<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246455</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.7142"
                        y3="-1.00301"
                        z3="0.50426"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-8.28177"
                        y3="0.00332"
                        z3="0.37055"/>
                  <atom elementType="N"
                        id="a3"
                        x3="7.00525"
                        y3="0.46813"
                        z3="-0.05577"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.84323"
                        y3="1.23341"
                        z3="-2.45629"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.99462"
                        y3="-0.60955"
                        z3="0.17273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="7.57573"
                        y3="0.95979"
                        z3="1.24333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="8.07931"
                        y3="0.04264"
                        z3="-1.01187"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.62041"
                        y3="0.07321"
                        z3="0.09532"/>
                  <atom elementType="C"
                        id="a9"
                        x3="8.18756"
                        y3="2.34791"
                        z3="1.05047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.51622"
                        y3="-0.03923"
                        z3="-2.43097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.36662"
                        y3="-0.75821"
                        z3="0.49264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.41523"
                        y3="-0.55443"
                        z3="0.55976"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.60004"
                        y3="-1.88113"
                        z3="0.88006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.76278"
                        y3="0.45854"
                        z3="0.1503"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.21898"
                        y3="-1.76628"
                        z3="0.91555"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.36888"
                        y3="0.54664"
                        z3="0.18476"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.87736"
                        y3="-0.48143"
                        z3="0.62134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.69024"
                        y3="0.09443"
                        z3="-0.28749"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1615"
                        y3="0.11249"
                        z3="-0.12658"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.86241"
                        y3="-1.09433"
                        z3="0.07191"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.86235"
                        y3="1.32574"
                        z3="-0.17089"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.92513"
                        y3="0.14475"
                        z3="0.19289"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.24099"
                        y3="-1.08983"
                        z3="0.23383"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.2499"
                        y3="1.35519"
                        z3="-0.00833"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.20994"
                        y3="0.7242"
                        z3="-1.48448"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-9.10009"
                        y3="1.19774"
                        z3="0.32815"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.0549"
                        y3="-1.40495"
                        z3="-0.60187"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.1010"
                        y3="-1.13573"
                        z3="1.14575"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.74816"
                        y3="1.02852"
                        z3="1.98488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.32947"
                        y3="0.26467"
                        z3="1.67239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.8855"
                        y3="0.81129"
                        z3="-0.9841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.55107"
                        y3="-0.92269"
                        z3="-0.72802"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3667"
                        y3="0.39347"
                        z3="-0.92807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.51619"
                        y3="0.91154"
                        z3="0.80265"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.09056"
                        y3="2.31751"
                        z3="0.43009"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.47972"
                        y3="3.02209"
                        z3="0.54853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.45541"
                        y3="2.79638"
                        z3="2.01255"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.31589"
                        y3="-0.19444"
                        z3="-3.16247"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.99137"
                        y3="0.88837"
                        z3="-2.69809"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.79536"
                        y3="-0.85676"
                        z3="-2.54445"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.10635"
                        y3="-2.8079"
                        z3="1.13975"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.34933"
                        y3="1.32312"
                        z3="-0.14419"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.38508"
                        y3="-2.62454"
                        z3="1.21219"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.10836"
                        y3="1.49283"
                        z3="-0.0773"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.3197"
                        y3="-0.96043"
                        z3="1.50529"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.31757"
                        y3="-2.03906"
                        z3="0.09019"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.32217"
                        y3="2.26017"
                        z3="-0.33244"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.80375"
                        y3="-2.00834"
                        z3="0.38591"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.77772"
                        y3="2.30223"
                        z3="-0.04318"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.82299"
                        y3="1.87729"
                        z3="1.13893"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.02392"
                        y3="1.67634"
                        z3="-0.65244"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-10.1053"
                        y3="0.78504"
                        z3="0.48682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C22H26N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</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/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,6,7,15,16,20,21,13,14,23,24,5,8,17,25,12,19,18,22,11,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:52OONN1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;;s11;s11;s12s13;s12s14;s12;s17;s18;s19;s19;s2;s20s22;s21s22;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s23;s24;s26;s26;s26;/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-31768.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=000246455.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 14 14 12 12 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="52">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 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="52">0 0 2 2 0 0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 11 22 26 5 6 7 25 8 27 28 9 29 30 10 31 32 33 34 35 36 37 38 39 40 13 14 15 16 17 15 41 16 42 43 44 18 45 19 25 20 21 23 46 24 47 23 24 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4652 1.3697 1.3755 1.4485 1.495 1.5016 1.4996 1.1568 1.5364 1.1119 1.1113 1.5292 1.1133 1.1115 1.5289 1.1142 1.1113 1.1019 1.1018 1.096 1.0989 1.0947 1.0948 1.0988 1.0958 1.4138 1.4008 1.4133 1.4028 1.4652 1.3863 1.0875 1.3971 1.0855 1.0906 1.0917 1.3485 1.0984 1.4801 1.4353 1.4096 1.4018 1.3881 1.0907 1.3973 1.0914 1.4121 1.4006 1.0879 1.0848 1.0936 1.0938 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 22 5 5 6 3 3 3 8 8 27 3 3 3 9 9 29 3 3 3 10 10 31 1 1 1 5 5 33 6 6 6 35 35 36 7 7 7 38 38 39 1 1 13 15 15 16 11 11 15 11 11 16 12 12 13 12 12 14 12 12 18 17 17 19 18 18 20 19 19 23 19 19 24 2 2 23 20 20 22 21 21 22 2 2 2 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 26 6 7 7 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 13 14 14 16 17 17 15 41 41 16 42 42 13 43 43 14 44 44 18 45 45 19 25 25 20 21 21 23 46 46 24 47 47 23 24 24 22 48 48 22 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">118.3514 117.9456 111.1385 112.1539 111.8627 106.0575 111.873 114.2322 109.3465 109.8857 105.4305 109.8838 108.3036 112.7569 108.9886 110.1855 106.5929 110.0708 107.8538 112.8097 109.0591 110.2981 106.602 102.2823 109.2865 108.7354 112.4503 112.9775 110.6894 112.0776 110.9039 111.0342 106.8092 107.8923 107.9205 111.0222 110.8771 112.2305 107.8268 107.79 106.8833 112.9048 125.5503 121.5436 119.3078 118.6812 121.9992 118.7768 119.3324 121.8907 118.6079 121.6825 119.7084 120.7741 119.6502 119.573 120.9832 120.0089 119.0058 126.476 114.4534 119.0688 122.0826 123.2112 114.7041 119.9407 120.2703 119.789 120.4963 119.7035 119.7983 120.7314 119.8843 119.3843 112.5947 125.6561 121.7492 118.7271 121.8258 119.4465 118.5048 119.857 121.6379 110.3379 110.3473 101.7131 112.0314 110.9981 110.96</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0547</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1913</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">11 11 11 8 8 26 26 22 22 22 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 11 11 41 41 11 11 42 42 12 12 45 45 17 17 25 25 18 18 21 21 18 18 20 20 19 19 46 46 19 19 47 47 2 2 24 24 2 2 