<?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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005502</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.3007"
                        y3="-2.4554"
                        z3="0.7750"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0590"
                        y3="-3.5478"
                        z3="-0.4471"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.9224"
                        y3="0.5192"
                        z3="-1.1465"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.1364"
                        y3="-1.1956"
                        z3="1.0299"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.0528"
                        y3="2.6077"
                        z3="-1.4991"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.0976"
                        y3="2.0206"
                        z3="-0.9970"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3344"
                        y3="2.0306"
                        z3="0.5822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2208"
                        y3="0.5405"
                        z3="0.3722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4721"
                        y3="2.5995"
                        z3="1.7040"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0862"
                        y3="-0.0262"
                        z3="-0.2271"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1148"
                        y3="2.7044"
                        z3="-0.7618"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2944"
                        y3="-0.2984"
                        z3="0.7080"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1031"
                        y3="0.8219"
                        z3="-0.4953"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0389"
                        y3="-1.3984"
                        z3="-0.5074"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6787"
                        y3="4.0947"
                        z3="1.8592"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2410"
                        y3="-1.6670"
                        z3="0.4406"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1179"
                        y3="-2.2146"
                        z3="-0.1735"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2803"
                        y3="3.4786"
                        z3="-1.3342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4402"
                        y3="0.2894"
                        z3="-0.0927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.5684"
                        y3="0.6568"
                        z3="-0.8136"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.5359"
                        y3="-0.5670"
                        z3="0.9958"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.8161"
                        y3="0.1584"
                        z3="-0.4385"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.7834"
                        y3="-1.0654"
                        z3="1.3707"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.9235"
                        y3="-0.7026"
                        z3="0.6537"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.3236"
                        y3="-2.6163"
                        z3="-0.2057"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.8733"
                        y3="-4.0284"
                        z3="-1.0775"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.2818"
                        y3="-0.3060"
                        z3="-2.2529"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.8801"
                        y3="-0.4332"
                        z3="1.9785"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.3780"
                        y3="2.2433"
                        z3="0.8569"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4051"
                        y3="2.4114"
                        z3="1.5554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.7360"
                        y3="2.1047"
                        z3="2.6474"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1867"
                        y3="0.1180"
                        z3="1.1708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1485"
                        y3="-1.7753"
                        z3="-0.9984"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3248"
                        y3="4.6463"
                        z3="0.9828"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7345"
                        y3="4.3361"
                        z3="2.0193"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1181"
                        y3="4.4612"
                        z3="2.7255"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6219"
                        y3="4.2193"
                        z3="-0.6065"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0974"
                        y3="2.7863"
                        z3="-1.5550"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.9893"
                        y3="3.9932"
                        z3="-2.2541"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.5000"
                        y3="1.3194"
                        z3="-1.6725"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.6775"
                        y3="-0.8418"
                        z3="1.6013"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.8611"
                        y3="-1.7299"
                        z3="2.2270"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.7828"
                        y3="-1.6513"
                        z3="-0.4426"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.0913"
                        y3="-3.2774"
                        z3="0.2053"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.9184"
                        y3="-3.0730"
                        z3="-1.1143"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.9988"
                        y3="-5.1071"
                        z3="-1.2184"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.0071"
                        y3="-3.8927"
                        z3="-0.4399"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.7401"
                        y3="-3.5924"
                        z3="-2.0735"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.1851"
                        y3="0.1075"
                        z3="-2.7096"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.4829"
                        y3="-0.3132"
                        z3="-3.0012"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.4939"
                        y3="-1.3268"
                        z3="-1.9196"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.3286"
                        y3="-0.3498"
                        z3="2.9202"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.1022"
                        y3="0.5632"
                        z3="1.5832"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.8236"
                        y3="-0.9513"
                        z3="2.1703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</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/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-7515.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=000005502.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005502</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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 15 16 18 18 18 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">16 25 17 26 22 27 24 28 6 11 13 8 9 11 29 10 12 15 30 31 13 14 18 16 32 19 17 33 34 35 36 17 37 38 39 20 21 22 40 23 41 24 24 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3625 1.4262 1.3623 1.4263 1.3621 1.4263 1.3622 1.4262 1.3857 1.2965 1.2995 1.5091 1.525 1.5194 1.0999 1.4027 1.4033 1.5174 1.0936 1.0975 1.4851 1.4013 1.5118 1.3955 1.088 1.4945 1.3935 1.0844 1.0943 1.0948 1.095 1.3922 1.0931 1.0935 1.0935 1.3883 1.3883 1.3949 1.0869 1.3947 1.0858 1.3949 1.3948 1.0867 1.0946 1.0933 1.0947 1.0951 1.0955 1.0954 1.0934 1.0946 1.0946 1.0945 1.0947 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 17 22 24 6 5 8 8 8 9 9 11 7 7 10 7 7 7 15 15 30 8 8 13 5 5 7 8 8 16 6 6 10 10 10 17 9 9 9 34 34 35 1 1 12 2 2 14 11 11 11 37 37 38 13 13 20 19 19 22 19 19 23 3 3 20 21 21 24 4 4 22 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 4 4 4 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">25 26 27 28 11 13 9 11 29 11 29 29 10 12 12 15 30 31 30 31 31 13 14 14 7 18 18 16 32 32 10 19 19 17 33 33 34 35 36 35 36 36 12 17 17 14 16 16 37 38 39 38 39 39 20 21 21 22 40 40 23 41 41 20 24 24 24 42 42 22 23 23 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">117.0233 117.032 117.0404 117.0324 120.3703 122.2918 115.3501 107.6925 107.2847 113.799 106.2983 105.8007 121.2821 119.9604 118.6564 111.4599 112.8033 109.1579 108.4353 108.8808 105.8946 119.6157 120.5547 119.7379 126.0413 117.0264 116.7824 120.7418 120.0296 119.2241 126.3778 115.8791 117.6679 119.9649 117.2979 122.7304 111.7613 111.3175 109.939 108.5323 107.416 107.7113 119.3868 120.5359 120.0747 119.4467 120.5573 119.9952 109.6262 109.1669 110.7544 109.2637 108.9242 109.0831 119.5295 119.5171 120.9534 119.5161 121.3655 119.116 119.5279 122.6048 117.8256 119.4758 120.5274 119.9968 119.9988 119.6232 120.3763 120.5421 119.4509 120.007 110.5021 108.2608 110.6302 108.6544 110.0868 108.6426 107.0687 111.6614 111.6452 106.7989 106.7996 112.4697 108.2635 110.4989 110.6214 108.6566 108.6503 110.0868 110.502 110.6198 108.2608 110.0941 108.663 108.6373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">25 25 16 16 16 26 26 17 17 17 27 27 22 22 22 28 28 24 24 24 11 6 6 5 5 9 9 11 11 29 29 8 8 8 11 11 11 29 29 29 8 8 9 9 29 29 7 7 12 12 7 7 10 10 7 7 7 30 30 30 31 31 31 8 8 14 14 8 8 13 13 5 5 5 7 7 7 8 8 32 32 6 6 10 10 10 10 33 33 1 1 12 12 13 13 21 21 13 13 20 20 19 19 40 40 19 19 41 41 3 3 20 20 21 21 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">16 16 25 25 25 17 17 26 26 26 22 22 27 27 27 24 24 28 28 28 6 11 11 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">12 17 43 44 45 14 16 46 47 48 20 24 49 50 51 22 23 52 53 54 13 7 18 10 19 10 12 10 12 10 12 15 30 31 15 30 31 15 30 31 5 18 5 18 5 18 13 14 13 14 16 32 16 32 34 35 36 34 35 36 34 35 36 6 19 6 19 17 33 17 33 37 38 39 37 38 39 1 17 1 17 20 21 20 21 2 16 2 16 2 14 2 14 22 40 22 40 23 41 23 41 3 24 3 24 24 42 24 42 4 23 4 23 4 22 4 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">89.4101 -90.0036 -61.6594 179.4604 60.5197 -0.3307 179.9952 179.9314 63.364 -63.5091 -89.9863 89.9958 -179.6406 61.4769 -60.694 90.0006 -89.9923 61.5244 -60.6569 -179.585 55.0897 -10.5312 174.0829 -7.8099 175.435 -73.8608 109.8436 54.4426 -121.853 167.9327 -8.3629 -178.6573 59.0753 -58.3485 56.1385 -66.1288 176.4473 -59.9022 177.8305 60.4066 -59.3031 116.0928 69.8843 -114.7198 -173.7839 1.6119 8.3704 -175.1202 -175.2868 1.2225 175.8099 -3.4102 -0.5825 -179.8026 -65.8341 55.7089 174.9807 58.9163 -179.5407 -60.2689 173.6943 -64.7627 54.509 -43.9113 132.7923 139.5505 -43.7459 -0.8805 178.1977 175.6246 -5.2972 -129.3942 110.9511 -9.1724 54.7842 -64.8704 175.006 -179.8221 -0.4056 -0.5957 178.8208 -33.0377 147.0475 149.9118 -30.003 -179.8011 -0.1251 1.1726 -179.1514 -0.1545 -179.8268 -179.5642 0.7635 -179.9276 -0.4932 -0.0141 179.4204 179.9207 -2.4829 0.0071 177.6035 179.9882 0.0059 0.5409 -179.4414 0.008 179.5423 -177.7025 1.8318 0.0342 -179.973 -179.9838 0.0091 179.9769 -0.0161 0.4461 -179.5468</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">279</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= 24310 NPrTT= 123922 LenC2= 20183 LenP2D= 61187.