<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055228</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.0217"
                        y3="-1.1058"
                        z3="0.8665"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.1384"
                        y3="-0.4888"
                        z3="0.1034"/>
                  <atom elementType="N" id="a3" x3="0.2483" y3="1.8515" z3="1.3433"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2540"
                        y3="0.7992"
                        z3="-0.1894"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0329"
                        y3="-2.5123"
                        z3="0.6318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.3305"
                        y3="-0.9178"
                        z3="-1.2438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.4168"
                        y3="-0.3034"
                        z3="-0.1617"/>
                  <atom elementType="C" id="a8" x3="1.4903" y3="1.2566" z3="1.0291"/>
                  <atom elementType="C" id="a9" x3="3.9416" y3="0.0840" z3="0.4063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5497"
                        y3="0.6484"
                        z3="-0.6981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9994"
                        y3="-3.1744"
                        z3="1.6020"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6199"
                        y3="-3.0558"
                        z3="0.7798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6702"
                        y3="1.9784"
                        z3="1.2011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5333"
                        y3="-0.0504"
                        z3="0.5468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8968"
                        y3="1.3918"
                        z3="0.8893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7599"
                        y3="-0.6371"
                        z3="0.2352"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.5636"
                        y3="-2.4208"
                        z3="-1.2625"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.4988"
                        y3="-0.1554"
                        z3="-1.8502"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.0039"
                        y3="1.6278"
                        z3="0.7900"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.7048"
                        y3="-0.4432"
                        z3="-0.6782"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.9707"
                        y3="1.4608"
                        z3="-1.7509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.1258"
                        y3="0.3691"
                        z3="-1.7312"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.2589"
                        y3="1.3212"
                        z3="-2.2675"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.1130"
                        y3="2.4762"
                        z3="1.4088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3626"
                        y3="-2.7433"
                        z3="-0.3904"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4469"
                        y3="-0.7007"
                        z3="-1.8595"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0325"
                        y3="-4.2580"
                        z3="1.4527"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.0116"
                        y3="-2.7765"
                        z3="1.4797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7078"
                        y3="-2.9736"
                        z3="2.6389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.5905"
                        y3="-4.1393"
                        z3="0.6302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9529"
                        y3="-2.5865"
                        z3="0.0490"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.2136"
                        y3="-2.8259"
                        z3="1.7708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.8140"
                        y3="1.9585"
                        z3="1.0240"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.7772"
                        y3="-1.6624"
                        z3="-0.1227"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.6487"
                        y3="2.9987"
                        z3="1.5753"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.6406"
                        y3="-0.6563"
                        z3="0.4370"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.3402"
                        y3="2.6266"
                        z3="1.9956"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7192"
                        y3="-2.7864"
                        z3="-2.2821"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7114"
                        y3="-2.9539"
                        z3="-0.8291"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4386"
                        y3="-2.6865"
                        z3="-0.6589"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.6787"
                        y3="-0.4582"
                        z3="-2.8861"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.3037"
                        y3="0.9222"
                        z3="-1.8302"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.4149"
                        y3="-0.3198"
                        z3="-1.2722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.3986"
                        y3="-1.1707"
                        z3="-0.2676"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.3026"
                        y3="2.2053"
                        z3="-2.1762"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.1296"
                        y3="0.2622"
                        z3="-2.1319"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.5870"
                        y3="1.9540"
                        z3="-3.0868"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.5240"
                        y3="3.1551"
                        z3="0.6566"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.9064"
                        y3="1.8331"
                        z3="1.7988"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.7336"
                        y3="3.0792"
                        z3="2.2389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;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-13782.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=000055228.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000055228</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 7 6 9 8 19 37 10 19 11 12 25 17 18 26 10 20 13 14 15 16 21 27 28 29 30 31 32 15 35 16 36 33 34 38 39 40 41 42 43 24 22 44 23 45 23 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.426 1.3628 1.4268 1.3609 1.4125 1.3872 1.0172 1.4001 1.307 1.5211 1.5211 1.0986 1.5211 1.5212 1.0986 1.3948 1.3947 1.3938 1.3938 1.3949 1.3949 1.3949 1.0943 1.0945 1.0957 1.0942 1.0951 1.0955 1.3949 1.087 1.3949 1.0845 1.0865 1.0861 1.0943 1.0947 1.0957 1.0941 1.0953 1.0956 1.5274 1.3949 1.0859 1.3949 1.087 1.3949 1.0861 1.086 1.0934 1.0932 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 6 8 8 19 10 1 1 1 11 11 12 2 2 2 17 17 18 1 1 10 3 3 13 2 2 15 4 4 7 5 5 5 27 27 28 5 5 5 30 30 31 8 8 15 8 8 16 9 9 13 9 9 14 6 6 6 38 38 39 6 6 6 41 41 42 3 3 4 7 7 22 10 10 23 20 20 23 21 21 22 19 19 19 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 9 19 37 37 19 11 12 25 12 25 25 17 18 26 18 26 26 10 20 20 13 14 14 15 16 16 7 21 21 27 28 29 28 29 29 30 31 32 31 32 32 15 35 35 16 36 36 13 33 33 14 34 34 38 39 40 39 40 40 41 42 43 42 43 43 4 24 24 22 44 44 23 45 45 23 46 46 22 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">117.0196 117.0701 129.5757 112.5894 117.4014 121.1717 109.2285 109.2144 111.2776 111.8785 108.1347 107.1078 109.228 109.2144 111.1893 111.8786 108.1572 107.1732 120.7776 119.2175 120.0049 119.9193 119.9359 120.1448 119.9951 120.0073 119.9975 120.6017 119.3938 120.0045 111.297 110.9845 110.7772 108.4679 108.5799 106.5742 111.4365 110.3489 110.9506 108.4673 108.7562 106.7304 119.9345 120.7859 119.2794 119.9219 122.2453 117.7894 119.9942 120.3201 119.6857 120.007 120.9939 118.9901 111.3075 110.9186 110.8068 108.4751 108.5852 106.5886 111.4077 110.427 110.8967 108.5934 108.6914 106.6746 125.0195 113.8493 121.1165 119.9924 121.141 118.8632 119.9978 120.579 119.4232 120.0093 120.0078 119.9827 119.9911 120.0062 120.0026 109.8233 110.168 111.2098 109.7463 108.0672 107.7743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">7 7 7 5 5 9 9 9 6 6 19 19 37 37 8 8 37 37 19 19 10 10 1 1 1 12 12 12 25 25 25 1 1 1 11 11 11 25 25 25 2 2 2 18 18 18 26 26 26 2 2 2 17 17 17 26 26 26 1 1 20 20 1 1 10 10 3 3 14 14 3 3 13 13 2 2 16 16 2 2 15 15 4 4 7 7 8 8 35 35 8 8 36 36 3 3 3 4 4 4 7 7 44 44 10 10 45 45 20 20 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">5 5 5 7 7 6 6 6 9 9 8 8 8 8 19 19 19 19 10 10 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">11 12 25 10 20 17 18 26 15 16 13 14 13 14 4 24 4 24 7 21 3 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 4 21 4 21 22 44 22 44 15 35 15 35 16 36 16 36 13 33 13 33 14 34 14 34 23 45 23 45 9 33 9 33 9 34 9 34 48 49 50 48 49 50 23 46 23 46 22 47 22 47 21 47 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-118.6805 118.6699 0.633 -119.9556 59.9943 -118.6803 118.6703 0.6062 -120.0053 60.0657 150.0982 -29.8515 -22.0307 158.0197 -1.4724 179.9134 170.3398 -8.2744 -89.9914 90.0038 -179.1907 -0.6712 -179.8514 59.2406 -58.9427 -58.8095 -179.7175 62.0991 58.9066 -62.0014 179.8153 178.6422 -60.7888 57.2952 57.5922 178.1612 -63.7548 -60.7368 59.8322 177.9162 -179.7835 59.3373 -58.8409 -58.742 -179.6212 62.2006 59.0685 -61.8107 -179.9889 179.9456 -59.2924 58.7381 58.8962 179.6582 -62.3113 -59.501 61.261 179.2914 -0.0376 179.9671 -179.9872 0.0175 -179.9585 0.7178 -0.0081 -179.3319 -179.9186 -0.0276 0.0309 179.922 179.9291 -2.5223 -0.0204 177.5282 -179.9322 0.1093 -0.0032 -179.9617 179.9427 1.0446 0.0137 -178.8844 179.9936 0.0259 -0.011 -179.9788 -0.0191 179.9396 -179.9118 0.047 -0.0019 178.9182 -177.6584 1.2617 115.9463 -123.0564 -3.6256 -62.7281 58.2692 177.7 -0.0078 -179.8422 179.3313 -0.5031 -0.0049 179.9663 179.9633 -0.0655 0.0143 -179.9569 179.8488 -0.1225</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">260</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19306 NPrTT= 97602 LenC2= 15828 LenP2D= 48084.</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= 292 RedAO= T EigKep= 4.72D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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 23 out of a maximum of 260</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="144">0.00062 0.00206 0.00363 0.00467 0.00487 0.00502 0.00520 0.00703 0.01669 0.01766 0.01904 0.01982 0.02097 0.02107 0.02134 0.02139 0.02153 0.02156 0.02156 0.02157 0.02158 0.02160 0.02160 0.02162 0.02171 0.02191 0.02219 0.02244 0.02342 0.03510 0.03826 0.03861 0.04308 0.04451 0.05128 0.05192 0.05571 0.05590 0.05693 0.05705 0.05730 0.05744 0.05760 0.05776 0.06679 0.07250 0.07421 0.07979 0.08042 0.14590 0.15593 0.15915 0.15968 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16004 0.16006 0.16015 0.16022 0.16030 0.16061 0.16076 0.16109 0.16130 0.16168 0.16205 0.16461 0.16986 0.17504 0.19137 0.20360 0.21963 0.21983 0.22597 0.22790 0.23128 0.23552 0.24169 0.24531 0.24610 0.25035 0.25382 0.25762 0.29520 0.29595 0.30250 0.30337 0.30568 0.32116 0.33352 0.33921 0.34122 0.34168 0.34171 0.34184 0.34200 0.34232 0.34253 0.34313 0.34324 0.34336 0.34341 0.34355 0.34418 0.34516 0.34671 0.34817 0.35164 0.35174 0.35238 0.35274 0.35333 0.35432 0.35453 0.35886 0.38290 0.38847 0.41374 0.41821 0.42675 0.42783 0.43451 0.44070 0.44802 0.46077 0.46322 0.46477 0.46586 0.46640 0.46683 0.47038 0.47247 0.48119 0.51918 0.53476 0.56114 0.67147 0.80746</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.60307300D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190769 0.00000280 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000253 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="250">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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</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">0.000140 0.000021 0.009287 