<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180098</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.60212"
                        y3="-2.68523"
                        z3="0.76963"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.8682"
                        y3="-3.70349"
                        z3="0.47491"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.34087"
                        y3="-1.51057"
                        z3="-1.59353"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.93714"
                        y3="3.7416"
                        z3="-0.16737"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.74374"
                        y3="3.6049"
                        z3="-1.37298"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.7739"
                        y3="2.3582"
                        z3="0.08779"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.04918"
                        y3="-1.46112"
                        z3="-1.52599"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.28964"
                        y3="-3.0334"
                        z3="0.80133"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.32506"
                        y3="-1.27849"
                        z3="0.49183"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.75967"
                        y3="2.69138"
                        z3="-0.56471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19334"
                        y3="-1.75536"
                        z3="-0.77647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.36579"
                        y3="-2.03329"
                        z3="0.54396"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73132"
                        y3="-0.50719"
                        z3="-0.04054"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.03462"
                        y3="-2.91956"
                        z3="0.21823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.30094"
                        y3="-1.60942"
                        z3="-0.96228"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.27712"
                        y3="-0.86419"
                        z3="1.54259"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.20895"
                        y3="-0.50339"
                        z3="0.10392"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.91168"
                        y3="-0.96984"
                        z3="-2.91622"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.56274"
                        y3="-4.12276"
                        z3="1.77002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.11591"
                        y3="0.60965"
                        z3="-0.03736"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.90559"
                        y3="0.40221"
                        z3="1.0275"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.97212"
                        y3="-1.62336"
                        z3="0.43354"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.44752"
                        y3="0.08862"
                        z3="0.19933"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.03568"
                        y3="1.9867"
                        z3="-0.34573"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.08395"
                        y3="1.48814"
                        z3="0.70328"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.29457"
                        y3="0.49742"
                        z3="0.8769"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.61101"
                        y3="0.87316"
                        z3="0.12058"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.19044"
                        y3="2.76333"
                        z3="-0.44673"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.4664"
                        y3="2.21015"
                        z3="-0.21001"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.68051"
                        y3="2.65302"
                        z3="0.20153"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.86659"
                        y3="1.68115"
                        z3="0.39014"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.07337"
                        y3="2.77269"
                        z3="0.04497"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.96889"
                        y3="-2.11232"
                        z3="-1.51517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.25551"
                        y3="-0.41117"
                        z3="0.96725"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.38805"
                        y3="0.40313"
                        z3="-0.58668"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.21513"
                        y3="-0.6857"
                        z3="1.83008"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.78834"
                        y3="-1.1788"
                        z3="2.48311"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.30102"
                        y3="-0.05271"
                        z3="-2.95236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.91302"
                        y3="-0.72978"
                        z3="-3.33164"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.45459"
                        y3="-1.73984"
                        z3="-3.55948"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.84937"
                        y3="-4.95362"
                        z3="1.6163"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.59168"
                        y3="-4.50335"
                        z3="1.63021"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.45951"
                        y3="-3.75734"
                        z3="2.80462"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.15703"
                        y3="-2.71913"
                        z3="-0.0655"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.63035"
                        y3="-2.64177"
                        z3="0.62255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.08301"
                        y3="-1.90159"
                        z3="0.70147"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.00675"
                        y3="1.44624"
                        z3="0.84129"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.92684"
                        y3="-0.35348"
                        z3="1.12214"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.59038"
                        y3="0.43804"
                        z3="0.31177"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.11216"
                        y3="3.82352"
                        z3="-0.7132"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.3427"
                        y3="2.85496"
                        z3="-0.29073"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.94919"
                        y3="1.74515"
                        z3="0.27474"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.49627"
                        y3="3.69557"
                        z3="-0.34141"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.95025"
                        y3="3.55783"
                        z3="-0.09914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <formula concise="C 22 H 22 N 4 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25859999999966</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/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,31,29,26,32,27,28,25,13,16,22,21,17,30,23,24,11,20,14,15,12,9,7,8,10,4,2,3,1,5,6/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,28.1,29.1,31.1,32.1/rA:54OO1O1OO1O1NNNNCCCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s1s8;s11;s2s8s11;s3s7s12;s12;s13;s7;s8;s17;s16;s9s17;s9s20;s10s20;s21;s21;s23;s24;s27s28;s4s25;s26;s30s31;s11;s13;s13;s16;s16;s18;s18;s18;s19;s19;s19;s1;s22;s9;s25;s26;s27;s28;s29;s31;s32;s4;/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-31524.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=000180098.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180098</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">12 44 14 15 30 54 10 10 11 15 18 12 14 19 22 23 46 24 13 14 33 15 16 17 34 35 21 36 37 20 22 38 39 40 41 42 43 23 24 25 26 45 27 28 30 47 31 48 29 49 29 50 51 32 32 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4158 1.0033 1.2229 1.2205 1.3688 1.0062 1.2199 1.2282 1.4806 1.3808 1.4809 1.4915 1.3885 1.4831 1.3974 1.4034 1.0033 1.474 1.5456 1.5481 1.129 1.5661 1.5401 1.4847 1.1186 1.1157 1.5047 1.1146 1.1157 1.4427 1.3948 1.1024 1.1104 1.1025 1.1058 1.1059 1.1021 1.4494 1.4134 1.3998 1.4004 1.0907 1.4055 1.3953 1.4016 1.0868 1.4019 1.0881 1.3848 1.0886 1.4107 1.096 1.091 1.4067 1.3928 1.0906 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 30 11 11 15 12 12 14 22 22 23 5 5 6 7 7 7 13 13 14 1 1 1 8 8 15 11 11 11 17 17 34 2 2 8 3 3 7 12 12 12 21 21 36 13 13 20 7 7 7 38 38 39 8 8 8 41 41 42 17 17 23 16 16 25 9 9 17 9 9 20 10 10 20 21 21 30 21 21 31 23 23 29 24 24 29 27 27 28 4 4 25 26 26 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">44 54 15 18 18 14 19 19 23 46 46 6 24 24 13 14 33 14 33 33 8 15 16 15 16 16 17 34 35 34 35 35 8 11 11 7 12 12 21 36 37 36 37 37 20 22 22 38 39 40 39 40 40 41 42 43 42 43 43 23 24 24 25 26 26 17 45 45 20 27 27 20 28 28 30 47 47 31 48 48 29 49 49 29 50 50 28 51 51 25 32 32 32 52 52 31 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">111.4619 111.6629 122.1919 117.596 120.2026 121.6483 118.1873 120.0621 108.4333 125.9322 125.6335 123.0024 117.8882 119.0897 111.8791 110.5559 107.9446 110.6464 109.1341 106.4859 107.0852 108.3062 107.246 108.5161 110.8289 114.5695 113.2542 110.5026 108.5864 109.6005 110.5938 103.8928 121.7735 120.5447 117.6817 123.5424 118.9512 117.3388 113.1334 110.1002 107.8275 110.5782 109.543 105.3246 128.1787 124.437 107.3771 110.9894 109.8291 110.764 107.9036 109.4047 107.8534 110.0157 109.9694 110.632 108.9076 108.6147 108.6586 106.5136 137.5038 115.9765 119.1464 120.5519 120.3015 109.9643 121.774 128.2604 107.7011 128.8784 123.4185 123.1822 116.0779 120.7372 118.5428 121.4974 119.9574 119.964 119.9308 120.0972 117.7644 120.784 121.4514 121.2084 119.7971 118.9944 120.87 120.2922 118.8378 121.7531 116.1083 122.1385 121.0253 119.4271 119.5466 118.012 119.8261 122.1607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">44 44 44 54 54 15 15 15 18 18 18 11 11 18 18 11 11 11 15 15 15 14 14 14 19 19 19 12 12 19 19 12 12 12 14 14 14 23 23 46 46 22 22 46 46 5 5 6 6 7 7 7 14 14 14 33 33 33 7 7 13 13 33 33 1 1 8 8 16 16 1 1 1 8 8 8 15 15 15 11 11 34 34 35 35 12 12 36 36 37 37 13 13 22 22 13 13 20 20 17 17 24 24 17 17 23 23 16 16 26 26 16 16 25 25 9 9 20 20 10 10 20 20 21 21 47 47 21 21 48 48 23 23 49 49 24 24 50 50 4 4 25 25 26 26 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">12 12 12 30 30 11 11 11 11 11 11 15 15 15 15 18 18 18 18 18 18 12 12 12 12 12 12 14 14 14 14 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">8 15 16 25 32 13 14 33 13 14 33 3 12 3 12 38 39 40 38 39 40 1 15 16 1 15 16 2 11 2 11 41 42 43 41 42 43 17 45 17 45 20 27 20 27 20 28 20 28 17 34 35 17 34 35 17 34 35 2 8 2 8 2 8 3 7 3 7 3 7 21 36 37 21 36 37 21 36 37 20 22 20 22 20 22 25 26 25 26 25 26 23 24 23 24 9 45 9 45 9 27 9 27 10 28 10 28 30 47 30 47 31 48 31 48 29 49 29 49 29 50 29 50 4 32 4 32 32 52 32 52 28 51 28 51 27 51 27 51 31 53 31 53 30 53 30 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-117.6316 -0.7834 123.361 4.5315 -175.3558 -90.682 33.1248 149.2297 88.1988 -147.9944 -31.8895 -172.0403 3.1958 9.1074 -175.6565 -57.1473 -176.3802 64.5902 121.7567 2.5238 -116.5058 155.391 38.6812 -87.9434 -28.2867 -144.9965 88.3789 176.6054 -3.2616 0.3509 -179.5162 161.1169 41.163 -78.8724 -22.5003 -142.4543 97.5103 0.1582 179.7685 -179.5014 0.1089 0.5032 -178.977 -179.8359 0.6839 -146.7868 33.8131 34.7771 -144.6231 -149.7949 86.8036 -26.5369 86.4491 -36.9524 -150.2928 -30.405 -153.8064 92.8531 146.7964 -33.3348 -88.6899 91.1789 29.7872 -150.344 20.8513 -154.6115 136.7734 -38.6894 -98.7937 85.7435 -87.4489 148.2631 33.8501 155.9846 31.6966 -82.7164 32.7862 -91.5017 154.0853 139.7425 -41.3612 -96.3614 82.535 17.5973 -163.5064 -110.4912 69.6853 13.5356 -166.2879 129.1826 -50.6409 -179.9167 -0.8999 1.037 -179.9461 -179.8468 0.5751 -0.7559 179.6661 -0.9475 178.5677 179.7913 -0.6935 3.4313 -177.1956 -177.6173 1.7559 178.8515 -1.7234 -1.3245 178.1005 -179.7095 -0.735 0.4691 179.4435 178.9542 -0.8999 -0.4525 179.6934 177.69 -2.2325 -1.7259 178.3516 -178.3714 1.5091 2.1945 -177.925 0.2655 179.8984 -178.7072 0.9257 0.5651 -179.4923 -179.5819 0.3608 0.5013 -179.4421 -179.5756 0.481 179.0926 -0.5203 -0.7942 179.5929 -0.1095 179.4937 -179.742 -0.1387</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 144654 LenC2= 23482 LenP2D= 71536.