</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= 332 RedAO= T EigKep= 2.34D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 17 out of a maximum of 279</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">0.00103 0.00411 0.00462 0.00530 0.00601 0.00907 0.01033 0.01139 0.01304 0.01346 0.01428 0.01509 0.01560 0.01712 0.01803 0.02049 0.02093 0.02104 0.02127 0.02152 0.02161 0.02166 0.02175 0.02182 0.02192 0.02198 0.02207 0.02227 0.02287 0.02324 0.02502 0.02615 0.03136 0.03660 0.03680 0.04244 0.04806 0.04967 0.05573 0.05665 0.06281 0.07180 0.07266 0.07692 0.08315 0.10017 0.10145 0.10193 0.10220 0.10722 0.10728 0.10747 0.10793 0.12114 0.12843 0.14033 0.15625 0.15791 0.15934 0.15935 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16019 0.16020 0.16030 0.16040 0.16069 0.16105 0.16148 0.16240 0.16366 0.18983 0.20494 0.21896 0.22055 0.22533 0.23214 0.23486 0.24023 0.24312 0.24615 0.24619 0.24933 0.24982 0.24987 0.24995 0.25025 0.25254 0.25297 0.28274 0.29440 0.29993 0.30493 0.30687 0.31055 0.31556 0.31805 0.32938 0.33425 0.33722 0.33974 0.34152 0.34203 0.34227 0.34248 0.34252 0.34275 0.34288 0.34293 0.34300 0.34325 0.34399 0.34412 0.34422 0.34426 0.34443 0.34455 0.34572 0.34660 0.34740 0.35039 0.35165 0.35195 0.35571 0.35656 0.37087 0.37439 0.41297 0.41546 0.41619 0.42345 0.42545 0.43184 0.44450 0.45492 0.45689 0.46175 0.46642 0.46812 0.47427 0.48432 0.48961 0.51195 0.51856 0.52515 0.55986 0.62768 0.64425 0.66421</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11507529D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00104018 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="269">2.64544 2.79441 2.65820 2.77138 2.67833 2.79836 2.66938 2.80354 2.61984 2.49058 2.53483 2.88948 2.94584 2.91312 2.09190 2.70603 2.67160 2.91790 2.08347 2.09295 2.80766 2.69135 2.85228 2.66288 2.06960 2.81848 2.65906 2.06628 2.08917 2.09211 2.08798 2.70944 2.09331 2.09278 2.08081 2.68490 2.69031 2.65648 2.06644 2.66337 2.06836 2.69755 2.66794 2.06886 2.09144 2.07982 2.07968 2.07847 2.09165 2.09194 2.08000 2.09135 2.08924 2.09068 2.08695 2.07981 2.08406 2.04893 1.99385 2.00617 2.16126 2.13767 2.02194 1.82455 1.88070 2.00395 1.85451 1.87064 2.12113 2.09055 2.07028 1.95585 1.93932 1.87528 1.90773 1.91648 1.86680 2.11816 2.07357 2.09145 2.14811 2.05775 2.07557 2.14103 2.10145 2.04068 2.17935 1.99981 2.10382 2.13028 2.05940 2.09350 1.94006 1.94437 1.93284 1.88661 1.87679 1.88055 2.02354 2.18537 2.07176 2.16425 2.03963 2.07911 1.93508 1.92912 1.92676 1.86559 1.90166 1.90429 2.09020 2.12392 2.06839 2.11257 2.08663 2.08398 2.10458 2.09110 2.08662 2.06677 2.12109 2.09493 2.10538 2.11738 2.06012 2.13905 2.06367 2.07956 1.92607 1.82287 1.94038 1.91791 1.91692 1.93800 1.83354 1.94053 1.94314 1.91596 1.91572 1.91351 1.84075 1.92083 1.93891 1.91693 1.92881 1.91644 1.91665 1.93810 1.83850 1.91660 1.91904 1.93369 2.43045 -0.78860 -0.96770 -3.02806 1.16380 0.00781 -3.11207 3.11599 1.04453 -1.09466 -2.01066 1.16129 -3.11734 1.09923 -1.02708 1.08080 -2.10689 1.13280 -0.99034 -3.08467 0.93341 -0.08368 3.12236 -0.17942 2.98391 -1.16080 2.03466 1.06287 -2.02486 3.04895 -0.03877 -3.06463 1.07863 -0.95795 1.08754 -1.05238 -3.08896 -0.97687 -3.11679 1.12981 -1.13408 1.94244 1.10060 -2.10606 -3.12727 -0.05075 0.03476 -3.11062 3.12309 -0.02229 3.10743 -0.04345 0.01814 -3.13274 -1.09751 1.00778 3.10051 1.06024 -3.11765 -1.02492 3.10303 -1.07486 1.01787 -0.65684 2.46180 2.48858 -0.67597 0.00506 -3.14097 -3.14026 -0.00311 -2.08806 2.12956 0.02106 1.11523 -0.95034 -3.05884 3.07329 0.00384 -0.05931 -3.12877 -0.48555 2.61590 2.67675 -0.50498 -3.10242 0.01701 0.04370 -3.12006 0.03753 -3.08346 3.09971 -0.02128 3.09577 -0.04806 -0.00695 3.13240 -3.07541 0.02076 0.02652 3.12269 -3.14121 -0.02950 0.00262 3.11432 -0.00945 3.10509 -3.10573 0.00881 -0.03096 -3.12606 3.14147 0.04637 -3.12418 -0.02707 0.04359 3.14070</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">0.000086 0.000015 0.008494 0.001040</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.947549e-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 15 16 18 18 18 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">16 25 17 26 22 27 24 28 6 11 13 8 9 11 29 10 12 15 30 31 13 14 18 16 32 19 17 33 34 35 36 17 37 38 39 20 21 22 40 23 41 24 24 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3998 1.4788 1.4066 1.4666 1.4173 1.4809 1.4126 1.4837 1.3863 1.3179 1.3414 1.5291 1.5588 1.5416 1.107 1.432 1.4137 1.5441 1.1025 1.1076 1.4858 1.4242 1.5094 1.4092 1.0952 1.4915 1.4071 1.0934 1.1055 1.1071 1.1049 1.4337 1.1077 1.1075 1.1011 1.4208 1.4236 1.4058 1.0935 1.4095 1.0945 1.4275 1.4118 1.0948 1.1068 1.1006 1.1005 1.0999 1.1068 1.107 1.1007 1.1067 1.1056 1.1063 1.1044 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 17 22 24 6 5 8 8 8 9 9 11 7 7 10 7 7 7 15 15 30 8 8 13 5 5 7 8 8 16 6 6 10 10 10 17 9 9 9 34 34 35 1 1 12 2 2 14 11 11 11 37 37 38 13 13 20 19 19 22 19 19 23 3 3 20 21 21 24 4 4 22 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 4 4 4 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">25 26 27 28 11 13 9 11 29 11 29 29 10 12 12 15 30 31 30 31 31 13 14 14 7 18 18 16 32 32 10 19 19 17 33 33 34 35 36 35 36 36 12 17 17 14 16 16 37 38 39 38 39 39 20 21 21 22 40 40 23 41 41 20 24 24 24 42 42 22 23 23 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.4119 117.3942 114.2308 114.9371 123.8309 122.484 115.8475 104.5373 107.7568 114.8205 106.2566 107.1781 121.5287 119.7838 118.6173 112.0661 111.118 107.4471 109.303 109.8034 106.9552 121.3631 118.8068 119.8297 123.0819 117.9041 118.912 122.6723 120.4039 116.9218 124.867 114.5816 120.5401 122.0557 117.9897 119.9541 111.1591 111.4054 110.7443 108.0952 107.5303 107.7446 115.9364 125.2182 118.7022 123.9956 116.868 119.1249 110.8689 110.5249 110.3931 106.8988 108.9611 109.1068 119.7576 121.6874 118.5163 121.0374 119.5564 119.4061 120.5817 119.8207 119.547 118.4259 121.5203 120.0308 120.6269 121.3101 118.0458 122.5491 118.2464 119.1523 110.3423 104.4403 111.1755 109.8845 109.8426 111.0467 105.0525 111.179 111.3324 109.7743 109.7588 109.6499 105.4645 110.0521 111.0825 109.8326 110.5112 109.8193 109.811 111.0366 105.3335 109.831 109.9535 110.7916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">25 25 16 16 16 26 26 17 17 17 27 27 22 22 22 28 28 24 24 24 11 6 6 5 5 9 9 11 11 29 29 8 8 8 11 11 11 29 29 29 8 8 9 9 29 29 7 7 12 12 7 7 10 10 7 7 7 30 30 30 31 31 31 8 8 14 14 8 8 13 13 5 5 5 7 7 7 8 8 32 32 6 6 10 10 10 10 33 33 1 1 12 12 13 13 21 21 13 13 20 20 19 19 40 40 19 19 41 41 3 3 20 20 21 21 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">16 16 25 25 25 17 17 26 26 26 22 22 27 27 27 24 24 28 28 28 6 11 11 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">12 17 43 44 45 14 16 46 47 48 20 24 49 50 51 22 23 52 53 54 13 7 18 10 19 10 12 10 12 10 12 15 30 31 15 30 31 15 30 31 5 18 5 18 5 18 13 14 13 14 16 32 16 32 34 35 36 34 35 36 34 35 36 6 19 6 19 17 33 17 33 37 38 39 37 38 39 1 17 1 17 20 21 20 21 2 16 2 16 2 14 2 14 22 40 22 40 23 41 23 41 3 24 3 24 24 42 24 42 4 23 4 23 4 22 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">139.2321 -45.1946 -55.6855 -173.7233 66.4452 0.4133 -178.3408 178.5451 59.8656 -62.714 -115.1713 66.5698 -178.5949 62.9993 -58.8401 61.9756 -120.6766 64.9237 -56.7367 -176.7242 53.4675 -4.7967 178.9191 -10.262 170.9642 -66.5024 116.5874 60.9058 -116.0044 174.6976 -2.2126 -175.6199 61.7688 -54.9159 62.2831 -60.3281 -177.0129 -55.9992 -178.6105 64.7048 -64.9748 111.2738 63.062 -120.6894 -179.1757 -2.9271 1.9783 -178.2324 178.9235 -1.2872 178.0426 -2.4847 1.0427 -179.4846 -62.896 57.7315 177.6336 60.7394 -178.6332 -58.731 177.7748 -61.5978 58.3044 -37.6383 141.067 142.5746 -38.7201 0.2922 -179.9645 -179.9152 -0.1719 -119.664 121.9828 1.1812 63.8925 -54.4607 -175.2623 176.1089 0.2314 -3.3811 -179.2586 -27.8217 149.879 153.3464 -28.9529 -177.7408 0.9869 2.5208 -178.7514 2.1178 -176.6998 177.5791 -1.2385 177.3739 -2.7441 -0.3995 179.4825 -176.2105 1.1914 1.5179 178.9197 -179.9694 -1.6838 0.1485 178.4341 -0.5424 177.9185 -177.9514 0.5096 -1.7963 -179.1211 179.9723 2.6476 -178.9847 -1.5445 2.5052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.3007"
                                 y3="-2.4554"
                                 z3="0.7750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0590"
                                 y3="-3.5478"
                                 z3="-0.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.9224"
                                 y3="0.5192"
                                 z3="-1.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.1364"
                                 y3="-1.1956"
                                 z3="1.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.0528"
                                 y3="2.6077"
                                 z3="-1.4991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.0976"
                                 y3="2.0206"
                                 z3="-0.9970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3344"
                                 y3="2.0306"
                                 z3="0.5822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2208"
                                 y3="0.5405"
                                 z3="0.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4721"
                                 y3="2.5995"
                                 z3="1.7040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0862"
                                 y3="-0.0262"
                                 z3="-0.2271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1148"
                                 y3="2.7044"
                                 z3="-0.7618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2944"
                                 y3="-0.2984"
                                 z3="0.7080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1031"
                                 y3="0.8219"
                                 z3="-0.4953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0389"