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">8 8 8 11 11 22 22 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 33 34 13 14 23 24 50 51 52 8 27 28 8 27 28 9 29 30 9 29 30 10 31 32 10 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 41 15 41 16 42 16 42 13 43 13 43 14 44 14 44 18 45 18 45 12 43 12 43 12 44 12 44 19 25 19 25 20 21 20 21 23 46 23 46 24 47 24 47 22 48 22 48 22 49 22 49 20 48 20 48 21 49 21 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-177.1115 -57.7545 63.172 178.7547 -1.6514 -179.0425 1.0153 -62.6216 61.7209 179.5298 98.8658 -141.9892 -22.3127 -135.084 -15.939 103.7375 -159.4817 -40.5292 77.1769 74.3068 -166.7407 -49.0345 71.5633 -169.5596 -52.1011 -162.7813 -43.9042 73.5543 -172.7299 70.1596 -56.027 66.4771 -50.6333 -176.82 -48.7921 -165.9026 67.9107 -68.9072 50.3658 170.3503 172.5618 -68.1653 51.8192 55.9288 175.2017 -64.8138 171.12 51.2791 -68.1716 52.9836 -66.8572 173.692 -63.766 176.3932 56.9425 179.7783 -0.3047 0.166 -179.917 179.83 0.2255 -0.6089 179.7865 -0.8709 179.7341 -179.6434 0.9616 0.4141 -179.0508 179.1442 -0.3207 -137.6131 41.8918 43.6491 -136.846 0.5814 179.9769 -179.3334 0.0621 0.3107 179.7809 179.9233 -0.6065 -179.9699 0.5859 0.5458 -178.8984 -54.5477 125.4623 124.9404 -55.0496 179.5311 -0.9665 -0.4788 179.0235 -179.4314 0.4778 0.5786 -179.5122 0.1325 179.8506 -179.3694 0.3487 -0.3264 179.8779 179.7639 -0.0318 -179.8234 0.4516 0.1214 -179.6036 179.9117 -0.2965 -0.0256 179.7662</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">269</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 14988 LenP2D= 45696.</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= 312 RedAO= T EigKep= 6.47D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 12 out of a maximum of 269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00202 0.00292 0.00372 0.00377 0.00382 0.00439 0.00525 0.00830 0.01050 0.01093 0.01709 0.01721 0.01757 0.01943 0.01971 0.01988 0.02007 0.02009 0.02010 0.02055 0.02059 0.02073 0.02076 0.02087 0.02091 0.02096 0.02098 0.02101 0.02106 0.02110 0.02143 0.02155 0.02342 0.02735 0.03955 0.04048 0.04300 0.05256 0.05351 0.05407 0.05424 0.05496 0.05501 0.05580 0.05632 0.05742 0.07333 0.08764 0.09146 0.09251 0.09364 0.09949 0.10604 0.10935 0.12481 0.12863 0.12880 0.13387 0.15349 0.15791 0.15972 0.15979 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16049 0.16089 0.16124 0.16250 0.18024 0.18692 0.20953 0.21892 0.21946 0.21986 0.22056 0.22612 0.22789 0.23031 0.23424 0.23992 0.24063 0.24506 0.24979 0.25000 0.25105 0.25942 0.28713 0.29135 0.29462 0.29560 0.31141 0.31458 0.32223 0.32272 0.32275 0.32411 0.32458 0.32472 0.32774 0.33453 0.33474 0.33676 0.33796 0.33820 0.33886 0.34009 0.34147 0.34198 0.34240 0.34266 0.34310 0.34342 0.34391 0.34691 0.34740 0.34802 0.35043 0.35089 0.35327 0.35372 0.35570 0.36333 0.36880 0.38981 0.40367 0.40445 0.40959 0.41342 0.41904 0.44191 0.44543 0.44716 0.45167 0.45622 0.45814 0.47261 0.47789 0.50246 0.51198 0.52346 0.64123 1.20703</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.53276390D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00152609 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="259">2.79581 2.63662 2.64707 2.77028 2.80270 2.81363 2.80992 2.26469 2.89931 2.08636 2.10557 2.91104 2.09097 2.11532 2.91101 2.08801 2.11557 2.09157 2.09482 2.08783 2.08605 2.08997 2.09010 2.08598 2.08881 2.68231 2.68400 2.70876 2.69799 2.76165 2.64585 2.06739 2.65783 2.06667 2.07321 2.06375 2.62293 2.07601 2.81925 2.72128 2.69745 2.68494 2.64923 2.06928 2.66487 2.07056 2.68211 2.67612 2.06765 2.06710 2.09233 2.09226 2.07803 2.06298 2.05070 1.96837 1.98477 1.98342 1.91452 1.91867 1.96602 1.89385 1.90652 1.86241 1.97349 1.87878 1.94132 1.89392 1.91734 1.85408 1.96912 1.87873 1.94492 1.89374 1.91576 1.85706 1.86275 1.92449 1.91329 1.92320 1.93823 1.90182 1.95455 1.92189 1.92705 1.88301 1.87694 1.89870 1.92805 1.92303 1.95222 1.89781 1.87699 1.88405 2.01999 2.17488 2.08831 2.04345 2.04114 2.19860 2.08897 2.07242 2.12180 2.09564 2.11046 2.07709 2.12991 2.07614 2.07713 2.12008 2.10046 2.06264 2.30648 1.97231 2.00432 2.14948 2.11930 2.01422 2.13061 2.10396 2.04861 2.11887 2.10113 2.06279 2.12774 2.08467 2.07075 2.01464 2.18102 2.08748 2.09744 2.11654 2.06909 2.08599 2.08051 2.11669 1.94157 1.94166 1.83478 1.91345 1.91546 1.91552 3.18074 3.13776 -3.13519 -1.04639 1.04738 3.13527 -0.00532 -3.13074 0.00078 -1.07061 1.06818 3.14044 1.55514 -2.64692 -0.57245 -2.43700 -0.35587 1.71859 -2.67834 -0.58662 1.43781 1.31312 -2.87834 -0.85391 1.28676 -2.90762 -0.87766 -2.71279 -0.62398 1.40598 -3.07294 1.12060 -0.98842 1.11393 -0.97571 -3.08473 -0.91016 -2.99980 1.17436 -1.09098 1.00419 3.10120 3.10919 -1.07883 1.01818 1.08910 -3.09891 -1.00190 3.13224 1.03497 -1.06075 1.05212 -1.04515 -3.14087 -0.97055 -3.06783 1.11964 3.14063 -0.00137 -0.00191 3.13927 -3.13931 0.00442 0.00332 -3.13614 0.00476 -3.13868 -3.13990 -0.00016 -0.00330 3.13676 -3.14151 -0.00145 3.09935 -0.02758 -0.04562 3.11064 -0.00222 3.14122 3.13980 0.00006 -0.00064 -3.14073 3.13886 -0.00123 3.11621 -0.04673 -0.04026 3.07999 -0.29827 2.84707 2.86349 -0.27436 3.12280 -0.04912 -0.02243 3.08884 -3.12437 0.00894 0.02080 -3.12907 0.00829 3.13314 -3.10362 0.02122 -0.00495 3.13652 -3.13832 0.00315 3.14045 0.01516 0.00835 -3.11694 -3.14113 0.00059 -0.01000 3.13172</array>
                     </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">0.000120 0.000023 0.006368 0.001526</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">-3.982562e-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="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">8 11 22 26 5 6 7 25 8 27 28 9 29 30 10 31 32 33 34 35 36 37 38 39 40 13 14 15 16 17 15 41 16 42 43 44 18 45 19 25 20 21 23 46 24 47 23 24 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4794 1.3951 1.4007 1.4659 1.4832 1.489 1.487 1.1984 1.5343 1.104 1.1142 1.5404 1.1065 1.1194 1.5404 1.1049 1.1195 1.1068 1.1085 1.1048 1.1039 1.106 1.106 1.1039 1.1053 1.4194 1.4203 1.4334 1.4277 1.4615 1.4001 1.094 1.4064 1.0936 1.0971 1.0921 1.388 1.0985 1.4919 1.4401 1.4274 1.4208 1.4019 1.095 1.4102 1.0957 1.4193 1.4161 1.0942 1.0939 1.1072 1.1072 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 22 5 5 6 3 3 3 8 8 27 3 3 3 9 9 29 3 3 3 10 10 31 1 1 1 5 5 33 6 6 6 35 35 36 7 7 7 38 38 39 1 1 13 15 15 16 11 11 15 11 11 16 12 12 13 12 12 14 12 12 18 17 17 19 18 18 20 19 19 23 19 19 24 2 2 23 20 20 22 21 21 22 2 2 2 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 26 6 7 7 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 13 14 14 16 17 17 15 41 41 16 42 42 13 43 43 14 44 44 18 45 45 19 25 25 20 21 21 23 46 46 24 47 47 23 24 24 22 48 48 22 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">118.1921 117.4908 112.7671 113.7089 113.6442 109.6958 109.925 112.6461 108.5096 109.2383 106.709 113.0857 107.6326 111.2312 108.5001 109.8632 106.2337 112.8183 107.6517 111.4314 108.5017 109.7633 106.4057 106.7229 110.2599 109.6199 110.1994 111.0563 108.9668 112.0031 110.1122 110.4021 107.8977 107.5353 108.7821 110.4651 110.1818 111.857 108.7342 107.5453 107.9488 115.7416 124.6077 119.6506 117.0853 116.9476 125.9667 119.6898 118.7401 121.5701 120.071 120.9177 119.0111 122.0325 118.9521 119.0153 121.4699 120.3494 118.1806 132.1404 113.0055 114.8492 123.1712 121.4184 115.4005 122.0792 120.5442 117.3762 121.4024 120.3849 118.1911 121.9112 119.4452 118.6419 115.4323 124.9622 119.6032 120.1747 121.2722 118.5464 119.5184 119.2066 121.275 111.2402 111.2438 105.1247 109.6347 109.7509 109.7552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.201</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">11 11 11 8 8 26 26 22 22 22 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 11 11 41 41 11 11 42 42 12 12 45 45 17 17 25 25 18 18 21 21 18 18 20 20 19 19 46 46 19 19 47 47 2 2 24 24 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">8 8 8 11 11 22 22 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">5 33 34 13 14 23 24 50 51 52 8 27 28 8 27 28 9 29 30 9 29 30 10 31 32 10 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 41 15 41 16 42 16 42 13 43 13 43 14 44 14 44 18 45 18 45 12 43 12 43 12 44 12 44 19 25 19 25 20 21 20 21 23 46 23 46 24 47 24 47 22 48 22 48 22 49 22 49 20 48 20 48 21 49 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-179.6554 -59.9714 59.9883 179.6643 -0.2622 -179.3697 0.0644 -61.3417 61.1989 179.9321 89.2115 -151.5517 -32.6965 -139.5385 -20.3017 98.5535 -153.4513 -33.6224 82.3654 75.2664 -164.9047 -48.9169 73.6909 -166.6282 -50.3127 -155.4912 -35.8103 80.5052 -176.0711 64.2059 -56.6409 63.826 -55.897 -176.7437 -52.148 -171.871 67.2822 -62.6326 57.431 177.5652 178.0372 -61.8993 58.2349 62.2953 -177.6411 -57.507 179.4916 59.3319 -60.7472 60.3024 -59.8573 -179.9364 -55.5913 -175.751 64.1699 179.9528 -0.0778 -0.1168 179.8526 -179.8705 0.2625 0.2058 -179.6613 0.3038 -179.8105 -179.899 -0.0133 -0.2117 179.7014 -179.9883 -0.0753 177.5017 -1.6369 -2.7214 178.14 -0.1436 179.9707 179.8879 0.0022 -0.0366 -179.9515 179.833 -0.0819 178.5494 -2.6473 -2.3244 176.4789 -17.1071 163.1136 164.0234 -15.7559 178.9336 -2.7887 -1.2805 176.9973 -179.0176 0.4965 1.193 -179.2929 0.4734 179.5197 -177.841 1.2053 -0.2938 179.7102 -179.8117 0.1923 179.9376 0.8656 0.471 -178.6011 -179.9716 0.0242 -0.5594</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.714201"
                                 y3="-1.003007"
                                 z3="0.504257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.281767"
                                 y3="0.003316"
                                 z3="0.370545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="7.005253"
                                 y3="0.468131"
                                 z3="-0.055769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.843226"
                                 y3="1.233412"
                                 z3="-2.456291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.994624"
                                 y3="-0.609551"
                                 z3="0.172729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.575732"
                                 y3="0.959794"
                                 z3="1.24333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="8.079313"
                                 y3="0.042638"
                                 z3="-1.011865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.62041"