0.001908</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">-2.183360e-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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 7 6 9 8 19 37 10 19 11 12 25 17 18 26 10 20 13 14 15 16 21 27 28 29 30 31 32 15 35 16 36 33 34 38 39 40 41 42 43 24 22 44 23 45 23 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.489 1.4102 1.4885 1.4073 1.4228 1.3944 1.0207 1.4118 1.3132 1.5403 1.5331 1.1094 1.5397 1.5324 1.11 1.4373 1.4155 1.4246 1.4179 1.4181 1.4166 1.4205 1.1058 1.1033 1.1049 1.1053 1.1029 1.1045 1.4034 1.0984 1.4129 1.0914 1.0942 1.0941 1.1057 1.1033 1.1044 1.105 1.1032 1.1043 1.5245 1.4143 1.0942 1.4114 1.0952 1.4121 1.0955 1.0953 1.103 1.1043 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 6 8 8 19 10 1 1 1 11 11 12 2 2 2 17 17 18 1 1 10 3 3 13 2 2 15 4 4 7 5 5 5 27 27 28 5 5 5 30 30 31 8 8 15 8 8 16 9 9 13 9 9 14 6 6 6 38 38 39 6 6 6 41 41 42 3 3 4 7 7 22 10 10 23 20 20 23 21 21 22 19 19 19 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 9 19 37 37 19 11 12 25 12 25 25 17 18 26 18 26 26 10 20 20 13 14 14 15 16 16 7 21 21 27 28 29 28 29 29 30 31 32 31 32 32 15 35 35 16 36 36 13 33 33 14 34 34 38 39 40 39 40 40 41 42 43 42 43 43 4 24 24 22 44 44 23 45 45 23 46 46 22 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">119.4617 119.2369 130.5666 114.6196 114.8125 124.1769 110.2468 105.1435 108.3133 112.7665 110.5679 109.5863 110.3312 104.8954 108.5148 112.9186 110.4884 109.4749 115.2799 124.3472 120.3588 117.2465 123.9983 118.755 115.0321 125.7565 119.2015 123.1304 118.6903 117.8453 110.2714 111.8202 109.9861 108.3435 108.1694 108.1472 110.3531 110.5539 110.3141 108.8202 108.5135 108.2237 120.9341 119.9337 119.1322 120.2642 118.4769 121.2587 120.2127 118.6644 121.1221 120.6319 121.2061 118.1618 110.2572 111.7151 109.892 108.2661 108.429 108.192 110.351 110.5891 110.2077 108.7281 108.5929 108.3122 120.9379 113.9862 125.0705 120.4262 120.618 118.9552 121.7521 117.3422 120.9026 119.9259 119.515 120.5588 119.6785 119.8902 120.4294 109.7844 109.3385 112.4669 107.381 108.4334 109.3025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">7 7 7 5 5 9 9 9 6 6 19 19 37 37 8 8 37 37 19 19 10 10 1 1 1 12 12 12 25 25 25 1 1 1 11 11 11 25 25 25 2 2 2 18 18 18 26 26 26 2 2 2 17 17 17 26 26 26 1 1 20 20 1 1 10 10 3 3 14 14 3 3 13 13 2 2 16 16 2 2 15 15 4 4 7 7 8 8 35 35 8 8 36 36 3 3 3 4 4 4 7 7 44 44 10 10 45 45 20 20 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 5 5 7 7 6 6 6 9 9 8 8 8 8 19 19 19 19 10 10 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">11 12 25 10 20 17 18 26 15 16 13 14 13 14 4 24 4 24 7 21 3 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 4 21 4 21 22 44 22 44 15 35 15 35 16 36 16 36 13 33 13 33 14 34 14 34 23 45 23 45 9 33 9 33 9 34 9 34 48 49 50 48 49 50 23 46 23 46 22 47 22 47 21 47 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-85.519 152.6695 35.5796 -169.2783 9.359 -76.9309 161.1788 44.2493 177.0982 -4.0612 179.4428 -0.7018 -1.0105 178.8448 -3.5836 177.2216 176.8704 -2.3244 -63.7135 123.0726 175.8585 -5.0404 178.5548 57.9401 -62.2329 -64.2665 175.1188 54.9459 58.8115 -61.8032 178.0238 -179.4015 -58.9659 60.7003 60.4406 -179.1237 -59.4576 -63.1824 57.2532 176.9193 178.7561 58.3188 -61.7788 -64.2247 175.338 55.2404 58.7584 -61.6789 178.2235 -179.4551 -59.1131 60.6174 60.3593 -179.2987 -59.5683 -63.1856 57.1564 176.8869 4.7003 177.9681 -173.9958 -0.728 -178.7282 1.5583 -0.1563 -179.8698 179.7549 -0.2865 -0.1082 179.8503 -179.6779 0.4315 0.1754 -179.7152 178.7454 -0.9223 -0.1768 -179.8446 -178.5509 1.2714 0.2457 -179.932 174.9502 -4.4156 1.3757 -177.9901 0.1105 179.77 -179.8484 -0.1889 -0.2476 179.9248 179.6398 -0.1877 142.7328 -99.7064 21.9095 -36.4233 81.1374 -157.2467 0.4347 -179.7401 -179.847 -0.0219 -1.1239 179.3673 178.2196 -1.2892 0.1921 179.6982 -179.6312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.0217"
                                 y3="-1.1058"
                                 z3="0.8665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.1384"
                                 y3="-0.4888"
                                 z3="0.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.2483" y3="1.8515" z3="1.3433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.2540"
                                 y3="0.7992"
                                 z3="-0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0329"
                                 y3="-2.5123"
                                 z3="0.6318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.3305"
                                 y3="-0.9178"
                                 z3="-1.2438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.4168"
                                 y3="-0.3034"
                                 z3="-0.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.4903" y3="1.2566" z3="1.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.9416" y3="0.0840" z3="0.4063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5497"
                                 y3="0.6484"
                                 z3="-0.6981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.9994"
                                 y3="-3.1744"
                                 z3="1.6020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6199"
                                 y3="-3.0558"
                                 z3="0.7798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6702"
                                 y3="1.9784"
                                 z3="1.2011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5333"
                                 y3="-0.0504"
                                 z3="0.5468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8968"
                                 y3="1.3918"
                                 z3="0.8893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.7599"
                                 y3="-0.6371"
                                 z3="0.2352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.5636"
                                 y3="-2.4208"
                                 z3="-1.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.4988"
                                 y3="-0.1554"
                                 z3="-1.8502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.0039"
                                 y3="1.6278"
                                 z3="0.7900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.7048"
                                 y3="-0.4432"
                                 z3="-0.6782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.9707"
                                 y3="1.4608"
                                 z3="-1.7509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.1258"
                                 y3="0.3691"
                                 z3="-1.7312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.2589"
                                 y3="1.3212"
                                 z3="-2.2675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.1130"
                                 y3="2.4762"
                                 z3="1.4088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3626"
                                 y3="-2.7433"
                                 z3="-0.3904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.4469"
                                 y3="-0.7007"
                                 z3="-1.8595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.0325"
                                 y3="-4.2580"
                                 z3="1.4527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.0116"
                                 y3="-2.7765"
                                 z3="1.4797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.7078"
                                 y3="-2.9736"
                                 z3="2.6389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.5905"
                                 y3="-4.1393"
                                 z3="0.6302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.9529"
                                 y3="-2.5865"
                                 z3="0.0490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.2136"
                                 y3="-2.8259"
                                 z3="1.7708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.8140"
                                 y3="1.9585"
                                 z3="1.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.7772"
                                 y3="-1.6624"
                                 z3="-0.1227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.6487"
                                 y3="2.9987"
                                 z3="1.5753">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.6406"
                                 y3="-0.6563"
                                 z3="0.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.3402"
                                 y3="2.6266"
                                 z3="1.9956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.7192"
                                 y3="-2.7864"
                                 z3="-2.2821">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.7114"
                                 y3="-2.9539"
                                 z3="-0.8291">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.4386"
                                 y3="-2.6865"
                                 z3="-0.6589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.6787"
                                 y3="-0.4582"
                                 z3="-2.8861">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.3037"
                                 y3="0.9222"
                                 z3="-1.8302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.4149"
                                 y3="-0.3198"
                                 z3="-1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.3986"
                                 y3="-1.1707"
                                 z3="-0.2676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.3026"
                                 y3="2.2053"
                                 z3="-2.1762">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.1296"
                                 y3="0.2622"
                                 z3="-2.1319">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.5870"
                                 y3="1.9540"
                                 z3="-3.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.5240"
                                 y3="3.1551"
                                 z3="0.6566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.9064"
                                 y3="1.8331"
                                 z3="1.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.7336"
                                 y3="3.0792"
                                 z3="2.2389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;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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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3779862 0.1037979 0.0954422</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                     </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="292">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4007 0.8915 0.0466</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9785</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.6992 -125.1040 -141.4887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8425 -7.0820 6.7771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9353 10.6600 -5.7247 3.8425 -7.0820 6.7771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.4752 39.1333 0.8143 -10.0166 -9.9494 -58.7661 -1.4132 29.9738 19.9555 24.0667</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11711.7503 -2482.1355 -1412.3686 114.0897 -5.6732 76.1499 48.4496 95.3203 3.1664 -2321.7660 -2175.1420 -617.3874 37.1469 58.2643 -48.4651</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.899933"
                                 y3="-1.196729"
                                 z3="0.7447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.529511"
                                 y3="0.28378"
                                 z3="-0.40275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.278895"
                                 y3="1.32604"