                                 y3="-1.3984"
                                 z3="-0.5074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.6787"
                                 y3="4.0947"
                                 z3="1.8592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2410"
                                 y3="-1.6670"
                                 z3="0.4406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1179"
                                 y3="-2.2146"
                                 z3="-0.1735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2803"
                                 y3="3.4786"
                                 z3="-1.3342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.4402"
                                 y3="0.2894"
                                 z3="-0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.5684"
                                 y3="0.6568"
                                 z3="-0.8136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.5359"
                                 y3="-0.5670"
                                 z3="0.9958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.8161"
                                 y3="0.1584"
                                 z3="-0.4385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.7834"
                                 y3="-1.0654"
                                 z3="1.3707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.9235"
                                 y3="-0.7026"
                                 z3="0.6537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.3236"
                                 y3="-2.6163"
                                 z3="-0.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.8733"
                                 y3="-4.0284"
                                 z3="-1.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.2818"
                                 y3="-0.3060"
                                 z3="-2.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.8801"
                                 y3="-0.4332"
                                 z3="1.9785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.3780"
                                 y3="2.2433"
                                 z3="0.8569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.4051"
                                 y3="2.4114"
                                 z3="1.5554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.7360"
                                 y3="2.1047"
                                 z3="2.6474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.1867"
                                 y3="0.1180"
                                 z3="1.1708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1485"
                                 y3="-1.7753"
                                 z3="-0.9984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.3248"
                                 y3="4.6463"
                                 z3="0.9828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7345"
                                 y3="4.3361"
                                 z3="2.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1181"
                                 y3="4.4612"
                                 z3="2.7255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.6219"
                                 y3="4.2193"
                                 z3="-0.6065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.0974"
                                 y3="2.7863"
                                 z3="-1.5550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.9893"
                                 y3="3.9932"
                                 z3="-2.2541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.5000"
                                 y3="1.3194"
                                 z3="-1.6725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.6775"
                                 y3="-0.8418"
                                 z3="1.6013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.8611"
                                 y3="-1.7299"
                                 z3="2.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.7828"
                                 y3="-1.6513"
                                 z3="-0.4426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.0913"
                                 y3="-3.2774"
                                 z3="0.2053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.9184"
                                 y3="-3.0730"
                                 z3="-1.1143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.9988"
                                 y3="-5.1071"
                                 z3="-1.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.0071"
                                 y3="-3.8927"
                                 z3="-0.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.7401"
                                 y3="-3.5924"
                                 z3="-2.0735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.1851"
                                 y3="0.1075"
                                 z3="-2.7096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.4829"
                                 y3="-0.3132"
                                 z3="-3.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.4939"
                                 y3="-1.3268"
                                 z3="-1.9196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.3286"
                                 y3="-0.3498"
                                 z3="2.9202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.1022"
                                 y3="0.5632"
                                 z3="1.5832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.8236"
                                 y3="-0.9513"
                                 z3="2.1703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2330100 0.1134532 0.0892692</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-14.01431 -9.96688 -9.96245 -9.95410 -9.95241 -9.95199 -9.94207 -9.94184 -9.94097 -9.93634 -9.93558 -9.91712 -9.91667 -9.91370 -9.91034 -9.90756 -9.90719 -9.90208 -9.90142 -9.89680 -9.89056 -9.88788 -9.87756 -1.00267 -0.98556 -0.97718 -0.96543 -0.92636 -0.80650 -0.79745 -0.77750 -0.74214 -0.70825 -0.69934 -0.69207 -0.68971 -0.66719 -0.65899 -0.63910 -0.63716 -0.62332 -0.61383 -0.57888 -0.56443 -0.55717 -0.54712 -0.53237 -0.52038 -0.50564 -0.48609 -0.47256 -0.46681 -0.45720 -0.44955 -0.44136 -0.43531 -0.42534 -0.42377 -0.41933 -0.41230 -0.41041 -0.40896 -0.40249 -0.39811 -0.39442 -0.38754 -0.38540 -0.38239 -0.37552 -0.37002 -0.36870 -0.35884 -0.35553 -0.34723 -0.34514 -0.34114 -0.33373 -0.32948 -0.32544 -0.31023 -0.30038 -0.29662 -0.29527 -0.29418 -0.28722 -0.28490 -0.28150 -0.25326 -0.23608 -0.22652 -0.22339 -0.22124 -0.21678 -0.20989 -0.19609 -0.19467 -0.18205</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.07500 -0.04463 -0.03806 -0.03407 -0.01739 0.02070 0.03910 0.05423 0.07212 0.07892 0.08587 0.08589 0.08879 0.09869 0.10349 0.10552 0.11247 0.11527 0.11850 0.12089 0.12146 0.13026 0.13862 0.13981 0.14809 0.15499 0.15691 0.16031 0.16105 0.16372 0.16770 0.16835 0.17234 0.17371 0.17560 0.17842 0.18019 0.18431 0.18502 0.18853 0.19073 0.19619 0.20153 0.20400 0.20743 0.21021 0.22031 0.22490 0.22522 0.22868 0.23148 0.23406 0.23704 0.24220 0.24494 0.24764 0.25433 0.25806 0.25953 0.26154 0.26590 0.27229 0.27443 0.28267 0.29333 0.29773 0.30472 0.30990 0.31652 0.32565 0.33095 0.33380 0.33779 0.33897 0.34626 0.34893 0.35156 0.35448 0.35804 0.36969 0.37246 0.38072 0.38286 0.38725 0.39034 0.40253 0.40833 0.41080 0.41502 0.41727 0.42540 0.42707 0.43063 0.43298 0.44259 0.45245 0.45880 0.46515 0.46746 0.47194 0.47820 0.48203 0.49142 0.50018 0.50297 0.51494 0.52556 0.52950 0.54363 0.54618 0.55721 0.56403 0.57595 0.58604 0.58932 0.59673 0.60653 0.60952 0.61371 0.62093 0.63390 0.64153 0.64967 0.66294 0.66986 0.67720 0.68596 0.69093 0.69858 0.72457 0.75140 0.75911 0.77441 0.77682 0.78527 0.79147 0.81118 0.81808 0.82783 0.84688 0.85159 0.85910 0.88051 0.88768 0.89079 0.89956 0.90574 0.91198 0.92171 0.92794 0.93540 0.95160 0.96735 0.97927 0.98806 1.00111 1.00269 1.01876 1.02988 1.03723 1.05051 1.05303 1.05760 1.06666 1.07013 1.07966 1.08229 1.08846 1.09397 1.09780 1.10160 1.10393 1.11498 1.11880 1.12701 1.14236 1.15066 1.16000 1.16212 1.17159 1.17805 1.18687 1.19678 1.20677 1.21103 1.22336 1.24872 1.26400 1.29501 1.30494 1.34073 1.37565 1.39497 1.45004 1.46814 1.49235 1.50356 1.50945 1.73312 1.75116 1.78622 1.83331 22.29376 22.41287 22.50896 22.52197 22.52774 22.52894 22.53606 22.55686 22.57767 22.58330 22.60600 22.62969 22.65911 22.66521 22.67260 22.71007 22.72014 22.73514 22.74161 22.75257 22.82059 22.84110 31.52175 31.56640 41.56268 41.56596 41.57708 41.58887</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4452 -1.9509 0.1738</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4342</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.6853 -166.5892 -159.0175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4230 5.5350 15.2802</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4121 -9.4919 -1.9202 -10.4230 5.5350 15.2802</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.0810 -40.2725 0.0233 -20.9410 7.5178 -16.1292 57.6481 -19.5140 -14.1071 -14.8115</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9190.7521 -4500.3351 -1453.9750 151.8503 168.7319 -11.1539 87.0631 -16.8528 -37.1797 -2522.3961 -1736.6099 -1018.0716 84.5319 57.5580 -16.8099</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-2.129417"
                                 z3="0.526136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.422551"
                                 y3="-3.485974"
                                 z3="-0.478031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.949974"
                                 y3="0.676179"
                                 z3="-1.145495">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.234998"
                                 y3="-1.298539"
                                 z3="0.998521">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.988371"
                                 y3="2.755462"
                                 z3="-1.342867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 y3="2.107345"
                                 z3="-0.824841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                           </atom>
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                              </property>
                           </atom>
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                                 z3="-0.145891">