                                 y3="0.073206"
                                 z3="0.095316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="8.187564"
                                 y3="2.347909"
                                 z3="1.050472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.516216"
                                 y3="-0.039233"
                                 z3="-2.430968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.366621"
                                 y3="-0.758211"
                                 z3="0.49264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.415233"
                                 y3="-0.554433"
                                 z3="0.559755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.600038"
                                 y3="-1.88113"
                                 z3="0.88006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.762781"
                                 y3="0.458541"
                                 z3="0.150301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.218975"
                                 y3="-1.766275"
                                 z3="0.91555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.36888"
                                 y3="0.546635"
                                 z3="0.18476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.87736"
                                 y3="-0.481427"
                                 z3="0.62134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.690239"
                                 y3="0.094428"
                                 z3="-0.287492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.161495"
                                 y3="0.112491"
                                 z3="-0.12658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.862407"
                                 y3="-1.094329"
                                 z3="0.071909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.862347"
                                 y3="1.325737"
                                 z3="-0.17089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.925134"
                                 y3="0.144746"
                                 z3="0.192889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.240991"
                                 y3="-1.089834"
                                 z3="0.233828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.249895"
                                 y3="1.355189"
                                 z3="-0.008327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.209944"
                                 y3="0.7242"
                                 z3="-1.484479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.100087"
                                 y3="1.197739"
                                 z3="0.328149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.054904"
                                 y3="-1.404953"
                                 z3="-0.601868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.101003"
                                 y3="-1.135731"
                                 z3="1.14575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.748163"
                                 y3="1.028517"
                                 z3="1.984882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.329474"
                                 y3="0.264674"
                                 z3="1.672385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.885498"
                                 y3="0.811294"
                                 z3="-0.984095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.551072"
                                 y3="-0.922687"
                                 z3="-0.728017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.366697"
                                 y3="0.393469"
                                 z3="-0.928068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.51619"
                                 y3="0.911537"
                                 z3="0.802654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.090563"
                                 y3="2.317513"
                                 z3="0.43009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.479716"
                                 y3="3.022088"
                                 z3="0.548529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.455411"
                                 y3="2.796382"
                                 z3="2.012552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.315889"
                                 y3="-0.194435"
                                 z3="-3.162467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.991373"
                                 y3="0.888368"
                                 z3="-2.698086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.795357"
                                 y3="-0.856756"
                                 z3="-2.544447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.106346"
                                 y3="-2.807903"
                                 z3="1.139747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.349327"
                                 y3="1.323122"
                                 z3="-0.144185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.385079"
                                 y3="-2.624537"
                                 z3="1.212193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.108358"
                                 y3="1.492826"
                                 z3="-0.077301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.3197"
                                 y3="-0.960433"
                                 z3="1.505291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.317573"
                                 y3="-2.039063"
                                 z3="0.090188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.32217"
                                 y3="2.260166"
                                 z3="-0.332444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.803749"
                                 y3="-2.008339"
                                 z3="0.38591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.777724"
                                 y3="2.302228"
                                 z3="-0.043182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.822991"
                                 y3="1.877289"
                                 z3="1.138933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.023917"
                                 y3="1.676342"
                                 z3="-0.65244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.105304"
                                 y3="0.785038"
                                 z3="0.486824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,6,7,15,16,20,21,13,14,23,24,5,8,17,25,12,19,18,22,11,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:52OONN1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;;s11;s11;s12s13;s12s14;s12;s17;s18;s19;s19;s2;s20s22;s21s22;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7155602 0.0470425 0.0463601</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-9.96359 -9.95114 -9.94928 -9.93859 -9.93442 -9.92179 -9.92133 -9.92067 -9.91861 -9.91519 -9.91156 -9.91004 -9.90843 -9.90816 -9.90781 -9.90753 -9.90449 -9.90280 -9.90146 -9.87997 -9.87942 -0.98517 -0.98150 -0.84457 -0.83504 -0.79735 -0.78832 -0.75027 -0.71235 -0.69516 -0.68946 -0.68878 -0.68548 -0.66778 -0.64388 -0.62721 -0.58902 -0.57977 -0.56308 -0.55989 -0.54881 -0.53562 -0.52800 -0.51307 -0.49344 -0.48563 -0.46373 -0.44896 -0.44504 -0.43628 -0.42753 -0.42524 -0.42132 -0.40876 -0.40691 -0.40340 -0.39956 -0.38729 -0.38532 -0.38370 -0.38190 -0.37567 -0.36629 -0.35280 -0.34760 -0.34601 -0.33788 -0.33723 -0.33216 -0.32727 -0.32211 -0.31878 -0.31702 -0.31017 -0.30929 -0.29497 -0.29391 -0.29080 -0.28785 -0.28530 -0.28369 -0.28043 -0.27831 -0.24293 -0.23555 -0.23316 -0.19896 -0.18356 -0.16776</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.07849 -0.04087 -0.03909 -0.02658 -0.01172 0.01464 0.04756 0.05449 0.07801 0.07875 0.08414 0.08554 0.08925 0.09175 0.09373 0.09975 0.10474 0.10755 0.11114 0.12046 0.12378 0.12611 0.12792 0.13687 0.14244 0.14442 0.15227 0.15508 0.15789 0.16092 0.16530 0.16942 0.17046 0.17237 0.17342 0.17565 0.18108 0.18602 0.19218 0.19463 0.19602 0.20125 0.20177 0.20421 0.20675 0.20966 0.21390 0.22006 0.22198 0.22426 0.23071 0.23553 0.24274 0.25239 0.26501 0.27202 0.27735 0.27856 0.28136 0.28869 0.29237 0.29779 0.30008 0.30312 0.30408 0.30824 0.31119 0.31793 0.31962 0.32624 0.33058 0.33316 0.33799 0.34283 0.34724 0.35081 0.35305 0.35541 0.37016 0.37185 0.37607 0.38175 0.38577 0.38917 0.39366 0.39526 0.39960 0.40461 0.40904 0.41114 0.41622 0.42316 0.42625 0.43380 0.43997 0.44229 0.44480 0.45192 0.45294 0.45878 0.46371 0.46630 0.47551 0.47800 0.48702 0.49219 0.49601 0.50193 0.51748 0.53096 0.54895 0.55591 0.57060 0.57401 0.58192 0.58511 0.60037 0.61411 0.63397 0.63830 0.64144 0.65217 0.65657 0.66324 0.67226 0.68222 0.71553 0.73146 0.74256 0.75191 0.76903 0.77819 0.78971 0.79706 0.79882 0.83130 0.83310 0.84804 0.86646 0.88057 0.89412 0.90921 0.91154 0.91839 0.92567 0.92765 0.94714 0.95521 0.96258 0.97017 0.98036 0.99149 1.00223 1.02672 1.03126 1.03923 1.04410 1.04798 1.05106 1.05486 1.05903 1.07156 1.08317 1.09122 1.09271 1.10069 1.10285 1.11121 1.11744 1.13784 1.14399 1.15192 1.17284 1.18335 1.18729 1.18854 1.20838 1.23075 1.26579 1.27864 1.30674 1.33446 1.35294 1.36283 1.38033 1.40536 1.42140 1.47762 1.49679 1.51806 1.79191 1.81734 22.26057 22.37843 22.48906 22.49714 22.51602 22.52924 22.54570 22.55831 22.57422 22.57500 22.58701 22.63417 22.63507 22.64683 22.65537 22.65813 22.68278 22.71447 22.73498 22.75997 22.79274 22.80255 31.51850 31.53352 41.56307 41.57483</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 y3="-0.115043"
                                 z3="0.056444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.990444"
                                 y3="2.618338"
                                 z3="0.693738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.988757"
                                 y3="-0.47729"
