 8.532390 8.552460 2.839605 2.423346 2.433945 1.398656 1.425061 0.000000 2.718309 8.273447 6.232449 9.714281 10.306499 3.072311 4.258096 7.013057 9.369684 1.112627 2.870100 2.130327 2.147793 2.172310 3.333321 2.974317 2.785976 4.482996 4.183562 5.390198 6.658225 5.646055 7.845895 6.986833 7.973735 0.000000 3.412287 5.235910 2.990092 8.824865 8.601768 2.730497 2.516695 4.115722 8.036796 3.530121 1.109631 2.187143 3.877835 4.745626 2.146654 2.177616 6.088345 2.663664 7.307146 3.804638 4.444764 4.924844 5.847413 6.199130 6.578551 3.907025 0.000000 2.050951 9.766987 7.673994 11.069013 11.778213 4.509179 5.734641 8.507358 10.799799 2.204680 3.934221 3.471896 1.100302 2.858770 3.325860 4.531816 2.822311 5.779040 4.293507 6.872294 8.166166 7.042045 9.348556 8.364732 9.423209 2.457574 4.921649 0.000000 2.125504 8.626257 6.644904 9.981834 10.594507 3.669902 4.743578 7.395685 9.660133 2.197609 3.344738 2.832152 1.113299 2.809195 2.667785 4.503576 3.474385 5.666488 4.738703 5.806621 7.039104 6.024716 8.188619 7.315629 8.295739 3.079387 4.049011 1.804963 0.000000 4.184002 8.252858 6.627926 8.090256 9.120846 2.824058 4.123102 6.993634 8.014403 2.183136 4.254277 2.863118 2.829421 1.108722 4.509410 5.261085 2.188956 6.698368 2.845366 4.746044 6.169993 4.382959 7.049925 5.536521 6.771935 3.091418 4.857435 3.233861 2.606329 0.000000 4.664292 7.953604 6.369374 7.751553 8.771446 2.544164 3.841064 6.697010 7.665556 2.167019 4.235402 2.755387 3.517812 1.106303 4.963083 4.789512 2.177259 6.304261 2.733536 4.414950 5.842824 4.027630 6.706480 5.184261 6.419981 2.530826 4.901050 3.868419 3.796043 1.765802 0.000000 2.055141 7.613368 5.386339 11.201007 11.092988 4.603330 4.908225 6.586053 10.486900 3.940678 2.203868 3.472551 3.332174 5.411353 1.102041 2.751464 6.314928 2.895748 7.776177 6.237893 6.969987 7.180972 8.359086 8.514558 9.028418 4.141277 2.551848 4.096463 3.639579 5.604883 5.986202 0.000000 2.117289 7.222896 5.136694 10.068147 10.145464 3.732717 4.152324 6.119976 9.452491 3.332559 2.198692 2.823971 2.658790 4.513160 1.112118 3.537163 5.563342 4.145870 6.880616 5.361604 6.226862 6.118668 7.525366 7.415755 8.029578 4.000362 2.417259 3.628976 2.430111 4.381504 5.170619 1.802364 0.000000 2.704345 7.712134 5.496091 10.750303 10.822166 4.034791 4.576137 6.598158 10.125720 3.093691 2.183414 2.909802 3.426932 4.543395 2.704525 1.106607 5.288696 2.186482 6.710742 5.892578 6.780561 6.683767 8.136147 8.034025 8.671109 2.527351 3.068271 3.942981 4.332833 5.249334 4.774313 2.846446 3.777858 0.000000 3.977715 6.271559 4.201152 9.365915 9.308700 3.258050 3.431508 5.181743 8.676926 3.435912 2.195356 2.647670 4.339556 4.622115 3.516403 1.107533 5.672833 2.174619 6.876189 4.602511 5.354687 5.489910 6.664258 6.752363 7.253833 3.029944 2.651558 5.051412 5.061591 5.275129 4.466821 3.821531 4.365533 1.779655 0.000000 4.200377 10.476946 8.629786 10.434590 11.558378 4.868548 6.254998 9.193335 10.429863 2.903688 5.407472 4.344947 2.845903 2.195816 5.233317 6.025261 1.107956 7.474062 2.172766 7.076705 8.503575 6.781679 9.460175 7.931462 9.199247 3.206102 6.325320 2.278162 3.064008 2.520321 3.098867 6.165125 5.368010 5.532503 6.188471 0.000000 4.511480 10.209361 8.369842 10.262560 11.338997 4.674708 6.036221 8.934230 10.229281 2.775498 5.265524 4.184029 3.391660 2.182567 5.484131 5.466975 1.109483 6.966354 2.181107 6.857827 8.263268 6.597804 9.225644 7.752005 8.991592 2.505907 6.249199 2.956590 4.028509 3.100113 2.574942 6.354543 5.909955 4.907672 5.385329 1.775935 0.000000 4.798295 7.158951 5.136722 11.446546 11.029441 5.518877 5.432943 6.343893 10.599493 5.420049 3.544711 4.716369 5.774863 6.829633 4.218337 2.191393 7.729007 1.104685 9.080923 6.600974 7.005688 7.717633 8.345261 8.930641 9.200035 4.944126 3.714068 6.392119 6.519554 7.448864 6.863159 3.810705 5.174816 2.523741 2.511631 8.036082 7.332949 0.000000 4.778247 5.567235 3.504936 10.245867 9.662533 4.708262 4.272718 4.778749 9.311836 5.260323 2.859341 4.140598 5.652390 6.611504 3.725844 2.199881 7.783501 1.106155 9.070107 5.370180 5.591671 6.642570 6.947139 7.797778 7.919677 5.133843 2.496388 6.507226 6.135792 7.000637 6.616356 3.419737 4.403235 3.111967 2.535037 8.097393 7.629302 1.785741 0.000000 3.795965 7.157538 4.990917 11.545962 11.144543 5.297147 5.254890 6.296057 10.693662 5.064822 2.864415 4.333331 5.003965 6.580509 2.980721 2.208130 7.531567 1.105317 8.970350 6.528467 6.984170 7.680452 8.385019 8.952109 9.254143 4.874278 2.945441 5.707091 5.567914 7.005133 6.852224 2.275451 3.831075 2.561171 3.109192 7.629941 7.322235 1.779884 1.788631 0.000000 6.585027 11.674910 10.091512 10.375458 11.875922 6.200181 7.547348 10.422980 10.645841 4.784476 7.376542 6.079485 5.233362 3.529276 7.523612 7.829837 2.202561 9.356250 1.105059 8.045002 9.482505 7.362244 10.187177 8.237406 9.625506 4.882635 8.240364 4.730367 5.432994 3.847177 3.768035 8.490253 7.678077 7.376007 7.693688 2.508777 2.534562 9.795763 9.922193 9.702506 0.000000 6.271265 10.507373 9.070479 8.963433 10.483668 5.207533 6.481211 