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                                 x3="-2.136151"
                                 y3="2.867965"
                                 z3="-0.704973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
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                                 y3="-0.091079"
                                 z3="0.52442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.072317"
                                 y3="0.84815"
                                 z3="-0.365278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.204655"
                                 y3="-1.321024"
                                 z3="-0.436556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.706703"
                                 y3="4.192646"
                                 z3="2.117395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.55643"
                                 y3="-1.46918"
                                 z3="0.231788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.361506"
                                 y3="-2.099626"
                                 z3="-0.248072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.251302"
                                 y3="3.624161"
                                 z3="-1.385383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.401276"
                                 y3="0.251083"
                                 z3="-0.045827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.559329"
                                 y3="0.696834"
                                 z3="-0.737825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.55487"
                                 y3="-0.728629"
                                 z3="0.975527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.832476"
                                 y3="0.19226"
                                 z3="-0.420425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.832575"
                                 y3="-1.219279"
                                 z3="1.312241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.981976"
                                 y3="-0.756795"
                                 z3="0.635345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.279766"
                                 y3="-3.138214"
                                 z3="-0.419382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-1.196264"
                                 y3="-4.149093"
                                 z3="-0.933365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="5.627512"
                                 y3="-0.348199"
                                 z3="-1.972981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.228055"
                                 y3="-0.308209"
                                 z3="1.48276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.451936"
                                 y3="2.449364"
                                 z3="0.939224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.443034"
                                 y3="2.497914"
                                 z3="1.611003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.769746"
                                 y3="2.094637"
                                 z3="2.720829">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-4.449132"
                                 y3="0.357924"
                                 z3="0.90084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.291772"
                                 y3="-1.78384"
                                 z3="-0.821331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.413297"
                                 y3="4.810865"
                                 z3="1.249088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.762448"
                                 y3="4.420474"
                                 z3="2.36068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.087392"
                                 y3="4.509341"
                                 z3="2.975895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.561288"
                                 y3="4.49888"
                                 z3="-0.780569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.14429"
                                 y3="2.979254"
                                 z3="-1.499952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.928359"
                                 y3="3.972418"
                                 z3="-2.378812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.459888"
                                 y3="1.442677"
                                 z3="-1.531299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.679478"
                                 y3="-1.074218"
                                 z3="1.534325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.968074"
                                 y3="-1.947608"
                                 z3="2.118309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.396011"
                                 y3="-2.696771"
                                 z3="-1.427614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.266255"
                                 y3="-3.408411"
                                 z3="-0.013026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.6191"
                                 y3="-4.016884"
                                 z3="-0.470209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.462375"
                                 y3="-5.212715"
                                 z3="-1.021099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.378746"
                                 y3="-4.027116"
                                 z3="-0.197255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.871149"
                                 y3="-3.762197"
                                 z3="-1.918267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.475945"
                                 y3="0.170151"
                                 z3="-2.445233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.936954"
                                 y3="-0.724558"
                                 z3="-2.751589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.985088"
                                 y3="-1.18922"
                                 z3="-1.350796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.876223"
                                 y3="0.143463"
                                 z3="2.42942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.398356"
                                 y3="0.482571"
                                 z3="0.730916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.149538"
                                 y3="-0.88316"
                                 z3="1.660618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2276183 0.1070167 0.0829212</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= 318 318 318 318 318 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="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= 24310 NPrTT= 123922 LenC2= 19891 LenP2D= 60058.</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= 332 RedAO= T EigKep= 2.79D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 317 317 317 317 317 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">-1262.14993164739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.28793059164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137998944256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.50914185454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221211262900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.50938671137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244856826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.54613160173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036744890362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55956308154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013431479807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55990689850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343816962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997884355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071945047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55998886451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010020962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997176810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017096407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997136241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997242780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001065388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997264218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997271624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997272251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997272290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997272298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.55997272294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1262.55997272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.258481936724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.251241917470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.077238131994e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1546673111.