                                 z3="-2.306667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.422567"
                                 y3="-0.909873"
                                 z3="0.414072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.419532"
                                 y3="-0.571099"
                                 z3="0.330658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.568717"
                                 y3="-1.960199"
                                 z3="0.841342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.859364"
                                 y3="0.305614"
                                 z3="-0.05765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.180144"
                                 y3="-1.786994"
                                 z3="0.795963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.462733"
                                 y3="0.466974"
                                 z3="-0.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.87978"
                                 y3="-0.509759"
                                 z3="0.332589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.76981"
                                 y3="0.502207"
                                 z3="0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.25143"
                                 y3="0.33421"
                                 z3="0.047742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.867556"
                                 y3="-0.952765"
                                 z3="0.08773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.10702"
                                 y3="1.468494"
                                 z3="0.049772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.094043"
                                 y3="0.054881"
                                 z3="0.173135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.260726"
                                 y3="-1.093884"
                                 z3="0.154196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.510169"
                                 y3="1.343688"
                                 z3="0.114388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.308471"
                                 y3="1.808347"
                                 z3="-0.393494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.372928"
                                 y3="0.953663"
                                 z3="0.24703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.271181"
                                 y3="-1.545374"
                                 z3="-0.421426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.251698"
                                 y3="-1.056493"
                                 z3="1.289831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.612331"
                                 y3="1.307331"
                                 z3="1.723754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.288284"
                                 y3="0.706455"
                                 z3="1.720306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="9.099114"
                                 y3="0.633505"
                                 z3="-0.821039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.762717"
                                 y3="-1.048273"
                                 z3="-0.34009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.558262"
                                 y3="0.1327"
                                 z3="-1.008464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.577585"
                                 y3="0.796968"
                                 z3="0.667753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.911167"
                                 y3="2.587905"
                                 z3="0.083851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.210702"
                                 y3="3.132706"
                                 z3="0.105484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.208734"
                                 y3="3.218032"
                                 z3="1.596984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.888599"
                                 y3="-0.848119"
                                 z3="-2.832107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.622094"
                                 y3="0.425469"
                                 z3="-2.825424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.209861"
                                 y3="-1.257282"
                                 z3="-2.388671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.018419"
                                 y3="-2.890941"
                                 z3="1.199632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.497671"
                                 y3="1.126258"
                                 z3="-0.397027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.46946"
                                 y3="-2.606221"
                                 z3="1.128428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.062965"
                                 y3="1.413849"
                                 z3="-0.465261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.348223"
                                 y3="-1.442551"
                                 z3="0.675028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.257413"
                                 y3="-1.860683"
                                 z3="0.038589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.670433"
                                 y3="2.472559"
                                 z3="0.007969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.731133"
                                 y3="-2.081495"
                                 z3="0.176922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.126802"
                                 y3="2.247185"
                                 z3="0.118032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.191905"
                                 y3="1.598753"
                                 z3="1.128513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.268093"
                                 y3="1.551236"
                                 z3="-0.679126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.384606"
                                 y3="0.526058"
                                 z3="0.300951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,6,7,15,16,20,21,13,14,23,24,5,8,17,25,12,19,18,22,11,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:52OONN1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;;s11;s11;s12s13;s12s14;s12;s17;s18;s19;s19;s2;s20s22;s21s22;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7006688 0.0455853 0.0439927</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= 280 280 280 280 280 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 14763 LenP2D= 44997.</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= 312 RedAO= T EigKep= 5.39D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 278 278 279 279 279 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.91257022313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.06185036328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149280140149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.23538023827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173529874987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.49768169111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.737698547156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.22295622052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.725274529411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31877073173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095814511206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31924398080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473249070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31936940950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125428697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31940262347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033213971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31941345790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010834427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31932359130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089866599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31933194944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008358146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31932997252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001976924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31933213226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002159738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31933215323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31933215366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31933215370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31933215372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1112.31933215</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">1.107710403276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.624113344305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.386451179800e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.07680077e-01 1.68142321e-01 1.26946868e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 7 7 6 6 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">0.007920987 -0.003098737 0.000392639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010184663 -0.005122047 0.001561067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012955213 -0.014377199 0.008520747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027366345 0.040222757 -0.077443935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099291 0.011229857 -0.007951172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009130604 0.005477420 -0.004815900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001723973 0.011990777 0.000571636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003195056 -0.016860697 0.004149821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546198 0.003950392 0.001231527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000271870 