</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= 364 RedAO= T EigKep= 4.35D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 19 out of a maximum of 312</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="156">0.00178 0.00457 0.00546 0.00583 0.00616 0.00728 0.00794 0.00872 0.00974 0.01124 0.01233 0.01292 0.01369 0.01442 0.01556 0.01595 0.01687 0.01698 0.01750 0.01818 0.01951 0.01973 0.02036 0.02039 0.02063 0.02074 0.02080 0.02090 0.02105 0.02109 0.02110 0.02122 0.02137 0.02169 0.02187 0.02461 0.03172 0.03985 0.04517 0.04716 0.05254 0.05443 0.05560 0.05890 0.06553 0.06818 0.07265 0.07343 0.07518 0.07588 0.08684 0.08958 0.09553 0.09940 0.10264 0.13150 0.13639 0.15217 0.15714 0.15791 0.15948 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16028 0.16041 0.16120 0.16162 0.16544 0.19469 0.20218 0.21653 0.22048 0.22264 0.22759 0.23017 0.23241 0.23491 0.23558 0.23739 0.23953 0.24502 0.24724 0.24838 0.24931 0.25006 0.25041 0.25189 0.25510 0.25893 0.27140 0.28006 0.28449 0.30602 0.31214 0.31504 0.31756 0.31774 0.32004 0.32190 0.32411 0.32570 0.33043 0.33069 0.33402 0.33414 0.33453 0.33555 0.33692 0.34057 0.34247 0.34396 0.34620 0.34711 0.34742 0.34767 0.34984 0.35039 0.35211 0.35255 0.35940 0.39089 0.40559 0.41467 0.42166 0.42482 0.42853 0.43386 0.44000 0.44184 0.44882 0.45115 0.45263 0.45578 0.45774 0.46123 0.46558 0.46850 0.47163 0.47228 0.47592 0.48739 0.51153 0.54586 0.72069 0.92125 0.93235 0.94450 0.95500 1.92538</array>
                     <array cmlx:templateRef="junk"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="302">2.73428 1.90211 2.41417 2.40884 2.63805 1.89068 2.43899 2.47187 2.80138 2.58000 2.78805 2.83087 2.60152 2.79265 2.62448 2.63537 1.92352 2.77150 2.96883 2.92075 2.09321 2.94683 2.97852 2.86174 2.08766 2.07717 2.87471 2.08745 2.08919 2.75191 2.65247 2.08756 2.07908 2.09014 2.07921 2.07723 2.09121 2.75114 2.71773 2.67414 2.67743 2.06423 2.65604 2.67721 2.67598 2.06702 2.67444 2.06939 2.66629 2.07003 2.66619 2.06497 2.06682 2.67526 2.66708 2.07110 2.06760 1.83895 1.94233 2.14101 2.04777 2.09164 2.12007 2.06255 2.08562 1.90924 2.18691 2.18692 2.12543 2.08232 2.07490 1.93657 1.96510 1.85678 1.98958 1.88019 1.82503 1.90308 1.84730 1.88806 1.90185 1.91597 2.00449 2.01962 1.90981 1.86056 1.91212 1.91281 1.83996 2.14300 2.07658 2.06359 2.16885 2.05754 2.05584 2.01697 1.89524 1.82162 1.91006 1.93745 1.87616 2.26987 2.15310 1.86021 1.92810 1.89077 1.92894 1.90656 1.90305 1.90616 1.88875 1.89280 1.94036 1.93972 1.89241 1.91010 1.85896 2.42519 1.99852 2.06833 2.13459 2.08026 1.92106 2.14965 2.21225 1.87478 2.23325 2.17500 2.16467 1.99976 2.11812 2.11204 2.09499 2.07603 2.08683 2.09454 2.10182 2.06045 2.11279 2.10994 2.11549 2.06083 2.10664 2.09812 2.09804 2.08692 2.12921 2.06357 2.09039 2.11759 2.08763 2.07795 2.07880 2.07901 2.12537 -2.25495 -0.21139 1.94530 0.12050 -3.02684 -1.80145 0.45221 2.44140 1.42016 -2.60937 -0.62018 -2.98355 0.11012 0.07608 -3.11343 -1.01104 -3.09877 1.09667 2.20820 0.12047 -1.96727 2.70778 0.69915 -1.50990 -0.61977 -2.62840 1.44575 2.98427 -0.16357 0.03104 -3.11680 2.83663 0.73063 -1.37013 -0.48714 -2.59314 1.58929 0.00236 -3.11774 -3.12336 0.03972 0.01679 -3.10663 -3.14067 0.01909 -2.81551 0.36389 0.36047 -2.74331 -2.50989 1.60354 -0.37809 1.53277 -0.63698 -2.61861 -0.48397 -2.65372 1.64784 2.70612 -0.42946 -1.35115 1.79645 0.69767 -2.43792 0.38366 -2.71313 2.42805 -0.66874 -1.69783 1.48857 -1.53582 2.59410 0.59688 2.67258 0.51931 -1.47791 0.52281 -1.63046 2.65551 2.57757 -0.56136 -1.53707 1.60719 0.47382 -2.66511 -1.84520 1.29194 0.30026 -2.84579 2.36834 -0.77771 -3.10945 -0.00649 0.02981 3.13278 3.11905 -0.04500 -0.02041 3.09873 -0.02871 3.09547 3.14075 -0.01825 0.11965 -3.06221 -3.06265 0.03868 3.10564 -0.05284 -0.03164 3.09307 -3.12586 0.01575 0.01125 -3.13033 3.11222 -0.02616 -0.00830 3.13650 3.07100 -0.04817 -0.03390 3.13012 -3.11588 0.03155 0.04241 -3.09335 0.00914 -3.13820 -3.13247 0.00337 0.01542 3.14139 -3.12937 -0.00341 0.00502 -3.12104 3.12361 -0.00246 3.13642 -0.00504 -0.01079 3.13093 -0.00938 3.13208 3.13794 -0.00379</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">0.000138 0.000028 0.008784 0.001801</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">-8.212556e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">12 44 14 15 30 54 10 10 11 15 18 12 14 19 22 23 46 24 13 14 33 15 16 17 34 35 21 36 37 20 22 38 39 40 41 42 43 23 24 25 26 45 27 28 30 47 31 48 29 49 29 50 51 32 32 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4468 1.0065 1.2775 1.2747 1.396 1.0005 1.2907 1.3081 1.4824 1.3653 1.4753 1.4981 1.3767 1.4778 1.3888 1.3946 1.0179 1.4666 1.571 1.5455 1.1077 1.5594 1.576 1.5143 1.1048 1.0992 1.5212 1.1046 1.1056 1.4562 1.4036 1.1047 1.1002 1.106 1.1003 1.0992 1.1066 1.4558 1.4381 1.415 1.4168 1.0924 1.4055 1.4166 1.416 1.0938 1.4152 1.0951 1.4109 1.0954 1.4109 1.0928 1.0937 1.4157 1.4113 1.096 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 30 11 11 15 12 12 14 22 22 23 5 5 6 7 7 7 13 13 14 1 1 1 8 8 15 11 11 11 17 17 34 2 2 8 3 3 7 12 12 12 21 21 36 13 13 20 7 7 7 38 38 39 8 8 8 41 41 42 17 17 23 16 16 25 9 9 17 9 9 20 10 10 20 21 21 30 21 21 31 23 23 29 24 24 29 27 27 28 4 4 25 26 26 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">44 54 15 18 18 14 19 19 23 46 46 6 24 24 13 14 33 14 33 33 8 15 16 15 16 16 17 34 35 34 35 35 8 11 11 7 12 12 21 36 37 36 37 37 20 22 22 38 39 40 39 40 40 41 42 43 42 43 43 23 24 24 25 26 26 17 45 45 20 27 27 20 28 28 30 47 47 31 48 48 29 49 49 29 50 50 28 51 51 25 32 32 32 52 52 31 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">105.3645 111.283 122.6752 117.3259 119.8411 121.4719 118.1748 119.5007 109.3883 125.3048 125.3 121.7866 119.306 118.8768 110.9966 112.5858 106.3857 113.9935 107.7056 104.551 109.0485 105.8415 108.1609 108.9771 109.7805 114.8442 115.6906 109.4238 106.6227 109.5574 109.5952 105.4296 122.7876 118.9799 118.232 124.2692 117.8861 117.7855 115.5617 108.5836 104.3835 109.4458 111.002 107.4894 130.0622 123.356 106.5816 110.4783 108.3299 110.5153 109.2357 109.0373 109.219 108.2098 108.4607 111.1739 111.144 108.4341 109.425 106.5149 138.9524 114.5039 118.5112 122.2957 119.1926 110.0692 123.1684 126.7502 107.4176 127.9539 124.6192 124.0158 114.5803 121.3671 121.0101 120.0341 118.949 119.5648 120.0107 120.4245 118.0544 121.0517 120.8937 121.2071 118.074 120.7063 120.2106 120.2116 119.5719 121.9942 118.2348 119.7701 121.3284 119.6119 119.0589 119.1075 119.1145 121.778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">44 44 44 54 54 15 15 15 18 18 18 11 11 18 18 11 11 11 15 15 15 14 14 14 19 19 19 12 12 19 19 12 12 12 14 14 14 23 23 46 46 22 22 46 46 5 5 6 6 7 7 7 14 14 14 33 33 33 7 7 13 13 33 33 1 1 8 8 16 16 1 1 1 8 8 8 15 15 15 11 11 34 34 35 35 12 12 36 36 37 37 13 13 22 22 13 13 20 20 17 17 24 24 17 17 23 23 16 16 26 26 16 16 25 25 9 9 20 20 10 10 20 20 21 21 47 47 21 21 48 48 23 23 49 49 24 24 50 50 4 4 25 25 26 26 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">12 12 12 30 30 11 11 11 11 11 11 15 15 15 15 18 18 18 18 18 18 12 12 12 12 12 12 14 14 14 14 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">8 15 16 25 32 13 14 33 13 14 33 3 12 3 12 38 39 40 38 39 40 1 15 16 1 15 16 2 11 2 11 41 42 43 41 42 43 17 45 17 45 20 27 20 27 20 28 20 28 17 34 35 17 34 35 17 34 35 2 8 2 8 2 8 3 7 3 7 3 7 21 36 37 21 36 37 21 36 37 20 22 20 22 20 22 25 26 25 26 25 26 23 24 23 24 9 45 9 45 9 27 9 27 10 28 10 28 30 47 30 47 31 48 31 48 29 49 29 49 29 50 29 50 4 32 4 32 32 52 32 52 28 51 28 51 27 51 27 51 31 53 31 53 30 53 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-129.1736 -12.071 111.4825 6.93 -173.4113 -103.1919 25.96 139.9104 81.3867 -149.4613 -35.511 -170.8693 6.2662 4.441 -178.4235 -57.9997 -177.6168 62.7646 126.4432 6.8261 -112.7925 155.1241 40.029 -86.5431 -35.5039 -150.5991 82.8289 170.9301 -9.3289 1.6961 -178.563 162.6702 41.9961 -78.3557 -27.7422 -148.4164 91.2318 0.1504 -178.6553 -178.9369 2.2574 0.9201 -177.9963 -179.9925 1.091 -161.3421 20.8452 20.6342 -157.1785 -143.7194 91.9807 -21.5779 87.883 -36.4169 -149.9755 -27.6336 -151.9335 94.5079 155.0975 -24.6535 -77.3184 102.9306 40.0334 -139.7177 21.8847 -155.4372 139.0352 -38.2867 -97.3516 85.3265 -88.0347 148.588 34.1603 153.0846 29.7073 -84.7204 29.9 -93.4773 152.095 147.6594 -32.1595 -88.1101 92.0709 27.1142 -152.7047 -105.7623 73.9948 17.1601 -163.0828 135.6451 -44.5978 -178.1763 -0.3593 1.6659 179.4829 178.7038 -2.5439 -1.1516 177.6007 -1.5935 177.3683 179.9818 -1.0564 6.8389 -175.4907 -175.4613 2.2091 177.9551 -3.0085 -1.8097 177.2266 -179.1143 0.8837 0.6412 -179.3608 178.2884 -1.5235 -0.4552 179.7328 175.9493 -2.7682 -1.9274 179.3552 -178.5367 1.8097 2.4167 -177.2369 0.5216 -179.8036 -179.4764 0.1984 0.8716 179.9866 -179.3161 -0.2011 0.2826 -178.838 178.9664 -0.1542 179.7078 -0.2833 -0.6257 179.3832 -0.5295 179.4614 179.7939</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.602119"
                                 y3="-2.685232"
                                 z3="0.769626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.868202"
                                 y3="-3.703491"
                                 z3="0.474908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.340866"
                                 y3="-1.51057"
                                 z3="-1.593528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.93714"
                                 y3="3.741601"
                                 z3="-0.167365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.743739"
                                 y3="3.604901"
                                 z3="-1.372978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.773897"
                                 y3="2.358202"
                                 z3="0.087789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.049184"
                                 y3="-1.461124"
                                 z3="-1.525989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.289638"
                                 y3="-3.033403"
                                 z3="0.80133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.32506"
                                 y3="-1.278487"
                                 z3="0.491827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.759666"
                                 y3="2.691381"
                                 z3="-0.564712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.193341"
                                 y3="-1.755357"
                                 z3="-0.776474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.365792"
                                 y3="-2.033293"