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353978 IEndB=      353978 NGot=  2818572288 MDV=  1290362030</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1290362030 LenY=  1290251365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.68601799e-01 -7.67557992e-01 6.83783104e-02</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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009765833 -0.020286484 0.030637913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026153110 -0.025014336 0.005196040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027952975 0.028090708 0.002622999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022601941 -0.032135858 -0.009933090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016433258 0.003820864 -0.009296105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006586542 0.024087440 -0.011512135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002185948 -0.001893884 0.001692895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010943139 0.005355917 0.002857612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006951769 0.000655030 0.008895418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013197431 0.008764214 -0.004030704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025263967 0.008494312 -0.004919145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001588531 0.004573638 -0.001869474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006786309 -0.027624898 0.011025013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370918 0.013091257 0.001181502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002034395 0.007658921 0.004677450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006953845 0.014558670 0.001668604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028306341 0.002257857 -0.011838729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008591334 -0.003409983 -0.000683303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032026485 0.012212318 -0.013880467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010037952 0.003015334 -0.008594073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097179 -0.013202469 0.017929152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017648151 0.001972596 -0.005037195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006513278 -0.002859769 0.007883102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010609553 -0.000246363 0.010236351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010726497 -0.004386824 -0.010758683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006902379 -0.019028817 -0.006426131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005888552 -0.009519511 -0.010988397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010221925 0.009163934 0.008749521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111148 0.001088538 0.002207232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005814303 -0.003071622 -0.003334984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002913415 -0.005015022 0.004493114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004748450 -0.000028737 0.002457486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002748704 -0.003202248 -0.000397173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631525 0.003583607 -0.005651804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007470001 0.002780793 0.001044361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002834498 0.003995260 0.004973378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420541 0.005104641 0.004729074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009440686 -0.002858728 -0.000862470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001456370 0.001236913 -0.004555913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002534602 0.003615508 -0.002562112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007068162 -0.000055974 -0.000765532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948823 -0.003545982 0.004154601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004520667 0.008071393 -0.004603714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047512 -0.003269240 0.004231336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667118 -0.002798714 -0.008614658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515869 -0.004613642 0.001282893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007563792 0.004895375 0.001412470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004894846 0.006026518 -0.005343982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004095179 0.004036197 -0.000427983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006661095 -0.002169347 -0.007239312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049704 -0.009160074 0.001125353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004160279 0.002962029 0.008819707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447567 0.008723292 -0.001336392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003700073 -0.004494548 -0.000720917</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032135858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010072488</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">-1262.59709921767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59712314305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023925384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727807338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154930330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727720793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000865453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727891364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001705717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727883178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727911929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727912412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727912438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727912444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59727912452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-1262.59727912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.256466429417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.147114381824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.026637132533e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1546673111.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      353978 IEndB=      353978 NGot=  2818572288 MDV=  1290362030</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1290362030 LenY=  1290251365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-18.803850 -18.787401 -18.781633 -18.777338 -14.017462 -14.015974 -9.973508 -9.970465 -9.960345 -9.959483 -9.957467 -9.946980 -9.944467 -9.940297 -9.938820 -9.938462 -9.922938 -9.921682 -9.917735 -9.915820 -9.913917 -9.907424 -9.906893 -9.906541 -9.900091 -9.893079 -9.892997 -9.880889 -0.981469 -0.961959 -0.957145 -0.941636 -0.913275 -0.794810 -0.786322 -0.765860 -0.730455 -0.700540 -0.688527 -0.685401 -0.680177 -0.659960 -0.653903 -0.629369 -0.629155 -0.616126 -0.610231 -0.578605 -0.558022 -0.551759 -0.543067 -0.527669 -0.514880 -0.496785 -0.475964 -0.463718 -0.456242 -0.449389 -0.440299 -0.433547 -0.423874 -0.420088 -0.415862 -0.408533 -0.406343 -0.402323 -0.401311 -0.398052 -0.392325 -0.381338 -0.380303 -0.378358 -0.377273 -0.373821 -0.368527 -0.366155 -0.354635 -0.352667 -0.344558 -0.340528 -0.337782 -0.329678 -0.325901 -0.319784 -0.306368 -0.303662 -0.296488 -0.293262 -0.292149 -0.289940 -0.286760 -0.279275 -0.257958 -0.252483 -0.245566 -0.234236 -0.221348 -0.212139 -0.206764 -0.191722 -0.189801 -0.176363 -0.079239 -0.045554 -0.040709 -0.034752 -0.020692 0.014905 0.024183 0.036204 0.053915 0.057957 0.076354 0.083332 0.086591 0.093235 0.099822 0.103777 0.105310 0.110007 0.115429 0.123435 0.125375 0.132327 0.134024 0.140425 0.146473 0.148938 0.152160 0.154867 0.157803 0.159755 0.160609 0.165142 0.166750 0.168579 0.172709 0.174806 0.177817 0.179449 0.182989 0.184788 0.185753 0.188090 0.193878 0.194799 0.197974 0.205539 0.211499 0.217186 0.220784 0.223465 0.227004 0.231695 0.237308 0.238197 0.243598 0.247312 0.247648 0.255338 0.257848 0.259211 0.263615 0.269778 0.274745 0.283180 0.286527 0.289951 0.298239 0.302509 0.304344 0.308193 0.312703 0.316361 0.322117 0.328254 0.328935 0.339148 0.347404 0.353059 0.355863 0.357603 0.363065 0.367892 0.374568 0.380921 0.383760 0.388255 0.395160 0.401499 0.404918 0.406401 0.412193 0.416250 0.418826 0.430225 0.434173 0.436674 0.442542 0.448267 0.451571 0.460498 0.468455 0.472064 0.473767 0.479771 0.492239 0.513525 0.516773 0.524291 0.525608 0.537485 0.540798 0.543845 0.559476 0.571070 0.576951 0.581949 0.589083 0.599448 0.608166 0.614287 0.621652 0.626881 0.634049 0.650459 0.662506 0.666495 0.672686 0.693569 0.709778 0.729324 0.739103 0.747643 0.755831 0.763168 0.777052 0.787428 0.799828 0.814100 0.822345 0.830000 0.839352 0.849453 0.862501 0.864886 0.881685 0.893408 0.899443 0.912235 0.921945 0.925765 0.932355 0.945221 0.954109 0.960206 0.970082 0.983596 0.999940 1.013396 1.023199 1.028199 1.041498 1.046492 1.054514 1.058620 1.061950 1.072821 1.078174 1.082423 1.085791 1.100139 1.104634 1.121554 1.124287 1.126322 1.133086 1.134835 1.141779 1.146671 1.149677 1.165237 1.177906 1.182014 1.193736 1.202856 1.218776 1.227412 1.238957 1.251825 1.280091 1.292259 1.340356 1.362222 1.384100 1.439086 1.447982 1.472440 1.483599 1.507067 1.724917 1.749639 1.759082 1.800970 22.282769 22.404341 22.500426 22.508720 22.514467 22.520108 22.535818 22.549441 22.573150 22.578389 22.599032 22.613906 22.642179 22.647269 22.661561 22.701337 22.709422 22.720488 22.734437 22.744417 22.792951 22.815822 31.510504 31.561152 41.551346 41.553891 41.558028 41.567367</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT15401.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:57:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                        x3="-2.762448"
                        y3="4.42047369"
                        z3="2.3606801"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.0873924"
                        y3="4.50934142"
                        z3="2.97589478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.56128785"
                        y3="4.49887983"
                        z3="-0.78056877"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.1442901"
                        y3="2.97925357"
                        z3="-1.49995184"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.92835889"
                        y3="3.97241761"
                        z3="-2.37881155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.45988832"
                        y3="1.44267667"
                        z3="-1.53129892"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.67947769"
                        y3="-1.074218"
                        z3="1.53432468"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.96807363"
                        y3="-1.94760833"
                        z3="2.11830865"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.39601146"
                        y3="-2.69677117"
                        z3="-1.42761391"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.2662553"
                        y3="-3.40841068"
                        z3="-0.01302639"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6190997"
                        y3="-4.01688421"
                        z3="-0.47020922"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.46237518"
                        y3="-5.21271471"
                        z3="-1.02109922"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.37874608"
                        y3="-4.02711625"
                        z3="-0.19725501"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.87114895"
                        y3="-3.76219701"
                        z3="-1.91826742"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.47594549"
                        y3="0.17015086"
                        z3="-2.44523292"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.93695378"
                        y3="-0.72455784"
                        z3="-2.75158915"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.98508769"
                        y3="-1.1892202"