9.281346 9.245420 4.302201 6.748587 5.334981 4.816572 2.820684 6.944939 7.500684 2.198232 9.017130 1.106307 6.829787 8.252148 6.039127 8.874849 6.853802 8.253757 4.775743 7.447052 4.634450 4.709208 2.654367 3.053434 8.002303 6.884265 7.271734 7.377366 2.546439 3.107927 9.618357 9.421667 9.364682 1.786302 0.000000 6.497211 10.278489 8.858536 8.800417 10.280779 5.060353 6.305966 9.062199 9.057819 4.235665 6.659861 5.231775 5.171646 2.832540 7.156563 7.079447 2.198421 8.620856 1.106116 6.641363 8.043209 5.871885 8.664276 6.685214 8.061629 4.348689 7.410875 5.008120 5.404657 3.237801 2.548672 8.168358 7.338472 6.821970 6.738188 3.100985 2.539598 9.055909 9.046415 9.134546 1.786966 1.785856 0.000000 4.970667 3.758677 1.762714 7.041784 6.753417 2.167209 1.039779 2.505519 6.202939 4.145093 2.583319 2.629975 4.993718 4.887816 3.893568 3.326074 6.390834 3.903215 7.309392 2.044932 2.589211 3.352108 3.994936 4.506516 4.750418 4.577652 1.903791 6.032901 5.058495 4.906207 4.657477 4.448015 3.960921 4.308720 3.124680 6.874478 6.637598 4.747401 3.395347 4.523059 8.349171 7.364280 7.177644 0.000000 6.389369 5.805390 4.946655 4.842236 5.788118 2.420834 2.647972 4.701651 4.670422 4.304230 4.951229 3.683704 5.504489 3.726848 5.982730 5.814910 5.051430 7.000668 5.184341 2.164291 3.443977 1.091213 3.932212 2.170901 3.436668 4.952382 4.942645 6.251667 5.341652 3.419467 3.062527 6.957693 5.833799 6.350328 5.351973 5.780959 5.629695 7.715509 6.813608 7.646285 6.278522 4.951763 4.814248 3.675791 0.000000 9.561741 2.378544 3.954078 3.984966 2.449469 5.860393 4.633389 2.639728 2.700888 8.288228 7.276663 6.959864 9.307805 8.374089 8.482252 7.876231 9.851079 8.195419 10.181460 3.478586 2.175350 3.934248 1.092941 3.456220 2.173045 8.792074 6.507426 10.308617 9.121982 8.108083 7.768356 9.014486 8.267333 8.877795 7.364398 10.514084 10.267626 8.824308 7.361836 8.888855 11.276189 9.966517 9.745964 4.700789 5.025143 0.000000 8.889517 6.075573 6.162686 2.425288 3.980405 4.857267 4.612285 5.379254 2.696491 6.830783 7.303895 6.163670 8.002876 6.110136 8.376012 8.112015 7.256546 9.142170 7.001778 3.462394 3.920836 2.172196 3.437931 1.093117 2.175014 7.441125 7.089099 8.728575 7.738941 5.703013 5.364458 9.302502 8.124572 8.747812 7.536534 8.013361 7.864148 9.814375 8.764839 9.848811 8.016398 6.605427 6.462331 5.481303 2.532780 4.340128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H22N4O5</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="-4.786201"
                                 y3="-0.840231"
                                 z3="-0.944258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.436253"
                                 y3="-3.200155"
                                 z3="-0.09193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.174194"
                                 y3="-2.93598"
                                 z3="-0.05684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.652719"
                                 y3="2.672653"
                                 z3="-0.021877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.456204"
                                 y3="0.532892"
                                 z3="-0.057031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.919779"
                                 y3="0.356519"
                                 z3="0.024604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.141666"
                                 y3="-0.549038"
                                 z3="-0.027004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.397179"
                                 y3="-2.44167"
                                 z3="-0.066893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.487485"
                                 y3="1.388493"
                                 z3="-0.037912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.294271"
                                 y3="0.869724"
                                 z3="0.113837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.536773"
                                 y3="-1.600545"
                                 z3="-0.162664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.147953"
                                 y3="-0.129707"
                                 z3="-0.020716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.364744"
                                 y3="0.564599"
                                 z3="-0.976173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.851567"
                                 y3="2.352075"
                                 z3="0.09834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.656857"
                                 y3="-1.723615"
                                 z3="-1.236867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.978667"
                                 y3="-2.200306"
                                 z3="1.2127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.994046"
                                 y3="3.351027"