                                 z3="0.54396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.731317"
                                 y3="-0.507193"
                                 z3="-0.040536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.034619"
                                 y3="-2.919559"
                                 z3="0.218225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.300939"
                                 y3="-1.60942"
                                 z3="-0.96228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.27712"
                                 y3="-0.864188"
                                 z3="1.542594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.208951"
                                 y3="-0.503387"
                                 z3="0.103921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.911676"
                                 y3="-0.969841"
                                 z3="-2.916224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.562743"
                                 y3="-4.122757"
                                 z3="1.770024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.115906"
                                 y3="0.609649"
                                 z3="-0.037362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.905593"
                                 y3="0.402214"
                                 z3="1.027499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.972123"
                                 y3="-1.62336"
                                 z3="0.433538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.447522"
                                 y3="0.088624"
                                 z3="0.199326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.035684"
                                 y3="1.986703"
                                 z3="-0.345725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.083946"
                                 y3="1.488143"
                                 z3="0.703279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.294573"
                                 y3="0.497419"
                                 z3="0.876898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.611012"
                                 y3="0.873156"
                                 z3="0.120577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.190436"
                                 y3="2.763327"
                                 z3="-0.446725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.466395"
                                 y3="2.21015"
                                 z3="-0.210009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.680514"
                                 y3="2.653022"
                                 z3="0.201534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.866588"
                                 y3="1.681148"
                                 z3="0.390139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.073366"
                                 y3="2.772694"
                                 z3="0.044972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.968887"
                                 y3="-2.112324"
                                 z3="-1.515169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.255512"
                                 y3="-0.411168"
                                 z3="0.967254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.388054"
                                 y3="0.403132"
                                 z3="-0.586678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.215134"
                                 y3="-0.685704"
                                 z3="1.830082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.788335"
                                 y3="-1.178803"
                                 z3="2.483111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.301018"
                                 y3="-0.052714"
                                 z3="-2.952359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.913015"
                                 y3="-0.729782"
                                 z3="-3.331641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.454594"
                                 y3="-1.739842"
                                 z3="-3.559477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.849372"
                                 y3="-4.953621"
                                 z3="1.616296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.591679"
                                 y3="-4.503349"
                                 z3="1.630214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.459512"
                                 y3="-3.757339"
                                 z3="2.804622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.157034"
                                 y3="-2.719129"
                                 z3="-0.065498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.630352"
                                 y3="-2.641771"
                                 z3="0.622546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.083009"
                                 y3="-1.901592"
                                 z3="0.701473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.006748"
                                 y3="1.446243"
                                 z3="0.841286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.92684"
                                 y3="-0.353477"
                                 z3="1.122142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.590379"
                                 y3="0.438039"
                                 z3="0.311767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.11216"
                                 y3="3.823516"
                                 z3="-0.7132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.342697"
                                 y3="2.854959"
                                 z3="-0.290729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.949191"
                                 y3="1.745147"
                                 z3="0.274742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.496267"
                                 y3="3.695572"
                                 z3="-0.341408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.950247"
                                 y3="3.557834"
                                 z3="-0.099135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25859999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,31,29,26,32,27,28,25,13,16,22,21,17,30,23,24,11,20,14,15,12,9,7,8,10,4,2,3,1,5,6/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,28.1,29.1,31.1,32.1/rA:54OO1O1OO1O1NNNNCCCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s1s8;s11;s2s8s11;s3s7s12;s12;s13;s7;s8;s17;s16;s9s17;s9s20;s10s20;s21;s21;s23;s24;s27s28;s4s25;s26;s30s31;s11;s13;s13;s16;s16;s18;s18;s18;s19;s19;s19;s1;s22;s9;s25;s26;s27;s28;s29;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1990497 0.1145545 0.0820564</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="249">-0.13648 -0.06792 -0.04463 -0.03958 -0.03010 -0.01909 -0.00583 -0.00189 0.03477 0.04569 0.05825 0.06002 0.06623 0.07370 0.08517 0.08826 0.09359 0.09422 0.09460 0.10090 0.10985 0.11363 0.12123 0.12454 0.12479 0.12815 0.13433 0.14218 0.14470 0.14989 0.15237 0.15471 0.15799 0.15907 0.16695 0.17149 0.17672 0.17796 0.18084 0.18489 0.18860 0.19176 0.19762 0.19956 0.20838 0.21084 0.21798 0.22365 0.23005 0.23503 0.23783 0.23853 0.24220 0.24889 0.25364 0.25779 0.26077 0.26409 0.26713 0.27430 0.27792 0.28249 0.29323 0.29763 0.30115 0.30287 0.30510 0.31148 0.31365 0.32051 0.32219 0.32826 0.33007 0.33902 0.34245 0.34523 0.34775 0.35397 0.35749 0.36029 0.36287 0.36375 0.37378 0.37613 0.38160 0.38533 0.38791 0.38930 0.39349 0.39558 0.40583 0.40712 0.41447 0.42301 0.42714 0.43074 0.43450 0.43639 0.43887 0.44457 0.45151 0.46158 0.46587 0.46943 0.47825 0.48166 0.48548 0.49520 0.50345 0.51367 0.51653 0.52126 0.52722 0.53123 0.53258 0.55202 0.55641 0.55843 0.56689 0.56879 0.57663 0.58156 0.58905 0.59447 0.60653 0.60813 0.62458 0.63328 0.64011 0.64374 0.65121 0.66471 0.66894 0.67635 0.68897 0.69484 0.69666 0.71307 0.72624 0.73614 0.74231 0.74818 0.76495 0.77118 0.77948 0.78391 0.79074 0.80486 0.81539 0.82083 0.82800 0.83790 0.84558 0.85028 0.85830 0.87751 0.88400 0.88979 0.89819 0.90977 0.92278 0.92464 0.93207 0.93912 0.94300 0.95662 0.96173 0.96973 0.97727 0.98464 0.99676 1.01012 1.01044 1.03376 1.03657 1.04879 1.05387 1.06581 1.07235 1.08403 1.09095 1.09680 1.10706 1.11256 1.12774 1.13067 1.14334 1.14656 1.14916 1.16010 1.16989 1.18878 1.19951 1.21422 1.22790 1.23325 1.25070 1.26406 1.29527 1.33721 1.35636 1.37442 1.38538 1.41856 1.44128 1.45558 1.48213 1.49737 1.51412 1.57260 1.58667 1.62450 1.72720 1.75120 1.76245 1.80677 1.82898 22.27884 22.33946 22.44481 22.49370 22.50870 22.54650 22.56139 22.56486 22.56728 22.57982 22.59159 22.60668 22.62212 22.63543 22.66126 22.68195 22.70030 22.72000 22.73906 22.75790 22.78134 22.83134 31.31603 31.47938 31.51430 31.55114 41.45896 41.55483 41.56361 41.57539 41.57720 41.58478</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.485331"
                                 y3="-2.159732"
                                 z3="0.504296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7780"
                                 y3="-0.479926"
                                 z3="-0.031603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.090328"
                                 y3="-2.902057"
                                 z3="0.427316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.311986"
                                 y3="-1.718124"
                                 z3="-0.98119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.535226"
                                 y3="-0.977308"
                                 z3="1.545117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.289823"
                                 y3="-0.440532"
                                 z3="0.045693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.829081"
                                 y3="-1.048217"
                                 z3="-2.824412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.647371"
                                 y3="-4.132294"
                                 z3="1.891874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.20585"
                                 y3="0.684145"
                                 z3="-0.082662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.107461"
                                 y3="0.332245"
                                 z3="1.023876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.081219"
                                 y3="-1.578523"
                                 z3="0.266787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.550363"
                                 y3="0.138134"
                                 z3="0.033506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.15613"
                                 y3="2.102099"
                                 z3="-0.317078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.217481"
                                 y3="1.399459"
                                 z3="0.756845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.493592"
                                 y3="0.514391"
                                 z3="0.794007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.731138"
                                 y3="0.890654"
                                 z3="-0.088925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.339286"