0.001602410 -0.003493860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001534892 -0.012680072 0.003925342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010115692 -0.000874409 0.001345803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940935 0.000809259 -0.000583434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947057 0.004536929 -0.001948576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003887638 -0.004919633 0.005505509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624727 0.008164112 -0.004388664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016784574 -0.012575831 0.013867692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013821388 0.011678369 -0.011276567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005293763 -0.000251045 -0.000672836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004800630 -0.006703589 0.002534320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003160942 0.005408044 -0.003355210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982548 -0.013022143 0.001961238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000476989 0.000952279 0.000419535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002954594 0.004513116 -0.000364700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021837065 -0.036316460 0.073590564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007747057 -0.011066264 0.001952533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000439159 0.005474591 0.001639603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717400 0.003271147 0.001187479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001959479 -0.000753506 -0.003919836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001776913 -0.003779007 0.000356310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004804152 -0.003937205 -0.000452835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667476 -0.003537223 0.002475843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003308294 0.003155564 -0.002481737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003811283 0.004667520 0.000501609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005397019 -0.000218780 -0.001768815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004253709 0.000405100 -0.000860159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003161200 0.002446716 0.006395853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005263293 -0.002457154 -0.004669283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358843 0.004326822 0.001083338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104921 -0.005388870 -0.000579160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003038789 -0.002689940 0.000576081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003333542 0.004114746 -0.001035521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002766557 -0.002688138 0.001079535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010142 0.001493849 0.000032852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638232 -0.001263824 -0.002353329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249644 -0.002452850 -0.000623702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001902921 0.002164955 -0.000630669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003177357 -0.002158720 0.000316059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403294 0.005163167 0.000070074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153346 0.008104286 0.004453371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229099 0.006834128 -0.005782605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382996 0.007035033 -0.000245472</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077443935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011316868</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">-1112.34433637591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438366886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047292951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438362713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438386782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438392332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438393267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438393361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438393371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438393376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1112.34438393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.106622740531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.564588650864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.357138337182e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.799031 -18.798637 -14.010727 -13.991877 -9.973804 -9.969874 -9.955070 -9.954883 -9.945773 -9.945520 -9.926572 -9.926168 -9.924455 -9.923732 -9.923246 -9.922090 -9.916314 -9.913778 -9.912960 -9.912601 -9.911714 -9.911392 -9.910224 -9.909209 -9.885431 -9.885032 -0.975341 -0.974080 -0.839832 -0.834967 -0.791285 -0.784565 -0.745231 -0.711964 -0.693041 -0.689768 -0.686823 -0.683669 -0.668144 -0.644445 -0.629534 -0.595213 -0.581186 -0.563493 -0.562199 -0.550011 -0.535251 -0.528479 -0.511476 -0.491471 -0.486131 -0.465387 -0.450894 -0.445642 -0.432680 -0.426223 -0.422205 -0.417280 -0.411241 -0.408052 -0.403743 -0.399652 -0.385041 -0.383378 -0.381052 -0.374889 -0.372275 -0.365150 -0.358344 -0.350643 -0.350022 -0.340588 -0.338711 -0.334958 -0.330782 -0.323200 -0.320914 -0.318300 -0.313786 -0.312545 -0.301339 -0.298000 -0.294979 -0.291049 -0.290264 -0.285388 -0.284009 -0.276870 -0.246893 -0.235633 -0.232994 -0.210763 -0.177785 -0.165646 -0.095240 -0.044525 -0.043748 -0.025677 -0.011669 -0.007433 0.039221 0.044105 0.066187 0.074688 0.080809 0.083340 0.086543 0.088584 0.095585 0.097189 0.099617 0.100978 0.114263 0.117481 0.121716 0.126013 0.127498 0.134556 0.140178 0.143481 0.146960 0.150076 0.156603 0.157304 0.162819 0.164302 0.164639 0.168851 0.170238 0.173670 0.177269 0.181681 0.184770 0.186681 0.193266 0.194689 0.201941 0.207759 0.208808 0.212235 0.215176 0.218993 0.227187 0.230103 0.234853 0.242152 0.250456 0.257327 0.261596 0.263319 0.268316 0.270864 0.277105 0.280958 0.288153 0.291666 0.293164 0.294023 0.298178 0.302754 0.304777 0.308914 0.314640 0.317736 0.327850 0.330963 0.332455 0.341097 0.344765 0.349294 0.352572 0.355608 0.365129 0.368769 0.370263 0.376169 0.379240 0.382353 0.384997 0.391670 0.394490 0.398272 0.404853 0.410787 0.411528 0.414409 0.422107 0.425298 0.429763 0.431805 0.435068 0.442025 0.446909 0.452168 0.459395 0.463200 0.468134 0.476491 0.485639 0.490341 0.492915 0.499486 0.505120 0.525872 0.531052 0.545608 0.546790 0.564845 0.575352 0.579031 0.603503 0.608092 0.616500 0.629069 0.633456 0.636324 0.646550 0.660063 0.674190 0.696617 0.717047 0.733650 0.748135 0.755389 0.773665 0.779625 0.791139 0.793919 0.801116 0.829665 0.849919 0.856828 0.863336 0.881635 0.892508 0.902636 0.913416 0.920148 0.926705 0.927436 0.948762 0.957481 0.962597 0.967799 0.980622 0.987230 1.013039 1.026623 1.038588 1.040410 1.043591 1.052277 1.060686 1.062942 1.069595 1.070427 1.080526 1.083612 1.088976 1.095870 1.103586 1.107667 1.119173 1.129007 1.159758 1.171141 1.178124 1.182888 1.194978 1.210792 1.218475 1.242678 1.285193 1.291246 1.303712 1.324335 1.350527 1.358891 1.390259 1.409026 1.430096 1.464705 1.482088 1.511677 1.775807 1.801052 22.255505 22.395237 22.487470 22.491484 22.507912 22.525354 22.550153 22.551804 22.567004 22.571915 22.587811 22.623365 22.625285 22.640369 22.647494 22.656003 22.703767 22.720085 22.728568 22.764106 22.783124 22.794489 31.508319 31.531613 41.550909 41.558875</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.115925 29.116469 22.047718 22.049895 15.956578 15.956859 15.958292 15.958101 15.950291 15.950901 15.953586 15.957268 15.954411 15.959322 15.954552 15.959357 15.954515 15.954461 15.953987 15.953616 15.954338 15.953964 15.953986 15.954255 15.957102 15.957105 2.533583 2.542657 1.720742 2.166420 1.563733 1.533770 1.626284 1.608607 1.599728 1.394656 1.601955 1.616407 1.671580 1.567317 1.701502 1.623056 1.473399 1.396825 1.453914 1.557792 1.600867 1.523797 1.323702 1.208046 1.399082 1.652230 1.389944 1.063530 1.388511 1.260419 1.371469 1.166417 1.194414 1.243446 1.280767 1.108011 1.162675 1.171386 1.195819 1.305471 1.399522 1.302047 1.092712 1.544118 1.170086 1.283736 1.131347 1.468866 1.244853 1.242773 1.367905 1.526285 1.219810 1.226335 1.332231 1.923129 1.634432 1.373474 1.360718 1.508758 1.981693 1.782113 1.545726 1.150923 1.161862 1.699461 1.616549 1.709120 1.560600 1.387289 1.375439 1.691627 1.833847 1.704678 1.899994 2.107225 1.839711 1.127109 1.099143 1.062220 1.237464 1.257837 1.397118 1.227646 1.412536 1.494690 1.312214 1.309741 1.589761 1.361686 1.810375 1.255747 1.174763 1.371190 1.414974 1.497055 1.345354 1.226860 1.294157 1.355266 1.183918 1.124905 1.400331 1.411032 1.247446 1.409875 1.245879 1.198807 1.341399 1.597979 1.307344 1.562016 1.454000 1.494148 1.263879 1.500971 1.114968 1.472647 1.216412 1.420609 1.375803 1.353460 1.343345 1.600071 1.387139 1.376824 1.379600 1.633709 1.214272 1.878402 1.559381 1.469425 1.495826 1.338400 1.372280 1.632975 1.528375 1.489025 1.446879 1.652266 1.577851 1.798040 1.908831 1.581289 1.444439 1.759363 1.727329 1.707811 1.677768 2.070298 1.874545 1.862868 2.168398 1.641947 1.779917 2.141398 1.984895 2.283206 1.716130 1.672340 1.772643 2.038491 1.952479 1.878879 2.285843 2.110507 1.675660 2.012230 1.801237 2.061454 2.033462 1.881688 1.941755 2.108599 2.082036 1.759602 1.683710 1.604897 2.241270 1.970333 2.152097 2.018232 2.556885 2.279119 2.944223 2.186531 3.119297 2.686152 2.247945 2.148324 2.122773 1.848399 2.498796 2.067237 2.215013 2.564717 2.366847 2.254991 2.308885 2.667950 2.439151 2.372769 2.410106 2.679951 2.593557 3.834412 2.880341 2.888846 2.831501 2.918369 2.833033 2.710780 2.873811 2.843194 2.850970 2.936733 2.914547 2.851854 2.920842 2.833635 2.915316 2.900627 2.833031 2.844010 2.610122 2.694680 2.979643 2.776851 3.015144 2.627588 2.784603 2.719493 2.705164 2.901392 2.805535 2.786853 2.589762 2.728497 2.769003 2.690351 2.798970 2.730574 2.879950 2.808963 2.860896 2.839074 2.851202 2.832490 2.742653 2.890733 2.908660 2.715900 3.392408 3.005204 2.924289 2.968094 3.220402 3.701225 5.380104 5.351468 57.412457 57.406129 57.409409 57.405202 57.390819 57.405545 57.410271 57.409014 57.407421 57.406883 57.399253 57.399725 57.385065 57.382900 57.387473 57.404157 57.395854 57.398436 57.398571 57.395424 57.383205 57.380695 80.058976 80.072369 105.841725 105.841670</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-25T17:59:11.000+01:00</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     </list>