                                 z3="0.400108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.955345"
                                 y3="-3.743556"
                                 z3="1.2244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.473702"
                                 y3="4.796875"
                                 z3="0.551331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.434597"
                                 y3="-0.085527"
                                 z3="-0.027855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.563557"
                                 y3="-0.991084"
                                 z3="-0.048517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.712722"
                                 y3="1.322564"
                                 z3="-0.009389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.889166"
                                 y3="-0.503441"
                                 z3="-0.052233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.019081"
                                 y3="1.80003"
                                 z3="-0.011751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.105642"
                                 y3="0.878239"
                                 z3="-0.033838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.785499"
                                 y3="0.65985"
                                 z3="1.089841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.684478"
                                 y3="-2.203489"
                                 z3="-0.538608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.282781"
                                 y3="1.144297"
                                 z3="-0.797784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.958261"
                                 y3="0.820645"
                                 z3="-1.980488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.391275"
                                 y3="2.589975"
                                 z3="-0.881864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.047673"
                                 y3="2.48359"
                                 z3="0.846915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.074327"
                                 y3="-2.74341"
                                 z3="-1.252077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.243133"
                                 y3="-1.487123"
                                 z3="-2.241711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.996829"
                                 y3="-1.833632"
                                 z3="1.443948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.309546"
                                 y3="-1.821269"
                                 z3="2.009717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.754377"
                                 y3="3.325313"
                                 z3="-0.405375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.513345"
                                 y3="3.045493"
                                 z3="1.331735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.279383"
                                 y3="-4.129652"
                                 z3="2.207384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.937099"
                                 y3="-4.129319"
                                 z3="1.029613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.633263"
                                 y3="-4.171626"
                                 z3="0.463539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.298931"
                                 y3="5.503697"
                                 z3="0.752714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.959827"
                                 y3="5.131594"
                                 z3="-0.369435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.751094"
                                 y3="4.873378"
                                 z3="1.385284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.043227"
                                 y3="-1.58413"
                                 z3="-0.032793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.857502"
                                 y3="2.000114"
                                 z3="0.007105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.728433"
                                 y3="-1.203358"
                                 z3="-0.068599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.235709"
                                 y3="2.871371"