                        z3="-1.35079583"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.87622335"
                        y3="0.14346318"
                        z3="2.42941962"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.39835588"
                        y3="0.48257123"
                        z3="0.73091571"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.14953829"
                        y3="-0.88315951"
                        z3="1.66061814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005502</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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(C22H26N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.75517"
                        y3="-2.12942"
                        z3="0.52614"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.42255"
                        y3="-3.48597"
                        z3="-0.47803"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.94997"
                        y3="0.67618"
                        z3="-1.1455"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.2350"
                        y3="-1.29854"
                        z3="0.99852"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.98837"
                        y3="2.75546"
                        z3="-1.34287"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.12226"
                        y3="2.10735"
                        z3="-0.82484"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.41247"
                        y3="2.1963"
                        z3="0.6548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36168"
                        y3="0.69686"
                        z3="0.35959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50761"
                        y3="2.68975"
                        z3="1.82427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17604"
                        y3="0.07293"
                        z3="-0.14589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13615"
                        y3="2.86797"
                        z3="-0.70497"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.52386"
                        y3="-0.09108"
                        z3="0.52442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.07232"
                        y3="0.84815"
                        z3="-0.36528"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.20466"
                        y3="-1.32102"
                        z3="-0.43656"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7067"
                        y3="4.19265"
                        z3="2.1174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.55643"
                        y3="-1.46918"
                        z3="0.23179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.36151"
                        y3="-2.09963"
                        z3="-0.24807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2513"
                        y3="3.62416"
                        z3="-1.38538"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.40128"
                        y3="0.25108"
                        z3="-0.04583"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.55933"
                        y3="0.69683"
                        z3="-0.73783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.55487"
                        y3="-0.72863"
                        z3="0.97553"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.83248"
                        y3="0.19226"
                        z3="-0.42043"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.83258"
                        y3="-1.21928"
                        z3="1.31224"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.98198"
                        y3="-0.7568"
                        z3="0.63535"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.27977"
                        y3="-3.13821"
                        z3="-0.41938"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.19626"
                        y3="-4.14909"
                        z3="-0.93337"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.62751"
                        y3="-0.3482"
                        z3="-1.97298"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.22806"
                        y3="-0.30821"
                        z3="1.48276"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.45194"
                        y3="2.44936"
                        z3="0.93922"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.44303"
                        y3="2.49791"
                        z3="1.6110"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.76975"
                        y3="2.09464"
                        z3="2.72083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.44913"
                        y3="0.35792"
                        z3="0.90084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.29177"
                        y3="-1.78384"
                        z3="-0.82133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.4133"
                        y3="4.81087"
                        z3="1.24909"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76245"
                        y3="4.42047"
                        z3="2.36068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.08739"
                        y3="4.50934"
                        z3="2.9759"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.56129"
                        y3="4.49888"
                        z3="-0.78057"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.14429"
                        y3="2.97925"
                        z3="-1.49995"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.92836"
                        y3="3.97242"
                        z3="-2.37881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.45989"
                        y3="1.44268"
                        z3="-1.5313"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.67948"
                        y3="-1.07422"
                        z3="1.53433"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.96807"
                        y3="-1.94761"
                        z3="2.11831"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.39601"
                        y3="-2.69677"
                        z3="-1.42761"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.26626"
                        y3="-3.40841"
                        z3="-0.01303"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6191"
                        y3="-4.01688"
                        z3="-0.47021"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.46238"
                        y3="-5.21272"
                        z3="-1.0211"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.37875"
                        y3="-4.02712"
                        z3="-0.19726"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.87115"
                        y3="-3.7622"
                        z3="-1.91827"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.47595"
                        y3="0.17015"
                        z3="-2.44523"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.93695"
                        y3="-0.72456"
                        z3="-2.75159"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.98509"
                        y3="-1.18922"
                        z3="-1.3508"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.87622"
                        y3="0.14346"
                        z3="2.42942"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.39836"
                        y3="0.48257"
                        z3="0.73092"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.14954"
                        y3="-0.88316"
                        z3="1.66062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</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/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-9323.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=000005502-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005502</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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000157 0.000043 0.104103 0.022232</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.368811e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2601.4135105500</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">C22H26N2O4</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="-4.74279"
                                 y3="-2.067987"
                                 z3="0.685456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.424235"
                                 y3="-3.51252"
                                 z3="-0.224124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.981044"
                                 y3="0.528458"
                                 z3="-1.201622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.255179"
                                 y3="-1.290731"
                                 z3="1.077184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.940212"
                                 y3="2.63892"
                                 z3="-1.534772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.166313"
                                 y3="2.019943"
                                 z3="-0.97409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.363692"
                                 y3="2.235765"
                                 z3="0.500559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.326209"
                                 y3="0.71872"
                                 z3="0.312937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.451669"
                                 y3="2.803608"
                                 z3="1.630035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.147152"
                                 y3="0.050254"
                                 z3="-0.149158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.085334"
                                 y3="2.806396"
                                 z3="-0.904206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.494491"
                                 y3="-0.045529"
                                 z3="0.535888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.107059"
                                 y3="0.797189"
                                 z3="-0.425796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.188181"
                                 y3="-1.360582"
                                 z3="-0.339613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.637423"
                                 y3="4.325223"
                                 z3="1.81563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.53935"
                                 y3="-1.440659"