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                  </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">1.13232 0.85936 0.94385 0.90776 0.98472 1.17069 1.27609 0.18782 0.35433 0.44146 1.13233 0.85936 0.94597 0.90069 0.98302 1.13859 1.30687 0.18548 0.33025 0.47821 1.15937 0.83096 0.82585 0.75366 0.96208 1.02090 1.03041 0.14191 0.18981 0.19570 1.16041 0.82964 0.94775 0.77624 0.84044 1.02283 0.84861 0.21585 0.17154 0.23430 1.17431 0.81415 0.73022 0.65707 0.82951 0.86209 0.94739 0.04463 0.12976 0.21563 1.17437 0.81426 0.73485 0.61599 0.93108 0.85948 0.82811 0.17592 0.07437 0.12138 1.17436 0.81427 0.73452 0.61410 0.83386 0.92374 0.86346 0.12360 0.17395 0.06995 1.17446 0.81406 0.75153 0.61909 0.80955 0.81916 0.94511 0.04529 0.11552 0.20377 1.17426 0.81435 0.72712 0.67553 0.91969 0.86897 0.91638 0.22161 0.13917 0.21145 1.17426 0.81434 0.72723 0.67814 0.91537 0.92309 0.86587 0.21180 0.22980 0.13066 1.17447 0.81399 0.77796 0.31329 0.77122 0.93736 0.81814 -0.05374 -0.05182 0.15489 1.17433 0.81393 0.75115 0.42610 0.90161 0.89918 0.81282 -0.14387 -0.25042 0.13593 1.17433 0.81407 0.74621 0.56945 0.92009 0.90914 0.80430 0.06533 0.16453 0.23242 1.17431 0.81406 0.74512 0.54902 0.93178 0.89708 0.81148 0.06418 0.13236 0.25788 1.17441 0.81399 0.75349 0.55775 0.93091 0.90094 0.77144 0.12192 0.14213 0.23747 1.17438 0.81389 0.75108 0.59649 0.91770 0.92389 0.76740 0.02162 0.14241 0.21474 1.17438 0.81382 0.74990 0.61647 0.91914 0.91558 0.76522 0.03154 0.17291 0.23477 1.17428 0.81391 0.74761 0.41674 0.91640 0.86504 0.84426 -0.12439 -0.08937 0.19114 1.17434 0.81387 0.75029 0.45500 0.88578 0.92009 0.79972 -0.11680 -0.28245 0.22893 1.17437 0.81401 0.75000 0.55645 0.92506 0.92676 0.76356 0.09932 0.11896 0.24636 1.17437 0.81394 0.74942 0.58895 0.91802 0.94069 0.75313 0.05143 0.14265 0.23257 1.17447 0.81401 0.77671 0.32364 0.76364 0.95863 0.80414 -0.04370 -0.08928 0.19951 1.17434 0.81407 0.74832 0.55507 0.91939 0.92691 0.78144 0.06452 0.14124 0.24627 1.17431 0.81409 0.74476 0.53874 0.92536 0.91414 0.80009 0.07031 0.09994 0.28508 1.17461 0.81343 0.78607 0.38299 0.78966 0.92860 0.80128 0.26137 0.15974 0.21011 1.17435 0.81432 0.74859 0.68821 0.85814 0.81102 0.96600 0.16685 0.12229 0.18754 0.51544 0.26077 0.51188 0.26918 0.51811 0.27505 0.51260 0.29378 0.51791 0.27515 0.51301 0.29618 0.51295 0.25746 0.51494 0.27249 0.51234 0.27871 0.50889 0.26485 0.50927 0.28124 0.50928 0.28175 0.50907 0.26324 0.51236 0.27756 0.51173 0.23564 0.51559 0.22931 0.51622 0.25662 0.51343 0.23267 0.51742 0.26766 0.51771 0.25826 0.51384 0.23691 0.51156 0.23755 0.51523 0.24179 0.51155 0.26493 0.51150 0.26434 0.51287 0.24066</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O N N C C 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="52">-0.258393 -0.260773 -0.110656 -0.047613 -0.404759 -0.329807 -0.325810 -0.297528 -0.668513 -0.670546 0.344250 0.479230 -0.399866 -0.377254 -0.404447 -0.323593 -0.393736 0.244365 0.371248 -0.374838 -0.365180 0.318240 -0.371567 -0.366825 -0.307868 -0.537306 0.223796 0.218936 0.206844 0.193619 0.206935 0.190815 0.229583 0.212561 0.208941 0.226262 0.209492 0.208967 0.227690 0.210080 0.252634 0.255095 0.227159 0.253910 0.214922 0.224036 0.249253 0.250896 0.242976 0.223516 0.224161 0.246466</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.72492937e-01 -5.42474901e-01 4.37048360e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2010 -1.3788 1.1109</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.9894 -157.1709 -160.6105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1101 -1.8104 2.3736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.2675 -18.9139 -22.3536 -6.1101 -1.8104 2.3736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-204.0162 -126.9861 -31.1688 -45.0454 120.6930 5.8889 -0.2181 -27.8250 9.8282 3.0195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23402.8448 -1809.4234 -684.9118 -1172.9670 185.5152 190.8608 55.3550 290.6910 46.0452 -4915.6100 -5039.7682 -406.0987 130.0676 78.4531 52.6231</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1112.3443839</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.945E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.898E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">30.6814055,-14.0620516,-16.619354,-4.5427184,-1.3460229,1.7646848</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H26N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4724929 -0.5424749 0.4370484</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.79077382"
                        y3="-1.17027537"
                        z3="0.49520611">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000076994 -0.000005397 0.000024002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000052468 -0.000014747 -0.000000998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034516 -0.000009770 0.000052727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048476 -0.000008582 0.000034316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004264 0.000040277 -0.000021039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025396 -0.000044855 -0.000054824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036106 -0.000000444 0.000021645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013767 -0.000035625 0.000009019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008511 0.000018749 0.000017603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013881 0.000005702 -0.000017603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000093903 -0.000036495 -0.000003205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000175014 -0.000011729 -0.000051478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000059247 -0.000020330 0.000000267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008759 0.000039800 -0.000025207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002366 -0.000017605 0.000018674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000069631 0.000031027 0.000020860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000104935 0.000025630 0.000021618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000045562 0.000091269 -0.000047319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000029637 -0.000009691 0.000006934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019761 0.000004456 0.000022982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000177 0.000002347 0.000010454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000061121 -0.000003563 0.000013441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000041182 -0.000016104 0.000004343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011811 0.000020637 -0.000017693</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
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               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246455</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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                        x3="-2.30847"
                        y3="1.80835"
                        z3="-0.39349"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-9.37293"
                        y3="0.95366"
                        z3="0.24703"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.27118"
                        y3="-1.54537"
                        z3="-0.42143"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.2517"
                        y3="-1.05649"
                        z3="1.28983"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.61233"
                        y3="1.30733"
                        z3="1.72375"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.28828"
                        y3="0.70646"
                        z3="1.72031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="9.09911"
                        y3="0.63351"
                        z3="-0.82104"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.76272"
                        y3="-1.04827"
                        z3="-0.34009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.55826"
                        y3="0.1327"
                        z3="-1.00846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.57759"
                        y3="0.79697"
                        z3="0.66775"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.91117"
                        y3="2.58791"
                        z3="0.08385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.2107"
                        y3="3.13271"
                        z3="0.10548"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.20873"
                        y3="3.21803"
                        z3="1.59698"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.8886"
                        y3="-0.84812"
                        z3="-2.83211"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.62209"
                        y3="0.42547"
                        z3="-2.82542"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.20986"
                        y3="-1.25728"
                        z3="-2.38867"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.01842"
                        y3="-2.89094"
                        z3="1.19963"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.49767"
                        y3="1.12626"
                        z3="-0.39703"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.46946"
                        y3="-2.60622"
                        z3="1.12843"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.06297"
                        y3="1.41385"
                        z3="-0.46526"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.34822"
                        y3="-1.44255"
                        z3="0.67503"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.25741"
                        y3="-1.86068"
                        z3="0.03859"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.67043"
                        y3="2.47256"
                        z3="0.00797"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.73113"