                                 z3="0.002573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H22N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H22N4O5/c1-3-5-12-10-25-9-11(4-2)16(12)18-17-14-7-6-13(19(21)22)8-15(14)20(23)24/h6-8,11-12,17H,3-5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,14,24,22,23,15,13,11,10,25,20,21,12,7,6,9,8,4,5,2,3,1/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1/rA:47OO1O1O1O1N2NNNCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;;s6s10s11;s1s10;s10;s1s11;s11;s14;s16;s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s7;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2906631 0.1106186 0.0832236</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= 18915 NPrTT= 96732 LenC2= 15399 LenP2D= 47076.</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= 294 RedAO= T EigKep= 3.25D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47.</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">-1215.62301066353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.76746458110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144453917566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.72561640877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.041848172325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.03131436900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305697960224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1212.92800998457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.103304384429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.26502635989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.337016375319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.27295477573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007928415842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.30969447683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036739701102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31234163205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002647155217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31614158223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003799950183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31721867355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001077091321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31743906853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220394979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31749592365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056855119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31750483968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008916030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31767530249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170462805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768148827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006185785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31767166709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009821184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768164018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009973091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768322940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001589219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768409641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000867011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768410226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768410341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768410353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.31768410354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1216.31768410</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.210763264016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.225872319282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.605148997528e+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=      281968 IEndB=      281968 NGot=   939524096 MDV=   939345499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345499 LenY=   939258622</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523328 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.73D+03 3.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.22D+03 8.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 3.20D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.35D-03 4.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 5.78D-07 4.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 6.90D-11 1.26D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.03D-14 1.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 675 with 144 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 272.17 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">410.736 18.172 276.689 1.245 0.144 129.086</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">871.415 18.838 617.081 -1.482 5.195 212.941</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">PT7023.