                                 z3="1.468335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.168259"
                                 y3="0.759241"
                                 z3="-0.302597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.621127"
                                 y3="-2.425593"
                                 z3="1.176858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.83833"
                                 y3="-0.353925"
                                 z3="-1.71185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.320233"
                                 y3="-0.518596"
                                 z3="-0.418164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
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                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
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                           <bond atomRefs2="a22 a46" order="S"/>
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                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.522257 4.685078 2.436560 4.941930 8.760136 2.447654 5.269994 7.290990 1.420528 5.634832 6.000470 6.665397 4.891575 7.548109 6.044457 8.940396 10.143208 3.496893 2.816461 0.000000 3.775162 10.548462 6.512526 4.265639 4.360745 10.697900 2.455925 7.245548 9.323391 2.858236 4.757384 5.753748 8.656290 6.889890 9.588186 8.035181 10.621531 12.142594 5.176957 1.414317 2.441197 0.000000 4.243359 9.813213 6.021989 3.742582 5.187203 9.948181 2.835628 6.648373 8.616345 2.473859 5.720109 6.448650 8.053707 6.222030 8.927773 7.323677 10.043251 11.331879 4.759843 2.446808 1.411367 1.412068 0.000000 3.084169 8.088624 2.448774 2.519755 4.317261 8.943853 3.327699 3.841259 6.682043 2.985219 4.525076 4.831169 4.828402 4.615510 6.169669 6.009889 9.163874 10.305763 1.524455 4.516210 4.039023 5.258311 5.060182 0.000000 2.118005 10.036264 6.145183 4.688985 1.109441 10.314374 2.630624 6.830660 8.835918 3.971998 2.191792 2.172965 8.031034 6.686032 8.944390 7.763697 9.797001 11.846625 5.135130 2.645754 4.929781 3.970887 4.945438 5.151404 0.000000 8.802287 2.120696 6.420220 6.750439 9.865765 1.110032 8.774576 5.060918 2.675238 7.788990 11.209264 9.550664 5.036490 4.048746 4.038597 2.691540 2.190737 2.171337 7.147314 9.833646 8.046109 10.028429 9.196583 8.641055 10.014289 0.000000 3.445517 11.720583 7.164734 6.218731 2.185252 12.221403 4.225802 8.139038 10.453514 5.587391 1.105769 2.852141 9.168968 8.379058 10.261083 9.567102 11.748351 13.738012 6.200049 4.170420 6.605255 5.479709 6.571803 5.600491 2.527765 12.022505 0.000000 2.749706 11.353461 6.420111 5.190380 2.202941 11.865197 3.054754 7.516974 10.020409 4.351572 1.103291 3.521811 8.668384 7.752312 9.838445 9.047766 11.588653 13.376545 5.245531 2.871214 5.202958 4.068246 5.098391 4.530547 2.568807 11.534473 1.791052 0.000000 2.756527 10.745442 5.775235 5.200602 2.180937 11.417381 3.716970 6.896234 9.418292 4.822470 1.104877 2.774273 7.847605 7.373053 9.048418 8.645557 11.121136 12.901655 4.877889 4.140960 5.981779 5.455071 6.253326 4.051548 3.104547 11.240361 1.790369 1.788111 0.000000 3.382097 10.032448 6.490809 5.899624 2.179698 10.465461 4.583750 7.087528 8.911990 5.713553 2.820856 1.105332 7.962463 7.198938 8.820397 8.140881 9.773728 11.953509 5.906211 5.042155 6.951599 6.426682 7.266382 5.841467 2.535924 10.433613 2.666836 3.850927 3.119809 0.000000 2.633383 8.344525 5.208991 4.569386 2.180406 8.717445 3.784410 5.586532 7.237325 4.606079 3.514088 1.102884 6.526496 5.523069 7.283278 6.401760 8.057246 10.219145 4.730378 4.567655 5.869320 5.851341 6.408465 5.091938 2.499137 8.651702 3.852936 4.360689 3.788269 1.795729 0.000000 2.645197 8.903015 4.914256 4.767695 2.178569 9.535878 4.050992 5.626881 7.696027 4.897955 2.812145 1.104490 6.426239 5.996625 7.409049 7.042926 9.045598 11.004731 4.470105 4.936359 6.276710 6.311565 6.883582 4.346010 3.092705 9.527200 3.224792 3.803454 2.572640 1.793586 1.788333 0.000000 8.225922 2.557964 4.610488 6.437648 9.281292 4.044170 8.688006 3.457833 2.167222 7.838648 10.263634 8.709140 2.180370 3.922484 1.094161 3.429781 4.755201 4.729734 5.945575 10.063357 8.608335 10.654322 9.995648 7.000263 9.903780 4.519245 11.107912 10.747080 9.851215 9.607906 8.134653 8.166196 0.000000 6.666846 2.813413 4.660540 4.705676 7.748155 2.677204 6.648540 3.432656 2.193075 5.722875 9.085788 7.521535 3.909329 2.156974 3.447021 1.094065 2.953122 4.140756 5.198653 7.734608 6.115581 8.021686 7.289152 6.715161 7.906899 2.142493 9.911830 9.395454 9.150430 8.446504 6.661575 7.538777 4.346113 0.000000 6.513534 4.545661 2.642727 4.906470 7.617961 5.894824 7.045002 2.190382 3.435945 6.286297 8.352977 7.211251 1.098410 3.444736 2.162612 3.913908 6.425781 6.900375 4.031163 8.450890 7.206866 9.135558 8.585078 4.767168 8.402780 6.057238 9.254747 8.775612 7.804926 8.168170 6.901758 6.517098 2.503762 5.007734 0.000000 4.403644 4.692319 2.742767 2.210811 5.669787 5.054502 4.305237 2.162727 3.453382 3.311961 6.871864 5.739440 3.429295 1.091374 3.919677 2.188113 5.236219 6.506962 2.833758 5.493778 3.921129 5.873347 5.204934 4.351607 5.939570 4.566092 7.795990 7.073174 6.915642 6.781686 5.102818 5.728568 5.013766 2.495816 4.339218 0.000000 4.633893 6.105184 1.020683 3.232708 5.830666 7.204765 5.109467 2.067870 4.750908 4.451376 6.383753 5.751865 2.523126 3.376129 3.924240 4.522632 7.573555 8.440102 2.044650 6.483944 5.474530 7.205712 6.773243 2.486975 6.674195 7.102395 7.366093 6.675023 5.829329 6.777313 5.676386 5.077250 4.622035 5.483691 2.285043 3.741261 0.000000 9.411994 3.445502 7.797555 7.985647 10.171477 2.184506 9.573426 6.479461 4.159126 8.892535 11.634552 9.602174 6.469634 5.429778 5.452482 4.151908 1.105665 2.853362 8.451476 10.548671 9.308591 10.897772 10.317751 9.926737 10.191584 2.525739 12.271087 12.113680 11.765376 10.289690 8.569740 9.709702 5.825934 3.478076 7.463572 5.820847 8.490091 0.000000 7.813506 2.751907 6.181566 6.504824 8.578554 2.201169 8.105733 4.910036 2.937861 7.488542 10.005287 7.958690 4.965656 3.951119 4.130740 2.815549 1.103333 3.521695 6.861556 9.180257 8.092492 9.674346 9.176466 8.294519 8.704083 2.565089 10.658613 10.527331 10.071066 8.685385 6.961907 7.990628 4.670083 2.405921 5.954374 4.413354 6.854455 1.790127 0.000000 9.396882 2.752053 7.409539 8.086096 10.120239 2.178904 9.785169 6.067360 3.602685 9.160364 11.509977 9.357302 5.728086 5.349945 4.593099 4.097209 1.104420 2.776808 8.282180 10.906512 9.793094 11.435669 10.920511 9.665862 10.309755 3.102734 12.133557 12.097682 11.490551 10.023737 8.379946 9.286245 4.726997 3.876236 6.579697 5.998782 7.928379 1.792847 1.788281 0.000000 11.183085 3.377923 8.749644 9.257214 12.148868 2.178797 11.233965 7.341667 4.601075 10.301323 13.530143 11.675647 7.010283 6.475780 5.749440 5.070171 2.821894 1.105015 9.590943 12.278016 10.556914 12.482990 11.668782 11.060850 12.274318 2.533729 14.282967 13.928487 13.548719 12.470800 10.718817 11.640836 5.804576 4.596091 7.904950 7.061827 9.324520 2.668297 3.850531 3.123455 0.000000 10.933973 2.629563 7.956076 8.768320 12.030310 2.180487 10.983114 6.564432 3.852854 9.932977 13.303039 11.616099 6.036754 5.941158 4.749786 4.614050 3.515286 1.103245 8.925762 12.120117 10.197395 12.322828 11.418030 10.326137 12.290099 2.497142 14.138622 13.661084 13.202621 12.496925 10.759270 11.441750 4.663165 4.463250 6.823058 6.682646 8.413223 3.853595 4.359949 3.790926 1.794732 0.000000 11.056656 2.637112 8.302854 9.236603 11.992014 2.176417 11.301827 6.884556 4.037438 10.423637 13.305759 11.365216 6.246938 6.315266 4.871738 4.944783 2.813149 1.104274 9.333902 12.473150 10.880368 12.844215 12.097998 10.715829 12.260100 3.090526 14.047876 13.795639 13.193393 12.143631 10.461607 11.180110 4.648196 4.831672 6.992765 7.112070 8.714891 3.226498 3.804296 2.575508 1.794048 1.789450 0.000000 2.777528 10.892938 6.592060 4.683454 2.640886 11.142320 2.185989 7.432873 9.634709 3.470760 2.865474 4.120907 8.766867 7.256047 9.767580 8.443502 10.843404 12.655406 5.304586 1.094203 3.910547 2.167024 3.431078 5.138280 2.148343 10.655122 3.402518 2.296881 3.784329 4.576917 4.471988 4.793891 10.787751 8.540135 9.138887 6.349536 7.156339 11.192205 9.798918 11.506325 13.056140 12.962939 13.211318 0.000000 4.558302 8.048034 4.612592 2.616239 5.888695 8.273132 3.430179 5.034649 6.867215 2.155564 6.617613 6.827421 6.369733 4.594865 7.166628 5.652563 8.620351 9.579697 3.629885 3.911217 1.095188 3.440598 2.186112 4.355356 5.930473 7.490580 7.618451 6.219886 6.873998 7.826334 6.612103 7.020401 8.208714 5.707005 6.953634 3.694779 5.421234 8.984609 7.867856 9.516146 9.990390 9.540428 10.369821 5.005320 0.000000 4.667131 11.572291 7.602257 5.360817 5.009389 11.660755 3.443706 8.337933 10.371288 3.953688 5.246919 6.445828 9.749981 7.951264 10.669931 9.061651 11.545279 13.097753 6.258394 2.174160 3.438653 1.095485 2.183342 6.255379 4.475909 10.966726 5.813447 4.459736 6.040275 6.989413 6.594899 7.081803 11.739525 8.990909 10.228345 6.918613 8.278658 11.762731 10.598808 12.373425 13.390428 13.291433 13.818879 2.483744 4.355005 0.000000 5.338249 10.351764 6.842270 4.610434 6.261114 10.406713 3.930938 7.395932 9.213821 3.459862 6.750383 7.530508 8.779339 6.897308 9.591663 7.910771 10.579397 11.727206 5.636457 3.442600 2.175431 2.181837 1.095334 5.957463 5.963525 9.574770 7.571523 6.064293 7.294063 8.331043 7.463325 7.978178 10.654423 7.796392 9.338125 5.884861 7.599185 10.786641 9.774956 11.511183 12.005938 11.758516 12.557388 4.337712 2.519792 2.523800 0.000000 3.306453 8.819812 3.298350 2.733537 4.537665 9.593395 3.137264 4.625216 7.418990 2.754900 4.585467 5.353074 5.694288 5.231843 7.002071 6.637515 9.861246 10.951570 2.163060 4.090250 3.523229 4.629338 4.389369 1.102987 5.245820 9.183386 5.679811 4.322472 4.242711 6.328384 5.671350 5.020612 7.865434 7.247340 5.684537 4.806430 3.433227 10.560405 8.996702 10.443853 11.659325 10.928294 11.441232 4.774225 3.879227 5.571509 5.214272 0.000000 2.462931 8.534585 3.031991 2.981652 3.456152 9.363997 3.092860 4.356994 7.138719 3.233436 3.557739 3.913836 5.318344 5.084188 6.637785 6.457012 9.413960 10.773391 2.158303 4.241741 4.461061 5.228971 5.319990 1.104264 4.402299 9.128863 4.598318 3.718180 2.999550 4.865252 4.334746 3.378688 7.455172 7.133131 5.241411 4.787507 3.039278 10.168042 8.477452 9.856729 11.513927 10.891593 11.126272 4.656006 4.986390 6.172013 6.310724 1.778670 0.000000 4.104191 8.175140 2.563138 3.393893 5.238474 9.173554 4.431027 3.968468 6.790694 4.027889 5.313096 5.596132 4.675181 4.998500 6.069389 6.326907 9.499285 10.455912 2.198200 5.594300 4.984008 6.299387 6.036989 1.104886 6.145269 8.938853 6.344484 5.359175 4.665279 6.566805 5.887485 4.943952 6.774725 7.149489 4.377787 4.948281 2.169807 10.337576 8.697017 9.931079 11.285736 10.403354 10.805757 6.185137 5.155712 7.277848 6.870346 1.791103 1.801884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3914605 0.0921205 0.0889519</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= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19306 NPrTT= 97602 LenC2= 15482 LenP2D= 46871.</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= 292 RedAO= T EigKep= 5.01D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 278 278 278 278 278 MxSgAt= 50 MxSgA2= 50.