                        y3="-2.08149"
                        z3="0.17692"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.1268"
                        y3="2.24718"
                        z3="0.11803"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.19191"
                        y3="1.59875"
                        z3="1.12851"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.26809"
                        y3="1.55124"
                        z3="-0.67913"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-10.38461"
                        y3="0.52606"
                        z3="0.30095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C22H26N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</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/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,6,7,15,16,20,21,13,14,23,24,5,8,17,25,12,19,18,22,11,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:52OONN1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;;s11;s11;s12s13;s12s14;s12;s17;s18;s19;s19;s2;s20s22;s21s22;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s23;s24;s26;s26;s26;/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-20211.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=000246455-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 14 14 12 12 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="52">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 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="52">0 0 2 2 0 0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000181 0.000048 0.102848 0.023970</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">-1.937093e-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">1988.4832329775</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H26N2O2</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="-3.574043"
                                 y3="-1.334623"
                                 z3="-0.390341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.687791"
                                 y3="-0.447839"
                                 z3="0.037468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.924757"
                                 y3="0.274082"
                                 z3="-0.015095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.200077"
                                 y3="2.787329"
                                 z3="0.591698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.928055"
                                 y3="-0.801886"
                                 z3="-0.235594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-7.259115"
                                 y3="1.014373"
                                 z3="-1.263005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.118101"
                                 y3="-0.165144"
                                 z3="0.755643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.511611"
                                 y3="-0.237825"
                                 z3="-0.063593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.730746"
                                 y3="2.457304"
                                 z3="-1.001365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.820387"
                                 y3="-0.368395"
                                 z3="2.253284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.205208"
                                 y3="-1.079485"
                                 z3="-0.303302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.637887"
                                 y3="-0.758219"
                                 z3="-0.189921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.35349"
                                 y3="-2.1697"
                                 z3="-0.620814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.639471"
                                 y3="0.167422"
                                 z3="0.073915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.035553"
                                 y3="-2.004679"
                                 z3="-0.561473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.242353"
                                 y3="0.319988"
                                 z3="0.12764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.098419"
                                 y3="-0.709307"
                                 z3="-0.166596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.991671"
                                 y3="0.320129"
                                 z3="0.095898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.472187"
                                 y3="0.136481"
                                 z3="0.094193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.076082"
                                 y3="-1.15419"
                                 z3="0.177809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.338953"
                                 y3="1.259289"
                                 z3="0.012601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.313809"
                                 y3="-0.176021"
                                 z3="0.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.468825"
                                 y3="-1.311983"
                                 z3="0.152844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.741799"
                                 y3="1.117825"
                                 z3="-0.011714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.535596"
                                 y3="1.659096"
                                 z3="0.366443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.6026"
                                 y3="0.694251"
                                 z3="-0.050497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.076015"
                                 y3="-1.608953"
                                 z3="0.503088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.017225"
                                 y3="-1.269408"
                                 z3="-1.243062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.345383"
                                 y3="1.051167"
                                 z3="-1.88591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.026996"
                                 y3="0.46665"
                                 z3="-1.865878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.889466"
                                 y3="0.619471"
                                 z3="0.654835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.560311"
                                 y3="-1.100187"
                                 z3="0.32729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.358542"
                                 y3="0.099263"
                                 z3="0.979455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.337498"
                                 y3="0.616874"
                                 z3="-0.747671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.663808"
                                 y3="2.487084"
                                 z3="-0.410495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.957885"
                                 y3="3.013969"
                                 z3="-0.443311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.924812"
                                 y3="2.978777"
                                 z3="-1.957158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.734281"
                                 y3="-0.685178"
                                 z3="2.789719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.455216"
                                 y3="0.572626"
                                 z3="2.700112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.051143"
                                 y3="-1.144821"
                                 z3="2.418258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.805187"
                                 y3="-3.124098"
                                 z3="-0.907135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.27623"
                                 y3="1.019471"
                                 z3="0.328117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.683482"
                                 y3="-2.854815"
                                 z3="-0.808676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.159367"
                                 y3="1.291797"
                                 z3="0.42226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.564296"
                                 y3="-1.671948"
                                 z3="-0.417762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.456019"
                                 y3="-2.049447"
                                 z3="0.292009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.911684"
                                 y3="2.266788"
                                 z3="-0.041148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.929687"
                                 y3="-2.301726"
                                 z3="0.224889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.367391"
                                 y3="2.012541"
                                 z3="-0.08008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.445808"
                                 y3="1.262518"
                                 z3="-0.987733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.485144"
                                 y3="1.370193"
                                 z3="0.818501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="10.610828"
                                 y3="0.25527"