                                 z3="0.342348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.351001"
                                 y3="-2.113875"
                                 z3="-0.093744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.195907"
                                 y3="3.521635"
                                 z3="-1.634557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.431815"
                                 y3="0.213111"
                                 z3="-0.067265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.591733"
                                 y3="0.598503"
                                 z3="-0.791631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.579895"
                                 y3="-0.692562"
                                 z3="1.021045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.861447"
                                 y3="0.107009"
                                 z3="-0.441629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.854334"
                                 y3="-1.16883"
                                 z3="1.389309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.00578"
                                 y3="-0.765598"
                                 z3="0.678831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.278279"
                                 y3="-3.137121"
                                 z3="-0.184649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.204732"
                                 y3="-4.216844"
                                 z3="-0.633486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.647822"
                                 y3="-0.558048"
                                 z3="-1.955314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.257746"
                                 y3="-0.276898"
                                 z3="1.487554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.400252"
                                 y3="2.517318"
                                 z3="0.768314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.389297"
                                 y3="2.58799"
                                 z3="1.428836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.716416"
                                 y3="2.27619"
                                 z3="2.567276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.414991"
                                 y3="0.43704"
                                 z3="0.881198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.280212"
                                 y3="-1.857418"
                                 z3="-0.692247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.34114"
                                 y3="4.877438"
                                 z3="0.904853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.690585"
                                 y3="4.578807"
                                 z3="2.044182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.013236"
                                 y3="4.69703"
                                 z3="2.648105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.496983"
                                 y3="4.43986"
                                 z3="-1.093039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.094552"
                                 y3="2.877836"
                                 z3="-1.701036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.872673"
                                 y3="3.795412"
                                 z3="-2.650943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.496447"
                                 y3="1.286696"
                                 z3="-1.636072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.703115"
                                 y3="-0.989957"
                                 z3="1.604835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.985856"
                                 y3="-1.838964"
                                 z3="2.244991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.393476"
                                 y3="-2.76771"
                                 z3="-1.221558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.265922"
                                 y3="-3.36924"
                                 z3="0.241936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.625116"
                                 y3="-4.022778"
                                 z3="-0.174018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.479953"
                                 y3="-5.281707"
                                 z3="-0.644604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.384294"
                                 y3="-4.049668"
                                 z3="0.090397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.878981"
                                 y3="-3.903938"
                                 z3="-1.644127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.499316"
                                 y3="-0.081938"
                                 z3="-2.465045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.952101"
                                 y3="-0.983062"
                                 z3="-2.703702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.999988"
                                 y3="-1.355587"
                                 z3="-1.275459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.912187"
                                 y3="0.244101"
                                 z3="2.400302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.432677"
                                 y3="0.456786"
                                 z3="0.680886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.174855"
                                 y3="-0.845539"
                                 z3="1.704099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2276183 0.1070167 0.0829212</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= 24310 NPrTT= 123922 LenC2= 19891 LenP2D= 60058.</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= 332 RedAO= T EigKep= 2.79D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 317 317 317 317 317 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">-1262.22146977722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.33681443306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115344655841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.53429026683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197475833768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.02145889220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.512831374625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.53782044208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516361549875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59663065310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058810211017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59703905167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408398576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59711133080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072279126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59712448708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013156278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723101789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106530812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59722727136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003746528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723225931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004987945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723210973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000149571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723235647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723237880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723237995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723238012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1262.59723238011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1262.59723238</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.256466699211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.147114618746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.026637176605e+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">Keep J ints in memory in canonical form, NReq=1546673663.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      354530 IEndB=      354530 NGot=  2818572288 MDV=  1290361478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1290361478 LenY=  1290250813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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= 2818571412 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="9">Keep J ints in memory in canonical form, NReq=1546335079.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="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= 2.35D-14 1.00D-09 XBig12= 8.50D+02 1.51D+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= 2.35D-14 1.00D-09 XBig12= 3.05D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 8.82D-01 5.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 4.56D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 7.23D-08 2.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 7.33D-12 1.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.44D-15 3.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 763 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 299.56 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">398.864 -15.996 301.542 -0.548 -18.797 198.276</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">690.189 -29.709 584.053 -30.182 -100.168 378.229</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">PT6591.