</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">-1035.75849178268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.90490502055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146413237864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.16686731163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261962291086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.24879973392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.918067577718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.14121852144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.892418787524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26154690954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120328388104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26206950168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000522592140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26234317801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000273676328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26239035502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047177012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259724154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206886517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259706967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000171874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259807655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001006887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259818790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259829836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259830139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259830163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259830171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.26259830169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1036.26259830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.032525686864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.396211263409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.336028482423e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277946 IEndB=      277946 NGot=   939524096 MDV=    24246120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246120 LenY=    24160415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.57642132e-01 3.50727116e-01 1.83183255e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016894607 0.013685978 0.028015699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029137076 0.001894143 0.019417833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004787890 0.004796162 0.002891023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023600983 -0.004573571 0.005224749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125236 -0.034144350 0.000567082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009035642 -0.014509820 -0.029752808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019734103 -0.001511826 -0.011299390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020718089 -0.001604351 -0.004199579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012651664 0.004856966 0.002289106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021923149 0.010956328 0.007520401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004818486 0.000017021 0.005527348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008556060 0.002819051 0.001177876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005960746 0.008022688 0.005020227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291777 -0.019980500 -0.004796719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007162847 0.009084317 0.005892335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011110992 -0.004023040 -0.001018472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000499395 -0.006567046 0.003118156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005481950 0.006312703 0.002616707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014863955 0.004929187 0.001086648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010866086 -0.001859078 -0.005891049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005364862 0.009601391 -0.011410638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012589087 -0.001852066 -0.004715851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001782698 0.006891488 -0.009197910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010130740 0.001078621 0.003822674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004035181 0.003946971 -0.008029956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009341749 0.002739652 0.000068845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000155365 -0.006764010 -0.000886063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006761464 0.001648740 -0.001848832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003433571 0.000527061 0.005610802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562096 -0.007041362 -0.000831976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003412640 0.002352967 -0.005474648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584176 0.000401450 0.006723069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967118 0.000631990 -0.000150257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002178917 -0.005680028 -0.001644045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148678 0.006809052 0.001709101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007256064 0.003269366 -0.000914730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007275287 0.003162846 0.001521461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001181673 -0.002082209 -0.006454912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005941206 -0.003376134 0.001442752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005968720 -0.000212976 0.002567703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686309 -0.002235256 -0.006511810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001960286 0.006489774 -0.001311595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005027377 -0.002985040 0.003117613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001864581 -0.005083200 0.004827534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006202977 0.002097245 -0.000180612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006280128 -0.000756183 -0.002088128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001751097 0.003985094 -0.005168649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005330292 0.002369397 -0.003870757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005551301 -0.003015565 0.000027504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001172491 0.004479961 0.005845140</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034144350</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008508823</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">-1036.29785874022</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787849109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019750866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787828335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787856137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787856571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787856816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787856824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29787856825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1036.29787857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.031001551714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.315386341960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.296678350350e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277946 IEndB=      277946 NGot=   939524096 MDV=    24246120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246120 LenY=    24160415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="292">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-18.778210 -18.774383 -14.030789 -13.970334 -9.977268 -9.960608 -9.956122 -9.950917 -9.949916 -9.938801 -9.926389 -9.902598 -9.896021 -9.895692 -9.895359 -9.895065 -9.892424 -9.891971 -9.888470 -9.888080 -9.888054 -9.887556 -9.885792 -9.884902 -0.952518 -0.948765 -0.885531 -0.820735 -0.764619 -0.751932 -0.716724 -0.714196 -0.684139 -0.669460 -0.657854 -0.647307 -0.639020 -0.625771 -0.621466 -0.573528 -0.564238 -0.560846 -0.538663 -0.516346 -0.510567 -0.501484 -0.483426 -0.470451 -0.464951 -0.443110 -0.418098 -0.409540 -0.407202 -0.406515 -0.398268 -0.395176 -0.388271 -0.385229 -0.383204 -0.374712 -0.368994 -0.365266 -0.361920 -0.351044 -0.349998 -0.344794 -0.344027 -0.341306 -0.338010 -0.328715 -0.323596 -0.321775 -0.316931 -0.314814 -0.310781 -0.302592 -0.298963 -0.298031 -0.269999 -0.264300 -0.262724 -0.259957 -0.240611 -0.219159 -0.211730 -0.193042 -0.167925 -0.155914 -0.037620 -0.029126 -0.016289 -0.008292 0.021401 0.049484 0.063091 0.069693 0.081997 0.093596 0.096171 0.098045 0.101935 0.109103 0.109343 0.119874 0.121186 0.125271 0.126890 0.136763 0.138841 0.141367 0.145577 0.147789 0.153954 0.155417 0.157647 0.163563 0.164817 0.171857 0.173299 0.174942 0.180902 0.182982 0.185817 0.190354 0.191579 0.194616 0.199946 0.200757 0.207173 0.212565 0.221134 0.228130 0.233669 0.235392 0.241794 0.255373 0.258450 0.262782 0.265928 0.267644 0.270377 0.279300 0.283238 0.288809 0.294280 0.300520 0.302783 0.305921 0.309413 0.317460 0.320142 0.323932 0.325588 0.330610 0.334097 0.337077 0.339341 0.353476 0.358958 0.363602 0.364461 0.367819 0.374454 0.375333 0.380783 0.386394 0.389482 0.394572 0.394976 0.401978 0.406447 0.408908 0.413768 0.416173 0.416767 0.421997 0.437441 0.439678 0.445628 0.450358 0.459064 0.459661 0.466360 0.472084 0.481832 0.487810 0.489410 0.507337 0.518707 0.524462 0.534411 0.550554 0.562687 0.575810 0.588977 0.595666 0.609587 0.613595 0.625840 0.633456 0.646956 0.656437 0.661521 0.671000 0.690271 0.703898 0.720568 0.730889 0.745353 0.791307 0.809112 0.832884 0.835857 0.843060 0.851020 0.857577 0.881798 0.895083 0.922224 0.926167 0.934242 0.941306 0.943415 0.952082 0.966344 0.970834 0.974498 0.983604 0.989207 0.999288 1.006022 1.019539 1.025170 1.045132 1.057651 1.061311 1.064349 1.074333 1.091361 1.100449 1.109414 1.119415 1.125284 1.125707 1.137279 1.150899 1.153079 1.176003 1.186508 1.193769 1.212863 1.233183 1.250556 1.260556 1.266575 1.269951 1.272792 1.277745 1.289355 1.322961 1.351841 1.405179 1.464930 1.468522 1.511231 1.552367 1.832834 1.852177 22.292802 22.327451 22.464494 22.492187 22.493602 22.563143 22.567655 22.587539 22.597751 22.623932 22.627651 22.632954 22.638206 22.640124 22.641630 22.677443 22.694111 22.728004 22.791900 22.796203 31.512470 31.596521 41.590231 41.597399</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">29.115981 29.116106 22.045085 22.045102 15.958639 15.960916 15.960935 15.956076 15.957001 15.956837 15.955159 15.954924 15.954881 15.954542 15.954577 15.954640 15.956180 15.955938 15.955949 15.953983 15.956070 15.954955 15.956237 15.956089 2.494053 2.507643 1.886710 1.917044 1.556797 1.601451 1.521385 1.538583 1.615789 1.591162 1.656482 1.739191 1.633223 1.377049 1.375875 1.603133 1.562364 1.540572 1.616515 1.546171 1.459060 1.513750 1.212431 1.359849 1.466619 1.537064 1.234537 1.319595 1.178459 1.197532 1.378969 1.307442 1.130444 1.220785 1.193066 1.248150 1.231125 1.281613 1.225348 1.277916 1.178838 1.130453 1.090264 1.064737 1.224634 1.444544 1.365513 1.372617 1.325182 1.332691 1.184569 1.307016 1.371499 1.310723 1.878778 1.976101 1.492776 1.705966 1.469962 1.222469 1.691152 1.542130 1.767728 1.748688 1.621260 1.374550 1.558102 1.631217 1.882572 1.493217 2.023715 1.969920 1.152055 1.139457 1.313885 1.248235 1.155465 1.374013 1.368141 1.249927 1.449894 1.468177 1.513219 1.172209 1.191322 1.200540 1.430635 1.071237 0.979948 0.993924 1.206219 1.369180 1.313013 1.121216 1.395810 1.264951 1.364107 1.338253 1.576681 1.227947 1.345653 1.175639 1.524392 1.197041 1.666701 1.299442 1.348420 1.366265 1.314020 1.415065 1.355408 1.402348 1.715649 1.468100 1.390575 1.573288 1.614876 1.442217 1.444063 1.593694 1.640174 1.503492 1.412515 1.360661 1.307265 1.272524 1.388120 1.723609 1.335082 1.516458 1.449083 1.534032 1.734610 1.439321 1.620570 1.776117 1.525390 1.719223 1.677805 1.883013 1.849498 2.130060 1.839555 1.914015 1.800452 1.863234 1.858478 2.015161 2.015071 1.887660 1.958779 2.111805 2.319122 2.104556 2.174195 2.370651 2.031804 1.814771 1.882464 1.933922 1.911835 2.104388 1.931927 2.138862 2.218835 2.292860 1.677334 2.940341 2.052019 1.950279 2.004085 2.317480 2.105599 2.143289 2.973405 2.990979 2.583400 2.086969 2.187782 2.592841 2.257981 2.231696 2.382650 2.279453 2.486959 2.350034 2.318227 2.841706 2.852496 2.824044 2.835360 2.791646 2.710328 2.754230 2.940266 2.811421 2.778029 2.926365 2.919439 2.838552 3.055364 2.966236 2.816433 2.922960 2.907114 2.937201 2.804372 2.812567 2.875461 2.951562 2.784872 2.682708 2.785261 2.818747 2.689596 2.641510 2.615934 2.625216 2.719580 2.688758 2.693927 2.689936 2.657450 2.856246 2.745174 2.713706 2.746035 2.864186 2.728514 2.843008 2.705909 2.757330 2.716594 2.740870 2.802082 2.766052 2.847839 2.879681 3.188172 3.742215 2.990020 3.942663 5.414782 5.463819 57.409197 57.409645 57.406684 57.413341 57.413233 57.408422 57.407798 57.408009 57.404832 57.378611 57.380656 57.387765 57.392312 57.389698 57.393825 57.396606 57.396784 57.397909 57.381982 57.383968 80.071089 80.069339 105.840883 105.840450</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.031001551714D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12733.