                                 y3="2.866631"
                                 z3="-0.467085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.613496"
                                 y3="2.271848"
                                 z3="-0.352068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.687517"
                                 y3="2.626872"
                                 z3="0.229892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.961221"
                                 y3="1.751453"
                                 z3="0.290143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.072499"
                                 y3="2.808731"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.904881"
                                 y3="-2.236439"
                                 z3="-1.316943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.351472"
                                 y3="-0.29237"
                                 z3="0.970084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.419436"
                                 y3="0.346392"
                                 z3="-0.661531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.514771"
                                 y3="-0.804895"
                                 z3="1.931208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.144008"
                                 y3="-1.371467"
                                 z3="2.379585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.21092"
                                 y3="-0.13281"
                                 z3="-2.841169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.810013"
                                 y3="-0.831445"
                                 z3="-3.273011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.324382"
                                 y3="-1.835231"
                                 z3="-3.415373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.874142"
                                 y3="-4.910709"
                                 z3="1.809343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.64943"
                                 y3="-4.548553"
                                 z3="1.71593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.601798"
                                 y3="-3.700317"
                                 z3="2.909675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.200767"
                                 y3="-2.672315"
                                 z3="-0.315691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.727016"
                                 y3="-2.596333"
                                 z3="0.445294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.201244"
                                 y3="-1.881346"
                                 z3="0.379341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.150672"
                                 y3="1.289559"
                                 z3="0.972011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.195467"
                                 y3="-0.299003"
                                 z3="1.005984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.714669"
                                 y3="0.419406"
                                 z3="0.013589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.238668"
                                 y3="3.938559"
                                 z3="-0.654067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.509334"
                                 y3="2.890963"
                                 z3="-0.453841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.033648"
                                 y3="1.8943"
                                 z3="0.115095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.42504"
                                 y3="3.765042"
                                 z3="-0.397868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.867224"
                                 y3="3.408223"
                                 z3="0.030717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25859999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,31,29,26,32,27,28,25,13,16,22,21,17,30,23,24,11,20,14,15,12,9,7,8,10,4,2,3,1,5,6/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,28.1,29.1,31.1,32.1/rA:54OO1O1OO1O1NNNNCCCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s1s8;s11;s2s8s11;s3s7s12;s12;s13;s7;s8;s17;s16;s9s17;s9s20;s10s20;s21;s21;s23;s24;s27s28;s4s25;s26;s30s31;s11;s13;s13;s16;s16;s18;s18;s18;s19;s19;s19;s1;s22;s9;s25;s26;s27;s28;s29;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1968740 0.1077824 0.0777261</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= 354 354 354 356 356 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 144654 LenC2= 23236 LenP2D= 70481.</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= 364 RedAO= T EigKep= 4.62D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 352 353 353 353 354 MxSgAt= 54 MxSgA2= 54.</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">-1519.20815936808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.37188451361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163725145532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.43991440755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068029893936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.67517263134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.764741776208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.72002786064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.044855229298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47004401197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.249983848673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.82289562855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.352851616582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.89881959520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075923966648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.90706956439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008249969191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91212220694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005052642557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91309605210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000973845152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91316680585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070753759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91317014009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003334230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91294915106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000220989024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298050060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031349538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91297013659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010364009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298174160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011605007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298221370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298225622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298225941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298225979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298225981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.91298226001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</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">-1519.91298226</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.514313553416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.032942109379e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.905529133177e+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=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</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">3.07875991e+00 -1.30144005e+00 1.96273200e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025738806 -0.007061133 -0.003263448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055245289 -0.045310220 0.014686201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060679803 0.005492947 -0.034332806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024874750 0.019197757 -0.005190768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611314 0.072133057 -0.063026997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072252767 -0.024708588 0.053636900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420297 0.003711793 -0.001313479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005107713 -0.004963254 -0.003421703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014556880 0.018566966 -0.005352021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068222476 -0.033634975 0.006903023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006633605 -0.006769503 -0.004458252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011301084 -0.005918137 -0.002531058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010287511 0.013562669 -0.000516003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051721951 0.030517204 -0.011859737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055483754 -0.008607069 0.025483142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006680372 0.004845234 0.018009355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006157900 0.001793708 0.002481229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007962546 -0.000201727 -0.000267300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085663 -0.004194331 -0.001487208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004135677 -0.011891414 0.006150501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829705 -0.004996580 0.006837475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009738444 -0.004306643 0.002382637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301669 -0.005971094 0.001684776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726673 -0.001575238 -0.000145761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117556 -0.000137305 0.000479363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007653308 -0.004301046 0.000472410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034827 -0.018884774 0.004462315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006266228 0.014085137 -0.004483821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002032505 0.017620316 -0.004224833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004026018 0.002764959 -0.001768242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011474970 -0.002182173 0.000064675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001261264 0.000856830 -0.000402545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010429271 0.003598933 0.009384277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004897865 -0.001697613 -0.008989124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847651 -0.011520443 0.002181392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008463230 -0.001199123 -0.002609191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811965 -0.003055128 -0.006870323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002257790 0.001015800 0.001082951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003845258 -0.002214125 0.005336456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002157919 -0.001549897 -0.000326329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000853996 0.005391327 -0.001361418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650556 0.004353030 -0.000574361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393143 0.000188546 