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T01:49:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.81637 -18.81549 -18.80129 -18.80098 -18.78401 -14.22742 -14.21331 -14.09166 -14.06315 -10.01252 -10.00092 -9.98673 -9.97718 -9.96606 -9.96261 -9.96228 -9.95729 -9.94747 -9.94239 -9.93508 -9.91934 -9.90846 -9.90714 -9.90015 -9.89350 -1.12191 -1.11014 -0.97504 -0.96256 -0.95818 -0.95481 -0.85791 -0.82018 -0.77816 -0.75388 -0.75224 -0.73352 -0.70049 -0.68054 -0.67539 -0.64852 -0.63473 -0.61475 -0.59154 -0.58188 -0.56645 -0.55233 -0.53513 -0.53201 -0.52095 -0.50018 -0.48527 -0.48410 -0.48133 -0.47697 -0.47092 -0.45060 -0.44909 -0.44265 -0.43445 -0.42873 -0.42664 -0.42175 -0.41680 -0.40847 -0.40182 -0.39585 -0.38603 -0.37878 -0.36733 -0.36275 -0.35861 -0.35225 -0.34890 -0.33869 -0.32783 -0.32194 -0.31428 -0.31022 -0.29995 -0.29575 -0.29194 -0.28538 -0.28342 -0.27995 -0.27522 -0.26795 -0.26400 -0.25883 -0.24564 -0.24016 -0.23225 -0.21779</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.15436 -0.13950 -0.08104 -0.06321 -0.03961 0.02726 0.02980 0.04726 0.06131 0.06647 0.06972 0.07179 0.07703 0.08509 0.08711 0.09338 0.09497 0.10454 0.10771 0.11267 0.11860 0.12381 0.12934 0.13010 0.13670 0.13840 0.13946 0.14648 0.14788 0.15251 0.15757 0.16289 0.16685 0.16892 0.17011 0.17410 0.17650 0.18090 0.18979 0.19661 0.19977 0.20426 0.20737 0.21372 0.21813 0.22374 0.23237 0.23668 0.24049 0.25027 0.25316 0.26197 0.26697 0.27130 0.27303 0.28143 0.28310 0.28813 0.29450 0.29926 0.30169 0.30646 0.31177 0.31419 0.31623 0.32251 0.32994 0.33900 0.34158 0.34447 0.35049 0.35666 0.35889 0.36326 0.36868 0.37030 0.37319 0.38235 0.39483 0.40350 0.40983 0.41280 0.43115 0.43386 0.44247 0.45715 0.46329 0.46677 0.46989 0.47741 0.49037 0.49215 0.50407 0.51343 0.52378 0.53098 0.53903 0.54090 0.54638 0.55431 0.56054 0.57138 0.57715 0.58790 0.59531 0.60502 0.61125 0.62911 0.64391 0.65579 0.66063 0.67288 0.67669 0.68112 0.68534 0.71058 0.72405 0.73902 0.78791 0.78995 0.81242 0.81969 0.83356 0.84302 0.85878 0.86618 0.88059 0.89359 0.90792 0.91693 0.92551 0.93509 0.94010 0.94865 0.96335 0.97502 0.99799 1.00500 1.01848 1.02994 1.03777 1.05121 1.06048 1.06523 1.06861 1.07907 1.08149 1.08974 1.09798 1.10757 1.11917 1.13434 1.14278 1.15621 1.16304 1.19329 1.22506 1.23007 1.24000 1.25848 1.27884 1.31465 1.32894 1.34086 1.37575 1.38125 1.43122 1.44306 1.47497 1.51968 1.53940 1.57156 1.61596 1.71717 1.74287 1.77636 22.21111 22.40571 22.52307 22.52788 22.53947 22.54422 22.56909 22.58391 22.61165 22.62773 22.64695 22.65214 22.66271 22.67339 22.70243 22.73019 31.32335 31.35174 31.47107 31.53590 41.44434 41.44792 41.51482 41.53865 41.56445</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O N N N N C C C C C C C C C C C C C C C C 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="47">-0.222196 -0.187435 -0.272995 -0.212292 -0.206750 0.001676 -0.431107 0.023479 0.015727 -0.122877 -0.171736 0.049960 -0.367158 -0.396109 -0.385586 -0.393488 -0.373594 -0.699718 -0.696295 0.298937 0.256297 -0.293724 -0.498606 -0.367024 0.446564 0.249446 0.212465 0.249797 0.193293 0.203928 0.215014 0.233179 0.201243 0.231893 0.218290 0.205741 0.195778 0.229664 0.226394 0.215535 0.220783 0.212449 0.212378 0.353251 0.297673 0.335560 0.292298</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.222196 -0.187435 -0.272995 -0.212292 -0.206750 0.001676 -0.077855 0.023479 0.015727 0.126569 0.040729 0.049960 0.075932 0.022833 0.048836 0.056695 0.027925 -0.028125 -0.050686 0.298937 0.256297 0.003949 -0.163046 -0.074726 0.446564</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.12751976e+00 5.80222336e-01 5.87741061e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.10735980e+02 1.81717526e+01 2.76689103e+02 1.24529393e+00 1.44012466e-01 1.29085555e+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">-8.7978 -4.5223 -0.0003 0.0004 0.0004 2.8377 12.5014 17.8548 37.6072</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">10.9978 17.6896 37.5659 38.6459 56.6380 59.8435 61.6407 77.2247 77.8111 99.3403 116.0805 137.3218 146.8456 163.7479 167.7993 185.7725 203.2281 225.5534 231.7992 267.6981 275.3881 285.9578 308.1755 314.4916 329.8680 351.0664 375.7162 383.7387 412.2195 430.3527 454.8806 477.1978 508.4640 514.8578 524.0096 559.6854 603.7413 641.1537 651.7445 660.9509 676.2128 702.2676 705.6361 724.7895 731.4508 749.1600 757.8680 786.5572 819.5613 835.6256 842.1598 861.4325 863.0994 876.9891 889.0367 902.3118 948.1304 961.6696 963.6884 975.7348 1010.6016 1015.3059 1025.4152 1034.1665 1044.8095 1052.4193 1057.9303 1096.1049 1098.1030 1103.0651 1118.5003 1127.3846 1134.9815 1136.2531 1165.7720 1192.1657 1210.7477 1214.6481 1228.8172 1232.9249 1243.5753 1265.1705 1277.1372 1282.3999 1286.6602 1297.0899 1298.6563 1305.5960 1320.1746 1333.8342 1342.9327 1346.0220 1358.3018 1360.8652 1373.5887 1388.6288 1390.9913 1397.7828 1448.1654 1456.7639 1460.9474 1464.9851 1470.5114 1472.5714 1477.2558 1479.5093 1482.2819 1483.6711 1485.7102 1513.6380 1568.4350 1579.3417 1623.3769 2932.8408 2945.5665 2949.6777 2966.5457 2974.9184 2979.1361 2980.4877 2983.8338 2987.4145 3012.4045 3040.8772 3048.1585 3072.0035 3076.5940 3077.0410 3080.4779 3083.4191 3096.3366 3179.8852 3188.7444 3201.2884 3230.6752</array>
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      </module>
   </module>
</module>