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T12:55:27.000+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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.269866 -0.274750 -0.455149 -0.090200 0.025933 0.018535 0.208996 0.465752 0.351945 0.193416 -0.689515 -0.690845 -0.429621 -0.311886 -0.377312 -0.397558 -0.686199 -0.690745 0.073164 -0.364889 -0.375401 -0.245917 -0.238138 -0.795120 0.206329 0.207247 0.208296 0.222009 0.225844 0.203359 0.232321 0.221778 0.251474 0.240322 0.232241 0.282817 0.299429 0.207671 0.223320 0.226717 0.206597 0.226111 0.223403 0.237682 0.254083 0.225730 0.228477 0.262669 0.280176 0.209271</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="83">-9.96061 -9.95612 -9.95092 -9.94992 -9.93880 -9.92639 -9.90260 -9.89602 -9.89569 -9.89536 -9.89506 -9.89242 -9.89197 -9.88847 -9.88808 -9.88805 -9.88756 -9.88579 -9.88490 -0.95252 -0.94877 -0.88553 -0.82074 -0.76462 -0.75193 -0.71672 -0.71420 -0.68414 -0.66946 -0.65785 -0.64731 -0.63902 -0.62577 -0.62147 -0.57353 -0.56424 -0.56085 -0.53866 -0.51635 -0.51057 -0.50148 -0.48343 -0.47045 -0.46495 -0.44311 -0.41810 -0.40954 -0.40720 -0.40651 -0.39827 -0.39518 -0.38827 -0.38523 -0.38320 -0.37471 -0.36899 -0.36527 -0.36192 -0.35104 -0.35000 -0.34479 -0.34403 -0.34131 -0.33801 -0.32872 -0.32360 -0.32178 -0.31693 -0.31481 -0.31078 -0.30259 -0.29896 -0.29803 -0.27000 -0.26430 -0.26272 -0.25996 -0.24061 -0.21916 -0.21173 -0.19304 -0.16792 -0.15591</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.03762 -0.02913 -0.01629 -0.00829 0.02140 0.04948 0.06309 0.06969 0.08200 0.09360 0.09617 0.09804 0.10194 0.10910 0.10934 0.11987 0.12119 0.12527 0.12689 0.13676 0.13884 0.14137 0.14558 0.14779 0.15395 0.15542 0.15765 0.16356 0.16482 0.17186 0.17330 0.17494 0.18090 0.18298 0.18582 0.19035 0.19158 0.19462 0.19995 0.20076 0.20717 0.21257 0.22113 0.22813 0.23367 0.23539 0.24179 0.25537 0.25845 0.26278 0.26593 0.26764 0.27038 0.27930 0.28324 0.28881 0.29428 0.30052 0.30278 0.30592 0.30941 0.31746 0.32014 0.32393 0.32559 0.33061 0.33410 0.33708 0.33934 0.35348 0.35896 0.36360 0.36446 0.36782 0.37445 0.37533 0.38078 0.38639 0.38948 0.39457 0.39498 0.40198 0.40645 0.40891 0.41377 0.41617 0.41677 0.42200 0.43744 0.43968 0.44563 0.45036 0.45906 0.45966 0.46636 0.47208 0.48183 0.48781 0.48941 0.50734 0.51871 0.52446 0.53441 0.55055 0.56269 0.57581 0.58898 0.59567 0.60959 0.61359 0.62584 0.63346 0.64696 0.65644 0.66152 0.67100 0.69027 0.70390 0.72057 0.73089 0.74535 0.79131 0.80911 0.83288 0.83586 0.84306 0.85102 0.85758 0.88180 0.89508 0.92222 0.92617 0.93424 0.94131 0.94342 0.95208 0.96634 0.97083 0.97450 0.98360 0.98921 0.99929 1.00602 1.01954 1.02517 1.04513 1.05765 1.06131 1.06435 1.07433 1.09136 1.10045 1.10941 1.11941 1.12528 1.12571 1.13728 1.15090 1.15308 1.17600 1.18651 1.19377 1.21286 1.23318 1.25056 1.26056 1.26657 1.26995 1.27279 1.27774 1.28935 1.32296 1.35184 1.40518 1.46493 1.46852 1.51123 1.55237 1.83283 1.85218 22.29280 22.32745 22.46449 22.49219 22.49360 22.56314 22.56766 22.58754 22.59775 22.62393 22.62765 22.63295 22.63821 22.64012 22.64163 22.67744 22.69411 22.72800 22.79190 22.79620 31.51247 31.59652 41.59023 41.59740</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        x3="-2.7762247"
                        y3="1.1930391"
                        z3="-2.08110373"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.8402107"
                        y3="-0.09215074"
                        z3="-2.29948803"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.97112686"
                        y3="0.91269672"
                        z3="-2.77793548"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.12231037"
                        y3="1.56026049"
                        z3="1.8876812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.93681447"
                        y3="-2.98156443"
                        z3="0.27016334"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1846653"
                        y3="0.09787342"
                        z3="-2.48694522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.39460539"
                        y3="-2.96272239"
                        z3="2.33512954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5389483"
                        y3="-1.38872166"
                        z3="1.49277933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51616343"
                        y3="-1.53009821"
                        z3="2.95266426"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.02988702"
                        y3="-4.19525443"
                        z3="2.303719"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.71819121"
                        y3="-3.48216663"
                        z3="1.30592106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21956537"
                        y3="-2.68238899"
                        z3="2.82483959"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.87123772"
                        y3="1.2541958"
                        z3="1.87060654"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.16732753"
                        y3="-0.22744405"
                        z3="-1.84289955"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.56761701"
                        y3="1.73860591"
                        z3="2.72354283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.8741382"
                        y3="0.26571552"
                        z3="-0.99015341"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.30362934"
                        y3="1.70449547"
                        z3="2.41593901"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.81777171"
                        y3="-2.34400357"
                        z3="-2.61253317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.57183447"
                        y3="-2.11695837"
                        z3="-1.34736706"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.28682324"
                        y3="-2.3181968"
                        z3="-0.882324"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.62109856"
                        y3="-0.40884073"
                        z3="-2.96319859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.42072589"
                        y3="1.1118488"
                        z3="-2.03131018"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.95364438"
                        y3="-0.38074114"
                        z3="-1.20046462"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.19558891"
                        y3="-1.5853501"
                        z3="-0.76976472"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.07376668"
                        y3="1.94790103"
                        z3="-2.4501187"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.76843229"
                        y3="-0.32573574"
                        z3="-2.83233807"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.21480905"
                        y3="1.46902444"
                        z3="-3.68945901"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.93446141"
                        y3="2.05717277"
                        z3="1.33084253"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.54419756"
                        y3="0.64555696"
                        z3="2.34015066"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.78119995"
                        y3="2.24021627"
                        z3="2.68897863"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055228</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.89993"
                        y3="-1.19673"
                        z3="0.7447"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.52951"
                        y3="0.28378"
                        z3="-0.40275"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2789"
                        y3="1.32604"
                        z3="1.46834"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.16826"
                        y3="0.75924"
                        z3="-0.3026"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.62113"
                        y3="-2.42559"
                        z3="1.17686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.83833"
                        y3="-0.35393"
                        z3="-1.71185"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.32023"
                        y3="-0.5186"
                        z3="-0.41816"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.55559"
                        y3="1.02776"
                        z3="0.91571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.18575"
                        y3="0.48312"
                        z3="-0.03528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42758"
                        y3="0.50517"
                        z3="-0.88813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.84398"
                        y3="-2.0518"
                        z3="2.03554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58322"
                        y3="-3.24848"
                        z3="1.94894"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69657"
                        y3="1.30656"
                        z3="1.72194"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.75112"
                        y3="0.47312"
                        z3="-0.37453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.99261"
                        y3="1.03783"
                        z3="1.25548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.05633"
                        y3="0.20162"
                        z3="-0.84262"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6095"
                        y3="-1.87451"
                        z3="-1.6334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.2981"
                        y3="0.01602"
                        z3="-1.99561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.99905"
                        y3="1.17813"
                        z3="0.93049"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.51195"
                        y3="-0.80831"
                        z3="-1.1249"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.77623"
                        y3="1.19304"
                        z3="-2.0811"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.84021"
                        y3="-0.09215"
                        z3="-2.29949"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.97113"
                        y3="0.9127"
                        z3="-2.77794"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.12231"
                        y3="1.56026"
                        z3="1.88768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.93681"
                        y3="-2.98156"
                        z3="0.27016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.18466"
                        y3="0.09787"
                        z3="-2.48695"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.39461"
                        y3="-2.96272"
                        z3="2.33513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.53895"
                        y3="-1.38872"
                        z3="1.49278"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51616"
                        y3="-1.5301"
                        z3="2.95266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.02989"
                        y3="-4.19525"
                        z3="2.30372"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.71819"
                        y3="-3.48217"
                        z3="1.30592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21957"
                        y3="-2.68239"
                        z3="2.82484"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.87124"
                        y3="1.2542"
                        z3="1.87061"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.16733"
                        y3="-0.22744"
                        z3="-1.8429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.56762"
                        y3="1.73861"
                        z3="2.72354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.87414"
                        y3="0.26572"
                        z3="-0.99015"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.30363"
                        y3="1.7045"
                        z3="2.41594"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.81777"
                        y3="-2.3440"
                        z3="-2.61253"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.57183"