0.003017571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006803744 0.004699100 0.001505535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494980 0.000468097 -0.001232573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009591841 -0.008296827 0.002296506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726103 -0.000283608 0.001425545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940740 -0.003372340 0.001999765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332702 -0.001312782 0.000647764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001932720 -0.001650451 0.000460258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669930 0.001334398 0.000260398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764262 0.000449529 -0.000372768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609797 0.004597620 -0.001773428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008617346 0.000522586 -0.001176921</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072252767</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017174254</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">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">-1519.94986102035</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94990490053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043880184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94990255649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002344045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94990548317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002926685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94985455738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050925792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94979363081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060926568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94986759193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073961117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987114476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003552827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987808108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006936324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987822149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987822586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987822634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987822633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94987822647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</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">-1519.94987823</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.512904336009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.021574837060e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.849486245994e+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=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</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">
                  <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="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-18.813318 -18.812800 -18.768607 -18.760712 -18.758317 -18.749529 -14.222877 -14.077753 -14.062590 -14.053266 -10.019967 -10.018990 -10.018462 -9.989488 -9.979095 -9.978279 -9.956329 -9.956100 -9.951118 -9.949939 -9.942522 -9.941699 -9.940444 -9.937486 -9.927280 -9.925969 -9.911145 -9.908104 -9.893827 -9.888739 -9.886902 -9.885385 -1.119790 -0.988092 -0.961809 -0.961599 -0.942676 -0.941253 -0.935422 -0.891518 -0.859479 -0.819249 -0.767107 -0.765738 -0.750586 -0.722026 -0.715510 -0.698278 -0.684589 -0.658845 -0.655696 -0.649819 -0.644954 -0.623850 -0.594934 -0.593531 -0.574764 -0.549831 -0.546046 -0.539089 -0.526433 -0.520251 -0.513873 -0.485566 -0.483728 -0.476982 -0.471850 -0.468695 -0.467563 -0.455608 -0.452400 -0.447315 -0.442804 -0.429354 -0.425076 -0.420685 -0.414930 -0.408409 -0.405220 -0.400751 -0.395747 -0.390125 -0.380401 -0.376754 -0.375521 -0.367701 -0.365501 -0.359835 -0.357246 -0.354633 -0.353193 -0.342819 -0.339738 -0.338901 -0.335128 -0.333571 -0.320556 -0.316230 -0.299795 -0.296620 -0.287175 -0.284091 -0.280715 -0.271389 -0.264720 -0.250761 -0.245446 -0.242437 -0.240161 -0.235947 -0.224441 -0.217240 -0.214415 -0.206693 -0.177304 -0.151093 -0.073301 -0.050555 -0.048775 -0.043736 -0.025909 -0.012655 -0.007357 0.025166 0.043870 0.045672 0.055663 0.067360 0.070516 0.080518 0.083256 0.084597 0.088037 0.089119 0.097925 0.105260 0.106610 0.113341 0.116698 0.119933 0.124304 0.129811 0.131330 0.136691 0.139044 0.146616 0.147569 0.151782 0.155228 0.159400 0.161931 0.168969 0.171909 0.175664 0.178764 0.182495 0.184045 0.190612 0.193292 0.194467 0.198641 0.207539 0.211056 0.218751 0.219489 0.225214 0.229070 0.238225 0.241694 0.243467 0.245724 0.248836 0.255270 0.260527 0.264279 0.270111 0.276336 0.282002 0.288999 0.293364 0.296953 0.299348 0.304098 0.310500 0.312043 0.316339 0.323992 0.325543 0.328289 0.331581 0.334550 0.338776 0.344698 0.349080 0.351526 0.353820 0.356277 0.361457 0.365560 0.372852 0.376255 0.378077 0.381253 0.384753 0.393449 0.399072 0.402490 0.409512 0.411853 0.417898 0.421532 0.426267 0.426934 0.429644 0.435637 0.441541 0.447521 0.454374 0.464022 0.465133 0.473478 0.478120 0.483914 0.489241 0.495428 0.498433 0.505140 0.516573 0.522114 0.527453 0.538146 0.543622 0.546771 0.555824 0.556784 0.561574 0.571565 0.574633 0.583990 0.592210 0.595788 0.607527 0.623213 0.635602 0.639666 0.642919 0.653604 0.660707 0.665468 0.676050 0.684416 0.698157 0.705636 0.710344 0.717994 0.730712 0.733730 0.745418 0.762094 0.766026 0.771027 0.772807 0.785159 0.806941 0.810808 0.831218 0.834057 0.838308 0.840860 0.850827 0.874095 0.879455 0.888162 0.893873 0.900585 0.920177 0.921974 0.925489 0.938627 0.945928 0.953081 0.961517 0.967518 0.974311 0.981183 0.983721 0.995532 1.015712 1.025580 1.031446 1.036765 1.047098 1.057809 1.072062 1.079854 1.085832 1.092189 1.103713 1.115336 1.123727 1.130715 1.134388 1.136315 1.148651 1.171333 1.182265 1.189057 1.203375 1.211777 1.227959 1.234421 1.243545 1.249685 1.279063 1.307226 1.346307 1.357400 1.386302 1.408849 1.412188 1.449602 1.470131 1.473198 1.495191 1.549491 1.574595 1.595724 1.711891 1.738711 1.755161 1.777625 1.796230 22.271847 22.325830 22.429651 22.476973 22.502315 22.543277 22.553516 22.556099 22.564595 22.569278 22.583237 22.604967 22.615878 22.622801 22.647531 22.669039 22.686608 22.696975 22.717897 22.731583 22.754297 22.807590 31.335065 31.470050 31.497967 31.538193 41.446770 41.542691 41.548476 41.564241 41.565557 41.572672</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">29.116357 29.116714 29.116690 29.116714 29.117396 29.117503 22.047009 22.044565 22.045239 22.045252 15.960513 15.954942 15.956426 15.954079 15.953824 15.957255 15.953403 15.954003 15.954734 15.956750 15.953966 15.956818 15.955720 15.954839 15.955100 15.956939 15.955085 15.955069 15.956059 15.952468 15.954821 15.954692 2.484810 2.239330 2.467777 2.800767 2.534354 2.576537 1.830968 2.151588 2.222864 1.664210 1.600772 1.533276 1.831203 1.655424 1.608231 1.697824 1.565458 1.777215 1.708318 1.623618 1.839531 1.577589 1.649131 1.595888 1.630554 1.618933 1.573369 1.546928 1.555639 1.878894 1.663133 1.752140 1.652443 1.759170 1.667507 1.565922 1.673628 1.499399 1.578545 1.361007 1.550026 1.328959 1.424579 1.434189 1.264522 1.377579 1.323116 1.473286 1.427969 1.559645 1.505938 1.591566 1.444118 1.490055 1.356055 1.305755 1.471963 1.458087 1.445739 1.526475 1.536155 1.484396 1.268978 1.383388 1.628077 1.571080 2.221644 1.521986 1.656824 1.755494 2.387820 1.792074 2.045409 2.526227 2.241056 1.669442 1.921591 2.098379 1.870501 1.978478 1.865668 1.473737 1.679302 2.412517 1.730434 2.144411 1.650923 2.134284 1.490916 1.614227 1.620803 1.418343 2.578572 1.950804 1.617078 1.510243 1.658939 1.738453 1.465665 1.664980 1.679760 1.589985 1.627965 1.688019 1.551187 1.720549 1.401124 1.486939 1.583529 1.575466 1.696034 1.770734 1.545898 1.262820 1.354242 1.827935 1.688515 1.461780 1.770793 1.488818 1.567388 1.681959 1.487406 1.478346 1.880406 1.390795 1.599077 1.747781 1.726721 1.904764 2.037516 1.938389 1.635218 1.708826 1.901326 1.508388 1.556422 1.455779 1.660917 1.756562 1.829318 1.566938 1.905722 1.490875 1.743985 1.494932 1.496837 1.709760 1.588767 1.534514 1.848012 1.876712 1.595615 1.743850 1.846812 1.820587 1.919610 1.813381 2.207451 1.756388 1.690735 1.926492 1.672926 2.029828 2.075349 1.634165 2.085934 1.729719 1.955717 1.846246 2.116642 1.798261 2.051235 2.232741 2.060373 2.106704 2.182755 2.532340 1.984052 2.057346 1.910609 1.898873 2.010480 1.878505 2.349398 2.373624 1.815437 2.332942 2.007474 2.291456 2.252664 2.563727 2.424520 2.054850 2.009407 1.871516 2.002991 2.151226 1.960693 2.296000 2.285001 2.102703 2.403019 2.296992 2.105270 2.109457 2.187607 2.945832 2.176678 2.306418 2.597713 2.642735 2.457467 2.388173 2.523784 2.753802 2.376655 2.480647 2.215306 2.443581 2.403436 2.222541 2.329337 2.465982 2.597318 2.464277 2.386196 2.504588 2.492456 2.542837 2.524897 2.835957 2.426793 2.556682 2.565597 2.688891 2.682449 2.589589 2.713360 2.708582 2.668750 2.795999 2.797969 2.924354 2.836874 2.864879 2.944876 2.817012 2.900628 2.959622 2.845213 2.825007 2.830581 2.855151 2.876039 2.785888 2.841950 2.806451 2.683759 2.977273 2.757087 2.731515 2.871195 2.693582 2.894632 2.944415 2.758244 2.843177 2.802110 2.772250 2.728833 2.783404 2.849130 3.035099 2.776582 2.955957 2.866677 2.919368 2.859565 2.868586 3.053386 2.838936 2.974532 3.175982 3.228450 3.196610 3.112062 3.503789 3.528065 3.485449 3.667295 3.124715 3.967523 3.444722 4.639285 5.217434 5.142598 5.132495 5.265916 5.220590 57.412375 57.409360 57.406981 57.406458 57.405925 57.391994 57.408059 57.403867 57.395316 57.404092 57.410908 57.400304 57.402036 57.397974 57.402461 57.399507 57.398612 57.388804 57.397640 57.388994 57.379777 57.384708 80.066750 80.072584 80.072202 80.070859 105.850869 105.842582 105.843435 105.843289 105.842087 105.841234</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.512904336009D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27921.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 17:44:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="364">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        z3="-0.93304005"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.8370658"
                        y3="2.39319465"
                        z3="0.18516443"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.04336225"
                        y3="-1.50099736"
                        z3="-1.43672757"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.3801889"
                        y3="-3.10512172"
                        z3="0.86360939"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.42629573"
                        y3="-1.23280664"
                        z3="0.25721382"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.91499841"
                        y3="2.88157628"
                        z3="-0.37214997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.16045554"
                        y3="-1.79736596"
                        z3="-0.62407645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4853313"
                        y3="-2.15973239"
                        z3="0.50429644"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.77799997"
                        y3="-0.47992603"
                        z3="-0.03160328"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.09032821"
                        y3="-2.90205718"
                        z3="0.42731585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.31198606"
                        y3="-1.71812407"
                        z3="-0.98119014"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.53522645"