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T04:11:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.80385 -18.78740 -18.78162 -18.77734 -14.01746 -14.01597 -9.97351 -9.97047 -9.96034 -9.95948 -9.95746 -9.94697 -9.94447 -9.94030 -9.93882 -9.93846 -9.92294 -9.92169 -9.91773 -9.91581 -9.91392 -9.90743 -9.90689 -9.90654 -9.90009 -9.89308 -9.89300 -9.88089 -0.98147 -0.96196 -0.95714 -0.94164 -0.91327 -0.79481 -0.78632 -0.76586 -0.73046 -0.70054 -0.68853 -0.68540 -0.68018 -0.65996 -0.65390 -0.62937 -0.62915 -0.61613 -0.61023 -0.57860 -0.55802 -0.55176 -0.54307 -0.52767 -0.51488 -0.49678 -0.47596 -0.46372 -0.45624 -0.44939 -0.44030 -0.43354 -0.42387 -0.42009 -0.41586 -0.40853 -0.40634 -0.40232 -0.40131 -0.39805 -0.39233 -0.38134 -0.38030 -0.37836 -0.37727 -0.37382 -0.36853 -0.36615 -0.35463 -0.35267 -0.34456 -0.34053 -0.33778 -0.32968 -0.32590 -0.31978 -0.30637 -0.30366 -0.29649 -0.29326 -0.29215 -0.28994 -0.28676 -0.27928 -0.25796 -0.25248 -0.24556 -0.23424 -0.22135 -0.21214 -0.20676 -0.19172 -0.18980 -0.17636</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.07924 -0.04555 -0.04071 -0.03475 -0.02069 0.01490 0.02419 0.03621 0.05391 0.05796 0.07636 0.08334 0.08660 0.09324 0.09983 0.10378 0.10531 0.11001 0.11543 0.12344 0.12537 0.13233 0.13402 0.14043 0.14648 0.14895 0.15216 0.15487 0.15781 0.15976 0.16061 0.16515 0.16675 0.16858 0.17271 0.17481 0.17782 0.17945 0.18299 0.18479 0.18575 0.18809 0.19388 0.19480 0.19798 0.20554 0.21150 0.21719 0.22078 0.22346 0.22701 0.23170 0.23730 0.23820 0.24360 0.24732 0.24765 0.25534 0.25785 0.25922 0.26361 0.26978 0.27473 0.28318 0.28652 0.28994 0.29824 0.30252 0.30434 0.30819 0.31268 0.31635 0.32212 0.32823 0.32892 0.33914 0.34738 0.35307 0.35585 0.35760 0.36307 0.36789 0.37457 0.38092 0.38376 0.38824 0.39517 0.40151 0.40492 0.40642 0.41219 0.41625 0.41884 0.43025 0.43419 0.43670 0.44256 0.44830 0.45159 0.46050 0.46846 0.47209 0.47377 0.47977 0.49227 0.51360 0.51678 0.52433 0.52560 0.53752 0.54080 0.54390 0.55947 0.57108 0.57696 0.58197 0.58909 0.59944 0.60818 0.61428 0.62166 0.62688 0.63404 0.65045 0.66253 0.66650 0.67269 0.69357 0.70979 0.72931 0.73912 0.74764 0.75585 0.76318 0.77706 0.78746 0.79984 0.81409 0.82234 0.83001 0.83936 0.84945 0.86251 0.86487 0.88167 0.89340 0.89943 0.91223 0.92195 0.92577 0.93235 0.94524 0.95411 0.96019 0.97007 0.98360 0.99993 1.01340 1.02318 1.02819 1.04151 1.04649 1.05451 1.05861 1.06194 1.07281 1.07817 1.08242 1.08580 1.10014 1.10464 1.12155 1.12428 1.12632 1.13308 1.13483 1.14178 1.14665 1.14966 1.16523 1.17791 1.18201 1.19374 1.20285 1.21876 1.22741 1.23894 1.25181 1.28011 1.29222 1.34036 1.36221 1.38409 1.43907 1.44800 1.47245 1.48360 1.50706 1.72491 1.74963 1.75909 1.80097 22.28277 22.40434 22.50043 22.50872 22.51447 22.52011 22.53582 22.54944 22.57315 22.57839 22.59903 22.61390 22.64218 22.64727 22.66157 22.70134 22.70942 22.72049 22.73444 22.74442 22.79296 22.81582 31.51051 31.56116 41.55135 41.55389 41.55803 41.56737</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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.281977 -0.283573 -0.302190 -0.297128 -0.065154 -0.104785 -0.369449 0.486517 -0.393635 0.258296 0.123318 -0.638414 -0.115011 -0.528842 -0.701898 0.201232 0.209095 -0.798209 0.388402 -0.544439 -0.397234 0.220295 -0.355166 0.171755 -0.514141 -0.537901 -0.529791 -0.529957 0.212155 0.254123 0.213958 0.265727 0.279491 0.232143 0.201948 0.223233 0.234480 0.230664 0.255883 0.297237 0.260455 0.249704 0.213421 0.230220 0.260352 0.243943 0.231862 0.226571 0.231061 0.222113 0.248372 0.223987 0.258876 0.228005</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.281977 -0.283573 -0.302190 -0.297128 -0.065154 -0.104785 -0.157294 0.486517 0.074445 0.258296 0.123318 -0.372687 -0.115011 -0.249351 -0.044573 0.201232 0.209095 -0.077182 0.388402 -0.247202 -0.136779 0.220295 -0.105461 0.171755 0.189852 0.164474 0.171755 0.180911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.12891162e-01 -1.31237301e+00 6.82117481e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.98864316e+02 -1.59958418e+01 3.01541913e+02 -5.47813356e-01 -1.87973144e+01 1.98276144e+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">-6.2331 -0.0002 0.0004 0.0006 0.8225 3.7776 24.5104 33.4819 36.6546</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">24.5071 33.4413 36.6298 48.3216 52.6596 55.1049 74.2112 75.1404 103.2555 105.0872 114.6073 123.0648 139.6427 145.8860 154.6760 163.8288 165.0069 172.9648 184.0649 198.0963 202.9802 207.3904 221.8413 242.5745 249.8497 256.0464 264.4296 272.6773 285.6552 314.8445 330.7437 350.2998 358.1696 372.5619 386.8350 424.8383 438.1616 456.3605 474.5053 482.7086 499.0392 506.4482 540.0525 560.7098 578.1371 610.9619 623.7642 639.7291 668.6889 690.4782 704.1427 718.5871 722.7714 741.5008 746.8214 754.6570 809.3448 815.6080 839.1981 853.0108 873.4228 875.5248 894.6685 915.6020 923.8116 933.1156 943.9378 955.3713 962.3603 984.2277 994.7616 1029.2863 1037.3663 1053.5507 1081.5049 1093.4287 1098.0047 1110.7214 1112.3752 1112.9420 1115.1544 1123.5227 1138.9955 1150.5251 1154.4352 1155.6446 1161.3792 1177.8845 1184.8266 1200.5688 1217.3286 1245.9910 1252.3250 1256.2300 1269.2681 1284.6847 1317.1343 1327.9629 1344.3458 1357.5516 1364.4911 1384.5847 1387.7968 1392.6356 1397.1202 1423.8059 1431.2472 1435.6420 1442.0193 1450.5308 1454.4613 1457.1821 1458.2120 1459.3562 1460.5664 1466.5968 1471.2308 1473.6657 1476.9061 1477.4134 1477.7512 1481.5713 1484.3639 1487.6663 1499.3519 1551.4280 1560.8057 1573.8926 1606.1101 1608.3033 2965.0942 2968.6159 2969.1804 2973.2907 2975.8014 2981.9563 2996.3168 2999.1191 3042.4372 3055.5021 3055.9961 3063.0433 3074.5902 3077.1836 3086.4753 3093.5748 3113.2761 3119.2639 3123.2294 3126.1635 3133.5808 3143.3238 3146.6996 3162.1112 3164.8421 3173.4495</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">4.2248 3.2830 4.1824 3.3035 2.4332 3.3853 3.2105 2.8148 2.9381 3.2557 2.9767 3.0661 2.1401 2.4334 2.1037 1.9677 1.1114 1.5989 1.2798 2.1992 2.8132 2.3607 2.7048 2.4607 3.1134 2.1889 4.5227 2.8653 3.2669 4.5911 3.9644 4.2559 4.0302 4.7181 4.3513 4.4262 6.2248 5.6032 4.5310 3.8734 4.2293 4.8769 6.2069 5.4182 5.3995 4.8201 5.8076 6.6243 4.9476 5.8104 6.3600 5.1190 4.6806 1.8501 3.5435 3.8882 3.6742 4.6326 1.5620 2.2502 2.2165 1.7086 1.6440 2.1594 2.6052 2.3960 6.2154 5.7648 1.3378 6.0853 3.1999 1.5204 1.8691 3.2543 2.6952 2.1750 2.5542 1.2379 1.2592 1.2427 1.2415 2.5539 1.7138 1.3712 1.3301 1.4496 1.5811 1.8873 2.6520 2.2920 2.4484 1.8241 1.3525 1.4593 4.2403 1.5565 2.6487 1.6749 1.4714 6.1647 5.1143 1.4575 1.5223 2.2298 3.1404 1.1887 1.2369 1.4664 1.2912 1.0970 1.0758 1.2322 1.3983 1.0644 1.5317 1.0512 1.0811 1.1132 1.1025 1.0557 1.0624 2.5227 1.0656 1.0562 2.7783 8.5375 7.5456 5.7156 6.7357 6.7636 1.0325 1.0308 1.0382 1.0361 1.0310 1.0347 1.0753 1.0748 1.0966 1.1043 1.0968 1.1045 1.1032 1.0987 1.0991 1.0968 1.0980 1.1022 1.1033 1.1001 1.1053 1.0875 1.0912 1.0908 1.0951 1.0923</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0015 0.0022 0.0033 0.0045 0.0040 0.0061 0.0104 0.0094 0.0185 0.0212 0.0230 0.0274 0.0246 0.0305 0.0297 0.0311 0.0178 0.0282 0.0255 0.0508 0.0683 0.0598 0.0784 0.0853 0.1145 0.0846 0.1863 0.1255 0.1571 0.2681 0.2555 0.3077 0.3046 0.3858 0.3836 0.4707 0.7041 0.6875 0.6011 0.5318 0.6206 0.7370 1.0666 1.0037 1.0633 1.0601 1.3313 1.5973 1.3034 1.6321 1.8579 1.5574 1.4406 0.5993 1.1644 1.3047 1.4180 1.8157 0.6481 0.9647 0.9962 0.7716 0.7753 1.0666 1.3100 1.2292 3.2629 3.1001 0.7300 3.4732 1.8656 0.9490 1.1851 2.1282 1.8574 1.5321 1.8143 0.8998 0.9180 0.9069 0.9096 1.8994 1.3099 1.0694 1.0444 1.1406 1.2565 1.5428 2.1935 1.9464 2.1378 1.6685 1.2497 1.3568 4.0249 1.5135 2.7074 1.7403 1.5668 6.6938 5.6102 1.6463 1.7274 2.5479 3.6116 1.4198 1.4928 1.7808 1.5819 1.3599 1.3409 1.5415 1.7518 1.3356 1.9251 1.3322 1.3787 1.4244 1.4169 1.3577 1.3669 3.2626 1.3833 1.3773 3.6799 12.1072 10.8304 8.3419 10.2372 10.3078 5.3485 5.3523 5.3925 5.3968 5.3794 5.4207 5.6881 5.6960 5.9803 6.0742 6.0349 6.1053 6.1444 6.1297 6.1692 6.1844 6.2705 6.3182 6.3411 6.3343 6.3948 6.3306 6.3657 6.4261 6.4627 6.4809</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.1853 2.5799 0.0673 2.7463 2.2425 1.4119 2.4526 1.6488 7.2308 2.6240 1.3030 7.7895 2.8935 3.3450 1.6243 3.5681 0.2383 0.5148 0.4634 0.9112 2.0528 4.6978 2.9831 3.1595 4.6675 2.8566 10.9484 0.1119 3.5106 13.5625 2.9460 2.2461 0.3904 3.0692 5.6116 1.8367 2.7566 3.7451 5.5501 7.2049 2.6471 6.0328 22.2291 4.3322 3.5723 5.2816 10.8251 22.1822 12.9075 1.7657 2.2539 14.8570 21.0332 3.6466 8.6728 3.1679 33.3917 17.3343 32.7329 17.1632 7.1796 15.1211 15.8812 13.4013 28.2160 36.4125 59.8286 46.3170 2.1817 63.3285 48.9426 1.9934 5.0349 3.2450 50.9293 30.4046 54.2235 11.1929 0.0723 24.1896 2.7594 61.6503 0.7532 1.2613 6.8176 6.2941 10.5274 20.6993 49.8295 12.2222 112.2987 103.1763 7.9136 31.0639 203.6575 58.5835 175.7813 21.3067 4.5459 49.0447 17.2826 23.3732 12.1399 9.1078 38.0044 1.4142 0.9700 21.3455 18.6280 20.0232 22.2215 22.9947 22.8408 8.8134 5.1882 16.8372 3.5002 91.8266 13.9887 33.6871 7.9956 113.2423 14.6992 33.7974 128.1121 49.0590 17.9258 25.4539 18.3252 28.4123 44.7643 85.7766 19.3156 42.7408 93.0086 93.6811 26.5693 22.1604 17.8269 36.3898 8.3659 29.3665 24.2111 36.3673 36.4439 39.5310 11.8115 27.4646 26.3316 24.7804 15.4069 8.4304 4.5275 3.3196 7.3564 1.5784</array>
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                  <atom elementType="H"
                        id="a40"
                        x3="2.459888"
                        y3="1.442677"
                        z3="-1.531299"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.679478"
                        y3="-1.074218"
                        z3="1.534325"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.968074"
                        y3="-1.947608"
                        z3="2.118309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.396011"
                        y3="-2.696771"
                        z3="-1.427614"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.266255"
                        y3="-3.408411"
                        z3="-0.013026"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6191"
                        y3="-4.016884"
                        z3="-0.470209"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.462375"
                        y3="-5.212715"
                        z3="-1.021099"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.378746"
                        y3="-4.027116"
                        z3="-0.197255"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.871149"
                        y3="-3.762197"
                        z3="-1.918267"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.475945"
                        y3="0.170151"
                        z3="-2.445233"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.936954"
                        y3="-0.724558"
                        z3="-2.751589"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.985088"
                        y3="-1.18922"
                        z3="-1.350796"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.876223"
                        y3="0.143463"
                        z3="2.42942"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.398356"
                        y3="0.482571"
                        z3="0.730916"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.149538"
                        y3="-0.88316"
                        z3="1.660618"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,28,27,25,26,9,21,23,20,12,14,11,19,7,8,10,24,22,16,17,13,5,6,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:54OOOON2N2CC3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s7;s8;s6s10;s10;s9;s1s12;s2s14s16;s11;s13;s19;s19;s3s20;s21;s4s22s23;s1;s2;s3;s4;s7;s9;s9;s12;s14;s15;s15;s15;s18;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