                        y3="-2.11696"
                        z3="-1.34737"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.28682"
                        y3="-2.3182"
                        z3="-0.88232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.6211"
                        y3="-0.40884"
                        z3="-2.9632"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.42073"
                        y3="1.11185"
                        z3="-2.03131"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.95364"
                        y3="-0.38074"
                        z3="-1.20047"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.19559"
                        y3="-1.58535"
                        z3="-0.76977"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.07377"
                        y3="1.9479"
                        z3="-2.45012"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.76843"
                        y3="-0.32574"
                        z3="-2.83234"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.21481"
                        y3="1.46902"
                        z3="-3.68946"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.93446"
                        y3="2.05717"
                        z3="1.33084"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.5442"
                        y3="0.64556"
                        z3="2.34015"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.7812"
                        y3="2.24022"
                        z3="2.68898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;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-8017.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=000055228-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000055228</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000244 0.000058 0.093251 0.024258</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.161114e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1951.4085457875</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.899933"
                                 y3="-1.196729"
                                 z3="0.7447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.529511"
                                 y3="0.28378"
                                 z3="-0.40275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.278895"
                                 y3="1.32604"
                                 z3="1.468335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.168259"
                                 y3="0.759241"
                                 z3="-0.302597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.621127"
                                 y3="-2.425593"
                                 z3="1.176858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.83833"
                                 y3="-0.353925"
                                 z3="-1.71185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.320233"
                                 y3="-0.518596"
                                 z3="-0.418164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.555593"
                                 y3="1.027757"
                                 z3="0.915707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.185754"
                                 y3="0.483118"
                                 z3="-0.03528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.427579"
                                 y3="0.505172"
                                 z3="-0.888131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.843975"
                                 y3="-2.051801"
                                 z3="2.035539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.583216"
                                 y3="-3.248483"
                                 z3="1.948943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.696572"
                                 y3="1.306564"
                                 z3="1.721937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.751117"
                                 y3="0.473116"
                                 z3="-0.374532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.992606"
                                 y3="1.037832"
                                 z3="1.255479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.05633"
                                 y3="0.201617"
                                 z3="-0.842617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.609499"
                                 y3="-1.874514"
                                 z3="-1.633403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.298098"
                                 y3="0.016021"
                                 z3="-1.995613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.999048"
                                 y3="1.17813"
                                 z3="0.930487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.511946"
                                 y3="-0.808312"
                                 z3="-1.124903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.776225"
                                 y3="1.193039"
                                 z3="-2.081104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.840211"
                                 y3="-0.092151"
                                 z3="-2.299488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.971127"
                                 y3="0.912697"
                                 z3="-2.777935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.12231"
                                 y3="1.56026"
                                 z3="1.887681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.936814"
                                 y3="-2.981564"
                                 z3="0.270163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.184665"
                                 y3="0.097873"
                                 z3="-2.486945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.394605"
                                 y3="-2.962722"
                                 z3="2.33513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.538948"
                                 y3="-1.388722"
                                 z3="1.492779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.516163"
                                 y3="-1.530098"
                                 z3="2.952664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.029887"
                                 y3="-4.195254"
                                 z3="2.303719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.718191"
                                 y3="-3.482167"
                                 z3="1.305921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.219565"
                                 y3="-2.682389"
                                 z3="2.82484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.871238"
                                 y3="1.254196"
                                 z3="1.870607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.167328"
                                 y3="-0.227444"
                                 z3="-1.8429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.567617"
                                 y3="1.738606"
                                 z3="2.723543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.874138"
                                 y3="0.265716"
                                 z3="-0.990153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.303629"
                                 y3="1.704495"
                                 z3="2.415939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.817772"
                                 y3="-2.344004"
                                 z3="-2.612533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.571834"
                                 y3="-2.116958"
                                 z3="-1.347367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.286823"
                                 y3="-2.318197"
                                 z3="-0.882324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.621099"
                                 y3="-0.408841"
                                 z3="-2.963199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.420726"
                                 y3="1.111849"
                                 z3="-2.03131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.953644"
                                 y3="-0.380741"
                                 z3="-1.200465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.195589"
                                 y3="-1.58535"
                                 z3="-0.769765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.073767"
                                 y3="1.947901"
                                 z3="-2.450119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.768432"
                                 y3="-0.325736"
                                 z3="-2.832338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.214809"
                                 y3="1.469024"
                                 z3="-3.689459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.934461"
                                 y3="2.057173"
                                 z3="1.330843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.544198"
                                 y3="0.645557"
                                 z3="2.340151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.7812"
                                 y3="2.240216"
                                 z3="2.688979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 8.635049 0.000000 4.122252 5.670647 0.000000 2.814488 6.715372 2.356208 0.000000 1.488955 9.673161 5.419399 4.283517 0.000000 9.116041 1.488550 6.621418 7.233078 10.105334 0.000000 1.410237 8.886057 4.462654 2.505437 2.504250 9.250947 0.000000 4.982900 4.252512 1.422789 2.995953 6.228343 5.211040 5.286218 0.000000 7.323743 1.407286 4.270237 5.367789 8.418864 2.498507 7.582208 2.849343 0.000000 2.405353 7.974954 3.681271 1.411839 3.778640 8.351156 1.437289 4.403701 6.668134 0.000000 2.485299 10.909143 6.162412 5.184566 1.540263 11.447155 3.270041 7.189727 9.604692 4.574377 0.000000 2.400043 9.155527 5.417465 4.809718 1.533141 9.628204 3.687638 6.040161 7.980034 4.707774 2.559410 0.000000 6.208247 3.685909 2.431019 4.397183 7.357950 4.941534 6.641776 1.424631 2.446127 5.806170 8.260558 6.976829 0.000000 5.066886 3.783240 2.508202 2.934246 6.298439 4.379238 5.167590 1.417947 2.458180 4.210263 7.461829 6.167275 2.446161 0.000000 7.263694 2.383358 3.730954 5.398124 8.364833 3.761479 7.661668 2.460605 1.418123 6.789519 9.393588 7.880027 1.403390 2.828447 0.000000 6.320761 2.513336 3.784042 4.295314 7.454458 2.967106 6.431129 2.454877 1.416557 5.492493 8.704969 7.176383 2.815541 1.412939 2.444969 0.000000 8.861445 2.485787 6.948357 7.392274 9.664663 1.539711 9.113475 5.599580 3.184254 8.415044 11.080058 9.046633 5.464678 4.688628 4.409279 3.384425 0.000000 10.629201 2.395163 7.936265 8.665903 11.629941 1.532418 10.748168 6.517343 3.707799 9.800744 12.959784 11.129100 6.054727 5.797054 4.747628 4.399596 2.560603 0.000000 3.047595 6.723055 1.394380 1.313239 4.463498 7.488583 3.175789 2.559106 5.319579 2.408515 5.141698 4.810587 3.781600 3.124664 5.004190 4.532501 7.717840 8.874412 0.000000 2.498974 10.126452 5.850855 3.783339 2.950807 10.376858 1.415484 6.659600 8.860308 2.475053 3.412463 4.372981 8.033675 6.436697 9.022299 7.640579 10.190143 11.870754 4.528911 0.000000 3.702899 8.522258 4.685079 2.436560 4.941930 8.760137 2.447654 5.269994 7.290990 1.420528 5.634832 6.000471 6.665397 4.891575 7.548109 6.044457 8.940396 10.143208 3.496893 2.816461 0.000000 3.775162 10.548463 6.512527 4.265639 4.360745 10.697901 2.455925 7.245549 9.323391 2.858237 4.757384 5.753749 8.656290 6.889890 9.588186 8.035181 10.621531 12.142594 5.176957 1.414318 2.441197 0.000000 4.243359 9.813214 6.021989 3.742581 5.187202 9.948181 2.835627 6.648373 8.616345 2.473859 5.720109 6.448650 8.053707 6.222030 8.927773 7.323677 10.043251 11.331879 4.759843 2.446809 1.411367 1.412069 0.000000 3.084168 8.088624 2.448774 2.519754 4.317261 8.943854 3.327699 3.841258 6.682042 2.985219 4.525075 4.831169 4.828401 4.615509 6.169668 6.009888 9.163873 10.305762 1.524454 4.516210 4.039023 5.258311 