                        y3="-0.97730838"
                        z3="1.54511716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.28982285"
                        y3="-0.440532"
                        z3="0.04569285"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.82908058"
                        y3="-1.04821735"
                        z3="-2.82441223"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.64737069"
                        y3="-4.13229413"
                        z3="1.8918736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.20585029"
                        y3="0.68414453"
                        z3="-0.08266211"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.1074611"
                        y3="0.33224474"
                        z3="1.02387551"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0812191"
                        y3="-1.57852262"
                        z3="0.26678652"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.55036348"
                        y3="0.1381344"
                        z3="0.03350589"/>
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                        id="a24"
                        x3="3.15612966"
                        y3="2.10209939"
                        z3="-0.31707786"/>
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                        id="a25"
                        x3="-2.21748057"
                        y3="1.39945891"
                        z3="0.75684493"/>
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                        id="a26"
                        x3="-4.49359188"
                        y3="0.5143912"
                        z3="0.79400654"/>
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                        id="a27"
                        x3="5.73113822"
                        y3="0.8906542"
                        z3="-0.08892498"/>
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                        id="a28"
                        x3="4.33928551"
                        y3="2.86663119"
                        z3="-0.46708486"/>
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                        id="a29"
                        x3="5.61349586"
                        y3="2.27184769"
                        z3="-0.35206764"/>
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                        id="a30"
                        x3="-2.68751705"
                        y3="2.62687206"
                        z3="0.22989155"/>
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                        id="a31"
                        x3="-4.96122083"
                        y3="1.75145349"
                        z3="0.29014259"/>
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                        id="a32"
                        x3="-4.07249929"
                        y3="2.80873087"
                        z3="0.00002604"/>
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                        id="a33"
                        x3="0.90488066"
                        y3="-2.23643864"
                        z3="-1.31694302"/>
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                        x3="0.3514725"
                        y3="-0.29237028"
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                        z3="-0.66153097"/>
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                        x3="-1.51477055"
                        y3="-0.80489508"
                        z3="1.93120848"/>
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                        x3="-3.1440078"
                        y3="-1.37146679"
                        z3="2.37958541"/>
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                        id="a38"
                        x3="-0.21091975"
                        y3="-0.13280967"
                        z3="-2.84116943"/>
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                        id="a39"
                        x3="-1.81001342"
                        y3="-0.83144489"
                        z3="-3.27301082"/>
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                        id="a41"
                        x3="-0.87414182"
                        y3="-4.9107089"
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                        x3="-2.64942988"
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                        x3="-1.60179767"
                        y3="-3.70031695"
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                        x3="-4.20076696"
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                        x3="2.72701575"
                        y3="-2.59633346"
                        z3="0.44529366"/>
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                        id="a46"
                        x3="5.20124424"
                        y3="-1.88134639"
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                        id="a47"
                        x3="-1.15067174"
                        y3="1.28955875"
                        z3="0.9720107"/>
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                        id="a48"
                        x3="-5.1954666"
                        y3="-0.29900263"
                        z3="1.00598447"/>
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                        id="a49"
                        x3="6.7146694"
                        y3="0.4194064"
                        z3="0.0135886"/>
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                        id="a50"
                        x3="4.23866836"
                        y3="3.93855936"
                        z3="-0.65406707"/>
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                        id="a51"
                        x3="6.50933389"
                        y3="2.89096288"
                        z3="-0.45384138"/>
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                        id="a52"
                        x3="-6.03364826"
                        y3="1.89430034"
                        z3="0.11509452"/>
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                        id="a53"
                        x3="-4.42503986"
                        y3="3.7650418"
                        z3="-0.3978683"/>
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                        id="a54"
                        x3="-0.86722358"
                        y3="3.40822281"
                        z3="0.03071743"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25859999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,31,29,26,32,27,28,25,13,16,22,21,17,30,23,24,11,20,14,15,12,9,7,8,10,4,2,3,1,5,6/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,28.1,29.1,31.1,32.1/rA:54OO1O1OO1O1NNNNCCCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s1s8;s11;s2s8s11;s3s7s12;s12;s13;s7;s8;s17;s16;s9s17;s9s20;s10s20;s21;s21;s23;s24;s27s28;s4s25;s26;s30s31;s11;s13;s13;s16;s16;s18;s18;s18;s19;s19;s19;s1;s22;s9;s25;s26;s27;s28;s29;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180098</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H22N4O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.74734"
                        y3="-2.86484"
                        z3="0.5620"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.89961"
                        y3="-3.58949"
                        z3="0.85103"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.35843"
                        y3="-1.63412"
                        z3="-1.70419"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.82424"
                        y3="3.68233"
                        z3="-0.06926"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.92338"
                        y3="4.04398"
                        z3="-0.93304"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.83707"
                        y3="2.39319"
                        z3="0.18516"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.04336"
                        y3="-1.5010"
                        z3="-1.43673"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.38019"
                        y3="-3.10512"
                        z3="0.86361"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.4263"
                        y3="-1.23281"
                        z3="0.25721"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.9150"
                        y3="2.88158"
                        z3="-0.37215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.16046"
                        y3="-1.79737"
                        z3="-0.62408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48533"
                        y3="-2.15973"
                        z3="0.5043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7780"
                        y3="-0.47993"
                        z3="-0.0316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.09033"
                        y3="-2.90206"
                        z3="0.42732"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.31199"
                        y3="-1.71812"
                        z3="-0.98119"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.53523"
                        y3="-0.97731"
                        z3="1.54512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.28982"
                        y3="-0.44053"
                        z3="0.04569"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.82908"
                        y3="-1.04822"
                        z3="-2.82441"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.64737"
                        y3="-4.13229"
                        z3="1.89187"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.20585"
                        y3="0.68415"
                        z3="-0.08266"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.10746"
                        y3="0.33225"
                        z3="1.02388"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.08122"
                        y3="-1.57852"
                        z3="0.26679"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.55036"
                        y3="0.13813"
                        z3="0.03351"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.15613"
                        y3="2.1021"
                        z3="-0.31708"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.21748"
                        y3="1.39946"
                        z3="0.75685"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.49359"
                        y3="0.51439"
                        z3="0.79401"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.73114"
                        y3="0.89065"
                        z3="-0.08893"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.33929"
                        y3="2.86663"
                        z3="-0.46709"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.6135"
                        y3="2.27185"
                        z3="-0.35207"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.68752"
                        y3="2.62687"
                        z3="0.22989"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.96122"
                        y3="1.75145"
                        z3="0.29014"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.0725"
                        y3="2.80873"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.90488"
                        y3="-2.23644"
                        z3="-1.31694"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.35147"