                                 z3="-0.046325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,6,7,15,16,20,21,13,14,23,24,5,8,17,25,12,19,18,22,11,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.1/rA:52OONN1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;;s11;s11;s12s13;s12s14;s12;s17;s18;s19;s19;s2;s20s22;s21s22;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s20;s21;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7006689 0.0455853 0.0439927</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= 21736 NPrTT= 110370 LenC2= 14763 LenP2D= 44997.</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= 312 RedAO= T EigKep= 5.39D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 278 279 279 279 279 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.96389412694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.10293421284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139040085900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.24862293288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145688720041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.31368476688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.934938165999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21576853751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.902083770630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34323778466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127469247148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34404139217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000803607513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34429209174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250699562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34436920602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077114288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438503441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015828391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438077732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004257090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438662329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005845962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438229431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004328974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438690708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004612766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438708626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438708723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438708735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34438708741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1112.34438709</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">1.106622887444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.564589079539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.357138572031e+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=      314950 IEndB=      314950 NGot=   939524096 MDV=   939323443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323443 LenY=   939225658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523260 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= 550000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.94D+03 3.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 4.37D+02 3.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 2.55D+00 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.91D-03 3.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.41D-07 1.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 4.42D-11 1.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.82D-15 3.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 730 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 328.16 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">579.699 31.283 253.710 6.409 10.626 151.070</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">972.711 99.673 560.186 26.023 48.307 238.549</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">PT6040.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T21:17:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.79903 -18.79863 -14.01073 -13.99185 -9.97380 -9.96987 -9.95507 -9.95488 -9.94577 -9.94552 -9.92657 -9.92616 -9.92446 -9.92373 -9.92325 -9.92208 -9.91632 -9.91377 -9.91296 -9.91260 -9.91171 -9.91139 -9.91023 -9.90921 -9.88544 -9.88504 -0.97534 -0.97408 -0.83983 -0.83497 -0.79128 -0.78456 -0.74523 -0.71196 -0.69304 -0.68977 -0.68682 -0.68367 -0.66814 -0.64445 -0.62953 -0.59521 -0.58118 -0.56349 -0.56220 -0.55001 -0.53525 -0.52848 -0.51147 -0.49147 -0.48613 -0.46539 -0.45089 -0.44564 -0.43268 -0.42622 -0.42220 -0.41728 -0.41124 -0.40805 -0.40374 -0.39965 -0.38504 -0.38338 -0.38105 -0.37489 -0.37227 -0.36515 -0.35834 -0.35064 -0.35002 -0.34059 -0.33871 -0.33496 -0.33078 -0.32320 -0.32091 -0.31830 -0.31379 -0.31255 -0.30134 -0.29800 -0.29498 -0.29105 -0.29026 -0.28539 -0.28401 -0.27687 -0.24689 -0.23563 -0.23299 -0.21076 -0.17778 -0.16563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.09524 -0.04452 -0.04375 -0.02568 -0.01167 -0.00743 0.03922 0.04411 0.06619 0.07469 0.08081 0.08334 0.08655 0.08859 0.09558 0.09719 0.09961 0.10097 0.11426 0.11748 0.12172 0.12603 0.12750 0.13456 0.14017 0.14348 0.14697 0.15008 0.15660 0.15731 0.16282 0.16430 0.16464 0.16886 0.17024 0.17367 0.17728 0.18168 0.18477 0.18667 0.19327 0.19469 0.20194 0.20776 0.20881 0.21224 0.21517 0.21900 0.22719 0.23011 0.23485 0.24215 0.25044 0.25732 0.26159 0.26332 0.26831 0.27086 0.27708 0.28096 0.28816 0.29168 0.29318 0.29404 0.29818 0.30274 0.30478 0.30891 0.31465 0.31773 0.32781 0.33096 0.33246 0.34109 0.34477 0.34930 0.35258 0.35561 0.36513 0.36878 0.37026 0.37616 0.37923 0.38234 0.38500 0.39167 0.39450 0.39827 0.40485 0.41080 0.41151 0.41441 0.42210 0.42531 0.42976 0.43180 0.43507 0.44202 0.44691 0.45218 0.45940 0.46321 0.46815 0.47650 0.48565 0.49035 0.49292 0.49948 0.50513 0.52588 0.53106 0.54560 0.54682 0.56485 0.57536 0.57903 0.60350 0.60810 0.61649 0.62907 0.63346 0.63634 0.64655 0.66007 0.67419 0.69663 0.71710 0.73367 0.74815 0.75542 0.77368 0.77963 0.79117 0.79394 0.80113 0.82968 0.84992 0.85683 0.86334 0.88164 0.89251 0.90264 0.91342 0.92016 0.92671 0.92743 0.94877 0.95748 0.96258 0.96779 0.98062 0.98723 1.01305 1.02663 1.03860 1.04041 1.04359 1.05228 1.06069 1.06294 1.06960 1.07043 1.08052 1.08361 1.08898 1.09587 1.10358 1.10766 1.11917 1.12901 1.15976 1.17113 1.17811 1.18289 1.19499 1.21079 1.21848 1.24268 1.28519 1.29125 1.30371 1.32434 1.35052 1.35889 1.39027 1.40903 1.43009 1.46471 1.48209 1.51170 1.77583 1.80106 22.25551 22.39524 22.48747 22.49148 22.50792 22.52535 22.55015 22.55180 22.56701 22.57192 22.58781 22.62337 22.62528 22.64036 22.64749 22.65600 22.70377 22.72009 22.72857 22.76411 22.78312 22.79449 31.50831 31.53164 41.55091 41.55888</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O N N C C 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="52">-0.258407 -0.260773 -0.110510 -0.047602 -0.404767 -0.329960 -0.325724 -0.297586 -0.668546 -0.670618 0.344328 0.479210 -0.399831 -0.377275 -0.404425 -0.323612 -0.393768 0.244284 0.371253 -0.374823 -0.365153 0.318197 -0.371547 -0.366760 -0.307844 -0.537301 0.223792 0.218913 0.206874 0.193642 0.206910 0.190819 0.229587 0.212555 0.208968 0.226264 0.209511 0.208980 0.227688 0.210099 0.252632 0.255062 0.227159 0.253944 0.214916 0.224024 0.249244 0.250893 0.242949 0.223510 0.224161 0.246462</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C 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="26">-0.258407 -0.260773 -0.110510 -0.047602 0.037939 0.070556 0.072005 0.144556 -0.023803 -0.023851 0.344328 0.479210 -0.147199 -0.122212 -0.177266 -0.069668 -0.178852 0.244284 0.371253 -0.150799 -0.115909 0.318197 -0.120654 -0.123811 -0.307844 0.156832</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.69296262e-01 -5.73900102e-01 -3.98667077e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.79699050e+02 3.12830691e+01 2.53710086e+02 6.40881125e+00 1.06258556e+01 1.51070286e+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">-4.2170 -1.2828 -0.0019 0.0009 0.0020 5.4518 12.0938 19.1445 23.6434</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">11.2688 19.0889 23.5282 30.3399 36.8341 48.7205 58.8670 64.1017 78.1131 88.7573 94.7595 124.5287 131.3316 144.6943 146.0194 169.4853 183.9786 199.3288 203.5671 225.4265 236.8664 264.8247 276.0537 283.1689 299.5842 325.3689 358.2211 363.4398 380.6071 390.0934 412.3975 414.8290 418.0222 442.4039 473.4360 494.4314 502.0687 512.0504 534.7155 558.3244 599.2003 627.0938 633.1635 649.7443 731.7032 732.3272 738.7651 754.3188 774.3626 789.3461 795.7800 798.1649 810.2898 814.9016 823.3254 832.1772 835.4328 840.6587 916.3404 917.7610 947.9735 960.6125 961.3723 963.7267 968.6701 983.2970 988.6362 990.4337 999.3057 1010.4788 1062.9746 1063.6583 1076.4229 1084.7818 1094.7244 1111.8219 1122.8574 1123.5139 1126.7912 1157.9700 1163.4472 1183.3141 1188.2533 1207.7910 1220.9446 1236.9481 1241.9800 1245.2894 1270.9313 1282.9081 1292.0146 1295.4760 1310.5636 1316.7905 1330.0776 1337.3794 1364.2167 1369.1904 1373.8060 1387.4051 1388.0678 1390.7395 1397.0904 1430.4322 1435.4706 1436.3325 1460.0331 1463.4389 1466.2953 1469.7006 1471.1215 1471.5903 1479.8301 1486.2002 1486.4750 1492.4110 1497.7376 1507.1625 1561.3882 1572.6340 1586.6938 1620.5169 1622.2203 2147.8910 2858.4583 2866.6631 2920.2708 2961.9729 2972.9155 2982.8729 2986.2604 3021.5123 3037.0665 3038.7658 3051.1575 3065.1490 3076.1272 3079.6484 3091.8087 3093.0098 3107.5523 3123.2649 3127.3721 3139.0557 3141.2879 3158.6964 3165.8402 3166.9756 3170.1673 3189.1830</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1395</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3520 -1.3464 -2.4594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.9895 -18.9066 -22.0830 5.3520 -1.3464 -2.4594</array>
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                        x3="-2.76981"
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                        x3="-4.25143"
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                        x3="-2.308471"
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                        x3="-9.372928"
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                        id="a47"
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                        z3="1.128513"/>
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                        id="a51"
                        x3="-9.268093"
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                        id="a52"
                        x3="-10.384606"
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N2O2/c1-4-24(5-2)14-15-26-22-10-6-18(7-11-22)16-20(17-23)19-8-12-21(25-3)13-9-19/h6-13,16H,4-5,14-15H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