5.060181 0.000000 2.118005 10.036264 6.145183 4.688984 1.109440 10.314374 2.630623 6.830660 8.835917 3.971997 2.191792 2.172965 8.031034 6.686031 8.944389 7.763697 9.797000 11.846624 5.135129 2.645753 4.929780 3.970887 4.945437 5.151403 0.000000 8.802287 2.120695 6.420219 6.750439 9.865764 1.110032 8.774576 5.060918 2.675238 7.788989 11.209263 9.550664 5.036490 4.048746 4.038597 2.691540 2.190737 2.171337 7.147314 9.833646 8.046109 10.028429 9.196583 8.641054 10.014288 0.000000 3.445517 11.720583 7.164734 6.218731 2.185252 12.221403 4.225802 8.139038 10.453513 5.587391 1.105769 2.852141 9.168967 8.379057 10.261082 9.567101 11.748351 13.738011 6.200048 4.170419 6.605254 5.479709 6.571803 5.600490 2.527765 12.022504 0.000000 2.749706 11.353461 6.420111 5.190380 2.202940 11.865197 3.054753 7.516974 10.020408 4.351573 1.103290 3.521810 8.668383 7.752312 9.838445 9.047765 11.588653 13.376544 5.245531 2.871214 5.202958 4.068245 5.098391 4.530547 2.568807 11.534472 1.791052 0.000000 2.756527 10.745442 5.775235 5.200602 2.180937 11.417381 3.716970 6.896234 9.418291 4.822470 1.104877 2.774272 7.847604 7.373052 9.048417 8.645556 11.121136 12.901655 4.877889 4.140959 5.981779 5.455071 6.253325 4.051547 3.104547 11.240360 1.790369 1.788111 0.000000 3.382097 10.032448 6.490808 5.899624 2.179697 10.465461 4.583750 7.087528 8.911989 5.713553 2.820856 1.105331 7.962462 7.198938 8.820397 8.140881 9.773728 11.953509 5.906211 5.042155 6.951598 6.426682 7.266382 5.841466 2.535924 10.433612 2.666836 3.850926 3.119808 0.000000 2.633384 8.344525 5.208991 4.569387 2.180406 8.717445 3.784410 5.586532 7.237325 4.606079 3.514088 1.102884 6.526496 5.523068 7.283278 6.401760 8.057246 10.219144 4.730379 4.567655 5.869321 5.851341 6.408465 5.091937 2.499137 8.651702 3.852936 4.360689 3.788269 1.795728 0.000000 2.645197 8.903015 4.914256 4.767696 2.178569 9.535878 4.050993 5.626881 7.696027 4.897956 2.812146 1.104491 6.426239 5.996625 7.409049 7.042925 9.045598 11.004730 4.470105 4.936359 6.276711 6.311565 6.883582 4.346009 3.092705 9.527200 3.224792 3.803454 2.572640 1.793586 1.788333 0.000000 8.225922 2.557965 4.610488 6.437649 9.281293 4.044171 8.688007 3.457833 2.167223 7.838648 10.263634 8.709141 2.180371 3.922485 1.094162 3.429781 4.755202 4.729734 5.945576 10.063357 8.608336 10.654322 9.995648 7.000263 9.903780 4.519245 11.107912 10.747081 9.851215 9.607907 8.134653 8.166196 0.000000 6.666847 2.813413 4.660540 4.705677 7.748156 2.677204 6.648540 3.432657 2.193075 5.722875 9.085788 7.521536 3.909329 2.156975 3.447022 1.094066 2.953122 4.140756 5.198654 7.734609 6.115581 8.021687 7.289153 6.715161 7.906899 2.142492 9.911830 9.395454 9.150430 8.446505 6.661576 7.538778 4.346113 0.000000 6.513533 4.545662 2.642727 4.906470 7.617962 5.894825 7.045003 2.190381 3.435946 6.286297 8.352977 7.211251 1.098410 3.444736 2.162612 3.913908 6.425781 6.900376 4.031164 8.450890 7.206866 9.135558 8.585078 4.767168 8.402779 6.057238 9.254746 8.775611 7.804925 8.168170 6.901759 6.517098 2.503762 5.007735 0.000000 4.403643 4.692320 2.742766 2.210811 5.669787 5.054503 4.305237 2.162727 3.453382 3.311961 6.871864 5.739440 3.429295 1.091374 3.919677 2.188113 5.236220 6.506962 2.833758 5.493778 3.921129 5.873348 5.204934 4.351606 5.939569 4.566092 7.795990 7.073174 6.915642 6.781685 5.102818 5.728568 5.013766 2.495817 4.339218 0.000000 4.633891 6.105185 1.020683 3.232707 5.830665 7.204766 5.109467 2.067869 4.750908 4.451376 6.383752 5.751865 2.523126 3.376129 3.924240 4.522631 7.573555 8.440103 2.044650 6.483944 5.474530 7.205712 6.773242 2.486974 6.674194 7.102395 7.366092 6.675022 5.829328 6.777312 5.676386 5.077249 4.622035 5.483691 2.285044 3.741260 0.000000 9.411994 3.445502 7.797555 7.985647 10.171478 2.184506 9.573427 6.479461 4.159127 8.892535 11.634552 9.602174 6.469634 5.429779 5.452482 4.151909 1.105665 2.853362 8.451476 10.548671 9.308591 10.897772 10.317752 9.926737 10.191583 2.525740 12.271087 12.113680 11.765376 10.289690 8.569740 9.709702 5.825935 3.478076 7.463573 5.820848 8.490091 0.000000 7.813505 2.751907 6.181564 6.504824 8.578553 2.201169 8.105733 4.910035 2.937861 7.488541 10.005286 7.958690 4.965656 3.951118 4.130740 2.815549 1.103333 3.521695 6.861556 9.180256 8.092492 9.674346 9.176465 8.294518 8.704082 2.565088 10.658612 10.527330 10.071066 8.685385 6.961907 7.990627 4.670083 2.405920 5.954374 4.413354 6.854455 1.790127 0.000000 9.396882 2.752053 7.409538 8.086096 10.120239 2.178904 9.785169 6.067360 3.602685 9.160363 11.509976 9.357302 5.728086 5.349945 4.593100 4.097209 1.104419 2.776808 8.282180 10.906512 9.793094 11.435669 10.920511 9.665861 10.309754 3.102733 12.133556 12.097682 11.490550 10.023737 8.379946 9.286245 4.726997 3.876236 6.579698 5.998783 7.928379 1.792846 1.788281 0.000000 11.183085 3.377923 8.749644 9.257215 12.148869 2.178797 11.233966 7.341668 4.601076 10.301323 13.530143 11.675648 7.010284 6.475781 5.749441 5.070172 2.821895 1.105016 9.590944 12.278017 10.556915 12.482990 11.668783 11.060851 12.274318 2.533730 14.282967 13.928487 13.548719 12.470800 10.718818 11.640837 5.804576 4.596091 7.904951 7.061828 9.324520 2.668297 3.850532 3.123455 0.000000 10.933973 2.629563 7.956076 8.768320 12.030310 2.180487 10.983114 6.564432 3.852854 9.932977 13.303038 11.616099 6.036755 5.941158 4.749786 4.614051 3.515286 1.103246 8.925762 12.120118 10.197396 12.322829 11.418031 10.326137 12.290099 2.497142 14.138622 13.661084 13.202621 12.496925 10.759270 11.441750 4.663165 4.463250 6.823058 6.682646 8.413223 3.853596 4.359949 3.790926 1.794732 0.000000 11.056656 2.637112 8.302853 9.236603 11.992014 2.176416 11.301827 6.884556 4.037438 10.423636 13.305759 11.365216 6.246938 6.315265 4.871738 4.944783 2.813149 1.104274 9.333902 12.473150 10.880368 12.844215 12.097998 10.715828 12.260099 3.090525 14.047876 13.795638 13.193392 12.143631 10.461606 11.180109 4.648196 4.831671 6.992765 7.112070 8.714891 3.226498 3.804296 2.575508 1.794048 1.789450 0.000000 2.777529 10.892939 6.592060 4.683454 2.640886 11.142320 2.185989 7.432873 9.634709 3.470760 2.865474 4.120907 8.766867 7.256047 9.767580 8.443502 10.843404 12.655406 5.304586 1.094202 3.910547 2.167023 3.431077 5.138280 2.148343 10.655122 3.402519 2.296881 3.784330 4.576917 4.471989 4.793892 10.787752 8.540135 9.138887 6.349536 7.156339 11.192206 9.798917 11.506325 13.056141 12.962939 13.211318 0.000000 4.558302 8.048034 4.612593 2.616239 5.888696 8.273133 3.430179 5.034650 6.867215 2.155564 6.617613 6.827422 6.369733 4.594866 7.166628 5.652563 8.620351 9.579697 3.629885 3.911218 1.095188 3.440598 2.186112 4.355357 5.930472 7.490580 7.618451 6.219886 6.873997 7.826333 6.612103 7.020401 8.208715 5.707006 6.953634 3.694779 5.421234 8.984610 7.867856 9.516146 9.990391 9.540429 10.369821 5.005320 0.000000 4.667131 11.572291 7.602257 5.360817 5.009388 11.660755 3.443706 8.337933 10.371287 3.953688 5.246918 6.445828 9.749980 7.951264 10.669931 9.061651 11.545279 13.097752 6.258393 2.174160 3.438653 1.095484 2.183342 6.255379 4.475909 10.966726 5.813447 4.459735 6.040274 6.989412 6.594899 7.081803 11.739525 8.990910 10.228345 6.918612 8.278658 11.762731 10.598807 12.373424 13.390428 13.291433 13.818879 2.483744 4.355005 0.000000 5.338249 10.351765 6.842270 4.610433 6.261113 10.406713 3.930938 7.395932 9.213821 3.459861 6.750382 7.530508 8.779339 6.897307 9.591663 7.910771 10.579397 11.727206 5.636456 3.442600 2.175430 2.181837 1.095334 5.957463 5.963524 9.574769 7.571523 6.064293 7.294062 8.331042 7.463325 7.978178 10.654423 7.796392 9.338125 5.884861 7.599185 10.786641 9.774956 11.511183 12.005938 11.758516 12.557387 4.337712 2.519791 2.523800 0.000000 3.306453 8.819812 3.298351 2.733537 4.537666 9.593395 3.137265 4.625216 7.418989 2.754901 4.585467 5.353074 5.694287 5.231843 7.002071 6.637514 9.861246 10.951570 2.163059 4.090251 3.523230 4.629339 4.389369 1.102987 5.245820 9.183385 5.679810 4.322472 4.242711 6.328383 5.671351 5.020613 7.865434 7.247341 5.684537 4.806430 3.433226 10.560405 8.996702 10.443852 11.659325 10.928294 11.441231 4.774225 3.879228 5.571510 5.214273 0.000000 2.462931 8.534586 3.031992 2.981652 3.456152 9.363998 3.092860 4.356995 7.138719 3.233437 3.557738 3.913836 5.318345 5.084188 6.637786 6.457012 9.413961 10.773391 2.158304 4.241741 4.461061 5.228971 5.319990 1.104265 4.402299 9.128863 4.598317 3.718179 2.999549 4.865252 4.334746 3.378688 7.455173 7.133132 5.241412 4.787507 3.039278 10.168043 8.477452 9.856729 11.513928 10.891594 11.126272 4.656007 4.986391 6.172012 6.310724 1.778670 0.000000 4.104190 8.175141 2.563139 3.393893 5.238474 9.173554 4.431027 3.968468 6.790694 4.027890 5.313096 5.596133 4.675181 4.998500 6.069389 6.326907 9.499285 10.455912 2.198200 5.594300 4.984009 6.299388 6.036989 1.104887 6.145269 8.938853 6.344483 5.359175 4.665278 6.566804 5.887486 4.943952 6.774725 7.149490 4.377787 4.948281 2.169806 10.337576 8.697016 9.931079 11.285736 10.403354 10.805757 6.185137 5.155713 7.277848 6.870347 1.791103 1.801884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.15856"
                                 y3="-0.740371"
                                 z3="0.688997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.432809"
                                 y3="-0.190092"
                                 z3="0.018447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.133972"
                                 y3="-1.152892"
                                 z3="-1.75682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.185147"
                                 y3="0.56719"
                                 z3="-0.83326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.01361"
                                 y3="-1.384873"
                                 z3="1.723644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.808162"
                                 y3="0.87544"
                                 z3="0.987741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.413729"
                                 y3="0.594158"
                                 z3="0.311252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.427753"
                                 y3="-0.836079"
                                 z3="-1.256733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.081506"
                                 y3="-0.346246"
                                 z3="-0.342176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.401641"
                                 y3="1.204835"
                                 z3="-0.506399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.276006"
                                 y3="-1.983054"
                                 z3="1.07484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.121241"
                                 y3="-2.447522"
                                 z3="2.375546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.508487"
                                 y3="-1.666828"
                                 z3="-1.670789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.695656"
                                 y3="0.244548"
                                 z3="-0.37864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.815919"
                                 y3="-1.427615"
                                 z3="-1.220343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.012124"
                                 y3="0.483626"
                                 z3="0.075398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.450696"
                                 y3="0.444073"
                                 z3="2.421913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.312997"
                                 y3="1.080998"
                                 z3="0.783974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.096798"
                                 y3="-0.532473"
                                 z3="-1.545673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.554856"
                                 y3="1.33204"
                                 z3="0.707427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.582136"
                                 y3="2.562906"
                                 z3="-0.88185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.714525"
                                 y3="2.677279"
                                 z3="0.301062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.726581"
                                 y3="3.293956"