                        y3="-0.29237"
                        z3="0.97008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.41944"
                        y3="0.34639"
                        z3="-0.66153"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.51477"
                        y3="-0.8049"
                        z3="1.93121"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.14401"
                        y3="-1.37147"
                        z3="2.37959"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.21092"
                        y3="-0.13281"
                        z3="-2.84117"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.81001"
                        y3="-0.83145"
                        z3="-3.27301"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.32438"
                        y3="-1.83523"
                        z3="-3.41537"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.87414"
                        y3="-4.91071"
                        z3="1.80934"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.64943"
                        y3="-4.54855"
                        z3="1.71593"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.6018"
                        y3="-3.70032"
                        z3="2.90968"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.20077"
                        y3="-2.67232"
                        z3="-0.31569"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.72702"
                        y3="-2.59633"
                        z3="0.44529"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.20124"
                        y3="-1.88135"
                        z3="0.37934"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.15067"
                        y3="1.28956"
                        z3="0.97201"/>
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                        id="a48"
                        x3="-5.19547"
                        y3="-0.2990"
                        z3="1.00598"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.71467"
                        y3="0.41941"
                        z3="0.01359"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.23867"
                        y3="3.93856"
                        z3="-0.65407"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.50933"
                        y3="2.89096"
                        z3="-0.45384"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.03365"
                        y3="1.8943"
                        z3="0.1151"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.42504"
                        y3="3.76504"
                        z3="-0.39787"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.86722"
                        y3="3.40822"
                        z3="0.03072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <formula concise="C 22 H 22 N 4 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.25859999999966</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/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,31,29,26,32,27,28,25,13,16,22,21,17,30,23,24,11,20,14,15,12,9,7,8,10,4,2,3,1,5,6/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,28.1,29.1,31.1,32.1/rA:54OO1O1OO1O1NNNNCCCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s1s8;s11;s2s8s11;s3s7s12;s12;s13;s7;s8;s17;s16;s9s17;s9s20;s10s20;s21;s21;s23;s24;s27s28;s4s25;s26;s30s31;s11;s13;s13;s16;s16;s18;s18;s18;s19;s19;s19;s1;s22;s9;s25;s26;s27;s28;s29;s31;s32;s4;/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-4876.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=000180098-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180098</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000358 0.000081 0.097230 0.023638</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.558038e-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">3333.4079382789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C22H22N4O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.393747"
                                 y3="-1.624333"
                                 z3="-0.125726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.200707"
                                 y3="-3.739245"
                                 z3="-0.510968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.506753"
                                 y3="-0.373142"
                                 z3="1.983612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.578566"
                                 y3="4.066929"
                                 z3="-0.253102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.156824"
                                 y3="3.356308"
                                 z3="0.427653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.557712"
                                 y3="2.018025"
                                 z3="-0.4709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.279606"
                                 y3="-0.968568"
                                 z3="1.617439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.22995"
                                 y3="-2.592972"
                                 z3="-0.488833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.89752"
                                 y3="-2.51311"
                                 z3="-0.29836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.766731"
                                 y3="2.205789"
                                 z3="-0.008224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.274954"
                                 y3="-1.684736"
                                 z3="0.795736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.97854"
                                 y3="-1.330451"
                                 z3="-0.189062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.664266"
                                 y3="-0.672593"
                                 z3="0.046425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9117"
                                 y3="-2.750671"
                                 z3="-0.124588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.58308"
                                 y3="-0.832322"
                                 z3="1.234741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.74522"
                                 y3="-0.284785"
                                 z3="-1.344946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.111095"
                                 y3="-1.097964"
                                 z3="-0.090976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.848379"
                                 y3="-0.480815"
                                 z3="2.941347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.857791"
                                 y3="-3.578328"
                                 z3="-1.393646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.325778"
                                 y3="-0.295188"
                                 z3="-0.11494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.867321"
                                 y3="1.177031"
                                 z3="-0.942135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.512934"
                                 y3="-2.436502"
                                 z3="-0.22157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.437078"
                                 y3="-1.229282"
                                 z3="-0.223662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.714421"
                                 y3="1.086629"
                                 z3="-0.028012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.685206"
                                 y3="1.945356"
                                 z3="-0.82131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.118522"
                                 y3="1.788285"
                                 z3="-0.680904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.793273"
                                 y3="-0.860177"
                                 z3="-0.224584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.078291"
                                 y3="1.468854"
                                 z3="-0.00287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.108231"
                                 y3="0.509763"
                                 z3="-0.102735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.733908"
                                 y3="3.298877"
                                 z3="-0.408071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.163615"
                                 y3="3.148201"
                                 z3="-0.291708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.9841"
                                 y3="3.909511"
                                 z3="-0.146856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.350476"
                                 y3="-2.264892"
                                 z3="1.502329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.246475"
                                 y3="-0.454355"
                                 z3="-0.952726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.609759"
                                 y3="0.275626"
                                 z3="0.599678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.747753"
                                 y3="-0.462953"
                                 z3="-1.784762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.497893"
                                 y3="-0.549062"
                                 z3="-2.110423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.013023"
                                 y3="0.20327"
                                 z3="2.839427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.688643"
                                 y3="0.060422"
                                 z3="3.401215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.561297"
                                 y3="-1.327987"
                                 z3="3.591909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.346353"
                                 y3="-4.543216"
                                 z3="-1.259312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.924078"
                                 y3="-3.655757"
                                 z3="-1.137936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.754433"
                                 y3="-3.271851"
                                 z3="-2.451941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.709921"
                                 y3="-1.227311"
                                 z3="0.74342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.861827"
                                 y3="-3.311691"
                                 z3="-0.279582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.435399"
                                 y3="-3.373291"
                                 z3="-0.381034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.715826"
                                 y3="1.50029"
                                 z3="-1.063537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.042503"
                                 y3="1.209053"
                                 z3="-0.780515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.583738"
                                 y3="-1.613222"
                                 z3="-0.314051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.312695"
                                 y3="2.533336"
                                 z3="0.07491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.152038"
                                 y3="0.83633"
                                 z3="-0.099629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.131266"
                                 y3="3.622696"
                                 z3="-0.092579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.009862"
                                 y3="4.958832"
                                 z3="0.162007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.245243"
                                 y3="3.50926"
                                 z3="-0.359618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 22 N 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.25859999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,31,29,26,32,27,28,25,13,16,22,21,17,30,23,24,11,20,14,15,12,9,7,8,10,4,2,3,1,5,6/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,28.1,29.1,31.1,32.1/rA:54OO1O1OO1O1NNNNCCCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7;s1s8;s11;s2s8s11;s3s7s12;s12;s13;s7;s8;s17;s16;s9s17;s9s20;s10s20;s21;s21;s23;s24;s27s28;s4s25;s26;s30s31;s11;s13;s13;s16;s16;s18;s18;s18;s19;s19;s19;s1;s22;s9;s25;s26;s27;s28;s29;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1968740 0.1077824 0.0777261</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= 27966 NPrTT= 144654 LenC2= 23236 LenP2D= 70481.</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= 364 RedAO= T EigKep= 4.62D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 353 353 353 353 354 MxSgAt= 54 MxSgA2= 54.</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">-1519.22895828392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.37849940199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149541118066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.45586156537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077362163383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.86194325015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.593918315222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.37425397203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.512310721879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.68155976243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.307305790404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.70342245291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.978137309518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.87962645620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.176204003285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.93615745108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056530994884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.93887167995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002714228870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94844584900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009574169045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94964139939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001195550395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94971426067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072861274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94972487206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010611396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94982110539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096233324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984478404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023678658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94983149473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013289316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984516794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013673213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984634521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001177267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984639821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984640049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984640085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984640090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1519.94984640089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1519.94984640</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.512904611448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.021574883989e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.849486443766e+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=      421114 IEndB=      421114 NGot=   402653184 MDV=   402381571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402381571 LenY=   402248634</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652276 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 1.29D+03 2.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 6.03D+02 5.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 2.97D+00 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 2.38D-03 3.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 4.85D-07 4.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 4.66D-11 5.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 7.03D-15 5.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 802 with 165 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 296.59 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">394.631 9.029 331.960 -5.693 25.859 163.169</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">773.673 16.494 777.168 -15.008 92.709 282.808</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">PT18372.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 19:01:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.81333 -18.81280 -18.76859 -18.76071 -18.75832 -18.74952 -14.22288 -14.07775 -14.06259 -14.05325 -10.01996 -10.01900 -10.01845 -9.98949 -9.97910 -9.97828 -9.95633 -9.95610 -9.95113 -9.94993 -9.94253 -9.94169 -9.94045 -9.93749 -9.92728 -9.92595 -9.91115 -9.90810 -9.89382 -9.88873 -9.88690 -9.88537 -1.11979 -0.98809 -0.96180 -0.96160 -0.94267 -0.94126 -0.93543 -0.89152 -0.85947 -0.81925 -0.76711 -0.76574 -0.75059 -0.72203 -0.71551 -0.69828 -0.68459 -0.65884 -0.65569 -0.64981 -0.64495 -0.62385 -0.59493 -0.59353 -0.57477 -0.54983 -0.54604 -0.53909 -0.52643 -0.52025 -0.51387 -0.48557 -0.48373 -0.47698 -0.47185 -0.46870 -0.46757 -0.45561 -0.45240 -0.44731 -0.44280 -0.42935 -0.42508 -0.42068 -0.41492 -0.40841 -0.40522 -0.40075 -0.39574 -0.39012 -0.38040 -0.37675 -0.37552 -0.36770 -0.36550 -0.35983 -0.35724 -0.35463 -0.35319 -0.34282 -0.33974 -0.33890 -0.33513 -0.33357 -0.32055 -0.31623 -0.29979 -0.29662 -0.28718 -0.28410 -0.28072 -0.27139 -0.26472 -0.25077 -0.24544 -0.24244 -0.24016 -0.23594 -0.22444 -0.21724 -0.21442 -0.20670 -0.17730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="249">-0.15110 -0.07331 -0.05055 -0.04878 -0.04373 -0.02590 -0.01266 -0.00736 0.02516 0.04387 0.04566 0.05566 0.06736 0.07052 0.08052 0.08327 0.08461 0.08804 0.08912 0.09794 0.10525 0.10661 0.11335 0.11670 0.11992 0.12430 0.12982 0.13134 0.13671 0.13905 0.14665 0.14756 0.15178 0.15524 0.15940 0.16193 0.16892 0.17192 0.17566 0.17877 0.18251 0.18404 0.19061 0.19329 0.19447 0.19866 0.20756 0.21105 0.21875 0.21949 0.22520 0.22907 0.23820 0.24169 0.24347 0.24570 0.24884 0.25528 0.26054 0.26428 0.27009 0.27635 0.28198 0.28905 0.29338 0.29699 0.29937 0.30414 0.31053 0.31208 0.31634 0.32403 0.32552 0.32830 0.33160 0.33456 0.33878 0.34466 0.34907 0.35154 0.35382 0.35628 0.36151 0.36558 0.37288 0.37625 0.37806 0.38126 0.38477 0.39351 0.39910 0.40251 0.40950 0.41190 0.41788 0.42155 0.42624 0.42691 0.42959 0.43562 0.44153 0.44751 0.45436 0.46404 0.46515 0.47347 0.47812 0.48391 0.48924 0.49542 0.49843 0.50512 0.51654 0.52214 0.52744 0.53812 0.54363 0.54676 0.55583 0.55681 0.56156 0.57159 0.57464 0.58400 0.59221 0.59580 0.60756 0.62322 0.63560 0.63964 0.64292 0.65363 0.66070 0.66547 0.67605 0.68441 0.69816 0.70560 0.71034 0.71796 0.73069 0.73371 0.74541 0.76210 0.76603 0.77105 0.77278 0.78513 0.80694 0.81080 0.83122 0.83406 0.83830 0.84085 0.85083 0.87410 0.87945 0.88813 0.89387 0.90058 0.92017 0.92196 0.92547 0.93862 0.94593 0.95308 0.96152 0.96750 0.97431 0.98118 0.98372 0.99553 1.01571 1.02555 1.03144 1.03679 1.04709 1.05782 1.07209 1.07986 1.08583 1.09212 1.10369 1.11534 1.12372 1.13069 1.13436 1.13632 1.14864 1.17131 1.18228 1.18906 1.20336 1.21176 1.22795 1.23443 1.24354 1.24969 1.27905 1.30722 1.34630 1.35738 1.38629 1.40885 1.41219 1.44960 1.47016 1.47321 1.49519 1.54951 1.57457 1.59572 1.71186 1.73874 1.75515 1.77763 1.79625 22.27184 22.32583 22.42966 22.47697 22.50231 22.54329 22.55351 22.55609 22.56461 22.56929 22.58324 22.60497 22.61588 22.62280 22.64753 22.66905 22.68661 22.69698 22.71790 22.73158 22.75429 22.80760 31.33507 31.47005 31.49797 31.53820 41.44676 41.54269 41.54847 41.56425 41.56556 41.57267</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.451870 -0.305561 -0.290304 -0.450760 -0.191299 -0.263161 -0.151202 -0.158889 -0.420305 0.008440 -0.185269 0.163387 -0.489293 0.179148 0.142913 -0.583769 0.421106 -0.627527 -0.621838 -0.023127 0.606565 -0.407407 0.285575 0.255467 -0.574903 -0.453950 -0.377005 -0.406201 -0.196061 0.269232 -0.185050 -0.384541 0.246395 0.232187 0.256542 0.205541 0.252099 0.234946 0.286448 0.233109 0.259479 0.276670 0.232118 0.385793 0.347284 0.322974 0.242081 0.245940 0.246229 0.280533 0.241958 0.220012 0.248148 0.370973</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.066077 -0.305561 -0.290304 -0.079788 -0.191299 -0.263161 -0.151202 -0.158889 -0.097331 0.008440 0.061125 0.163387 -0.000564 0.179148 0.142913 -0.126129 0.421106 0.126976 0.146430 -0.023127 0.606565 -0.060123 0.285575 0.255467 -0.332822 -0.208010 -0.130775 -0.125667 0.045897 0.269232 0.034962 -0.136393</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">-2.82736816e+00 -2.47090921e+00 1.18695962e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.94631487e+02 9.02881235e+00 3.31960046e+02 -5.69335691e+00 2.58590068e+01 1.63168825e+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">-9.9300 -1.7584 -0.0005 -0.0003 -0.0002 1.9314 23.0201 24.5819 38.3629</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">22.6669 24.5655 38.3407 48.8874 59.8900 71.4220 74.5948 79.1007 85.3121 92.3472 97.1856 115.3294 116.4122 134.1413 146.2316 160.8710 188.5707 212.4304 214.3865 226.5528 232.8018 238.7615 254.9094 286.4539 310.9228 314.9012 332.4125 356.3825 363.4179 372.6295 380.3180 397.0533 406.3614 433.2570 435.5757 439.7572 454.2740 489.4860 495.2344 500.1865 514.7250 523.7624 542.3848 565.5171 568.6560 587.2041 592.7819 604.1326 613.0274 628.3273 645.9926 665.6775 691.4149 693.4334 698.3491 712.0827 724.4789 735.0662 735.2112 742.0968 785.8808 798.7432 801.8541 832.7093 842.9389 858.4468 883.7842 890.2971 909.6756 920.2199 936.5063 941.5034 959.0851 963.1315 971.1505 975.6123 986.4189 1001.5055 1007.5400 1039.3252 1044.7945 1049.1445 1074.1788 1078.3220 1086.7666 1120.4474 1122.8237 1127.1695 1133.5399 1155.7743 1169.2094 1173.8629 1185.6437 1194.1651 1205.2146 1210.1035 1217.8758 1226.5690 1232.5303 1255.7669 1269.2726 1285.9455 1292.1626 1294.6796 1299.9640 1314.0354 1331.1233 1345.6667 1346.2711 1364.0625 1381.9965 1388.0134 1400.3463 1412.3183 1420.2557 1425.1699 1435.1736 1442.4670 1454.0579 1457.1193 1460.5421 1472.0811 1475.6876 1479.7157 1484.7157 1488.0474 1502.1848 1533.4166 1560.1084 1583.7988 1610.2643 1616.0686 1620.7804 1629.1099 2983.3220 2990.0748 3002.3681 3005.7285 3018.6884 3065.5758 3066.0262 3094.1671 3100.4071 3125.6954 3129.5890 3142.8268 3145.1410 3151.1605 3164.8104 3167.0711 3167.8998 3172.0636 3188.6814 3311.1569 3375.5691 3609.0394</array>
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      </module>
   </module>
</module>