                                 z3="-0.497446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.268752"
                                 y3="-1.234243"
                                 z3="-2.222433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.288476"
                                 y3="-0.617438"
                                 z3="2.476207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.267365"
                                 y3="1.805865"
                                 z3="0.715678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.923828"
                                 y3="-2.439083"
                                 z3="1.846261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.862076"
                                 y3="-1.218635"
                                 z3="0.536849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.992842"
                                 y3="-2.770437"
                                 z3="0.353314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.673872"
                                 y3="-2.977014"
                                 z3="3.173038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.222475"
                                 y3="-1.982431"
                                 z3="2.814024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.795119"
                                 y3="-3.188056"
                                 z3="1.623779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.64882"
                                 y3="-2.061426"
                                 z3="-1.539325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.179617"
                                 y3="1.326088"
                                 z3="0.753028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.323292"
                                 y3="-2.507847"
                                 z3="-2.352621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.865167"
                                 y3="0.880898"
                                 z3="-0.068088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.101938"
                                 y3="-1.972248"
                                 z3="-2.364621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.709508"
                                 y3="1.245392"
                                 z3="3.138432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.374895"
                                 y3="0.221988"
                                 z3="2.525237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.017841"
                                 y3="-0.463813"
                                 z3="2.693631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.688223"
                                 y3="1.869814"
                                 z3="1.460756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.526728"
                                 y3="1.376461"
                                 z3="-0.257262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.858271"
                                 y3="0.144868"
                                 z3="0.997882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.328958"
                                 y3="0.870715"
                                 z3="1.32809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.789879"
                                 y3="3.029959"
                                 z3="-1.476514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.605609"
                                 y3="3.233073"
                                 z3="0.612747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.839464"
                                 y3="4.336841"
                                 z3="-0.812732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.983277"
                                 y3="-0.485068"
                                 z3="-2.602922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.803183"
                                 y3="-1.852387"
                                 z3="-1.47968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.948913"
                                 y3="-1.872021"
                                 z3="-3.066066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3914605 0.0921205 0.0889519</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= 19306 NPrTT= 97602 LenC2= 15482 LenP2D= 46871.</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= 292 RedAO= T EigKep= 5.01D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 278 278 278 278 278 MxSgAt= 50 MxSgA2= 50.</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">-1035.82648976830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.95638701604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129897247738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.21407756753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257690551489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.49746050863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.716617058898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.21167848560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.714217976972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29683597999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085157494388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29738888832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552908328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29754582646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156938137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29757250106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026674603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29757850553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006004473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29782839265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249887115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783480174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006409089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783354525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001256490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783495944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001414195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783500428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783500489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783500504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1036.29783500509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1036.29783501</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.031001763076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.315386821879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.296678678011e+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=      278434 IEndB=      278434 NGot=   402653184 MDV=   402476947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476947 LenY=   402391242</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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= 402652388 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 7.05D+02 1.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.56D+02 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.27D-01 5.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.56D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.10D-08 1.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.97D-12 1.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.79D-15 3.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 694 with 153 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 267.25 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">369.839 27.111 244.269 4.524 14.497 187.636</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">580.692 73.014 468.216 28.776 50.299 317.028</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">PT7610.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T13:27:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.77822 -18.77438 -14.03078 -13.97034 -9.97727 -9.96061 -9.95613 -9.95091 -9.94991 -9.93879 -9.92638 -9.90260 -9.89602 -9.89569 -9.89535 -9.89505 -9.89243 -9.89195 -9.88846 -9.88808 -9.88806 -9.88755 -9.88580 -9.88490 -0.95252 -0.94876 -0.88553 -0.82073 -0.76462 -0.75192 -0.71673 -0.71420 -0.68414 -0.66945 -0.65785 -0.64731 -0.63902 -0.62578 -0.62147 -0.57352 -0.56424 -0.56084 -0.53866 -0.51635 -0.51056 -0.50148 -0.48343 -0.47044 -0.46495 -0.44311 -0.41809 -0.40954 -0.40720 -0.40652 -0.39826 -0.39517 -0.38827 -0.38523 -0.38320 -0.37471 -0.36899 -0.36526 -0.36192 -0.35104 -0.35000 -0.34480 -0.34403 -0.34131 -0.33801 -0.32871 -0.32359 -0.32177 -0.31693 -0.31481 -0.31078 -0.30259 -0.29896 -0.29803 -0.27000 -0.26430 -0.26272 -0.25996 -0.24061 -0.21915 -0.21173 -0.19304 -0.16792 -0.15591</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.03762 -0.02912 -0.01628 -0.00829 0.02141 0.04949 0.06309 0.06969 0.08201 0.09359 0.09616 0.09805 0.10193 0.10911 0.10934 0.11987 0.12118 0.12528 0.12690 0.13676 0.13884 0.14136 0.14558 0.14779 0.15396 0.15542 0.15766 0.16354 0.16479 0.17185 0.17329 0.17494 0.18090 0.18299 0.18581 0.19035 0.19158 0.19461 0.19995 0.20075 0.20716 0.21256 0.22114 0.22810 0.23367 0.23541 0.24178 0.25538 0.25845 0.26279 0.26591 0.26765 0.27039 0.27928 0.28324 0.28880 0.29427 0.30052 0.30283 0.30593 0.30940 0.31744 0.32014 0.32391 0.32557 0.33062 0.33408 0.33707 0.33933 0.35347 0.35895 0.36360 0.36445 0.36782 0.37444 0.37532 0.38078 0.38638 0.38950 0.39459 0.39495 0.40203 0.40640 0.40894 0.41375 0.41627 0.41671 0.42198 0.43745 0.43971 0.44561 0.45035 0.45906 0.45968 0.46639 0.47210 0.48184 0.48783 0.48943 0.50737 0.51867 0.52444 0.53442 0.55055 0.56268 0.57584 0.58897 0.59566 0.60961 0.61355 0.62585 0.63347 0.64698 0.65648 0.66155 0.67102 0.69026 0.70394 0.72056 0.73084 0.74536 0.79129 0.80915 0.83288 0.83586 0.84305 0.85102 0.85760 0.88179 0.89506 0.92222 0.92617 0.93426 0.94130 0.94342 0.95209 0.96636 0.97084 0.97451 0.98360 0.98922 0.99930 1.00601 1.01953 1.02518 1.04515 1.05765 1.06131 1.06436 1.07436 1.09134 1.10046 1.10941 1.11942 1.12527 1.12571 1.13726 1.15091 1.15309 1.17603 1.18651 1.19377 1.21287 1.23317 1.25056 1.26056 1.26650 1.26996 1.27277 1.27774 1.28935 1.32295 1.35190 1.40518 1.46494 1.46851 1.51124 1.55231 1.83283 1.85219 22.29281 22.32746 22.46449 22.49218 22.49360 22.56315 22.56767 22.58754 22.59777 22.62393 22.62765 22.63296 22.63820 22.64013 22.64163 22.67746 22.69412 22.72801 22.79191 22.79621 31.51248 31.59651 41.59024 41.59739</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.305142 -0.287514 -0.443733 -0.125921 0.022082 0.026930 0.277340 0.416088 0.378248 0.117864 -0.689938 -0.688277 -0.435259 -0.335153 -0.380199 -0.363958 -0.691971 -0.694625 0.157790 -0.354712 -0.350592 -0.266224 -0.241810 -0.794357 0.204033 0.195856 0.213253 0.241116 0.218571 0.202215 0.241017 0.217160 0.247181 0.235101 0.214820 0.319562 0.296310 0.209986 0.247403 0.225695 0.202412 0.234302 0.223684 0.231065 0.248058 0.220434 0.222664 0.258574 0.276103 0.206467</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.305142 -0.287514 -0.147423 -0.125921 0.226115 0.222786 0.277340 0.416088 0.378248 0.117864 -0.016997 -0.027885 -0.220440 -0.015591 -0.133018 -0.128858 -0.008887 -0.034228 0.157790 -0.123647 -0.102534 -0.045790 -0.019146 -0.053213</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">5.29320228e-01 -8.07686871e-01 2.88340742e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69838590e+02 2.71112943e+01 2.44269228e+02 4.52370594e+00 1.44970656e+01 1.87636482e+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">-3.5681 -0.8133 0.0007 0.0007 0.0011 5.0222 14.0635 30.4569 37.5284</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">24.137420</scalar>
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               </property>
               <property dictRef="cc:forces">
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                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O2/c1-14(2)23-18-12-10-17(11-13-18)21-16(5)22-19-8-6-7-9-20(19)24-15(3)4/h6-15,21H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,24,23,22,21,20,13,14,15,16,6,5,19,8,9,10,7,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OONN2CCC3C3C3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s3;s2;s4s7;s5;s5;s8;s8;s9s13;s9s14;s6;s6;s3s4;s7;s10;s20;s21s22;s19;s5;s6;s11;s11;s11;s12;s12;s12;s15;s16;s13;s14;s3;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
