<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060685</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jun-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="7.9352"
                        y3="-1.5566"
                        z3="-0.6061"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1343"
                        y3="0.6432"
                        z3="-1.5486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2141"
                        y3="1.9319"
                        z3="2.8598"/>
                  <atom elementType="O" id="a4" x3="1.5418" y3="0.3088" z3="1.0408"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8434"
                        y3="1.4792"
                        z3="0.5981"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.5756"
                        y3="0.5200"
                        z3="1.6068"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.9400"
                        y3="0.4617"
                        z3="-0.3894"/>
                  <atom elementType="N" id="a8" x3="2.7400" y3="2.1929" z3="0.3918"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6849"
                        y3="-0.0038"
                        z3="0.2475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4693"
                        y3="0.7258"
                        z3="-0.3716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9542"
                        y3="0.4545"
                        z3="-0.4812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5436"
                        y3="-1.5278"
                        z3="0.3146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4979"
                        y3="1.3803"
                        z3="1.8045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6010"
                        y3="0.9921"
                        z3="-0.6377"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3355"
                        y3="2.2877"
                        z3="0.3584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.6445"
                        y3="0.2104"
                        z3="-1.6544"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.8731"
                        y3="-0.7735"
                        z3="0.4037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0616"
                        y3="1.6722"
                        z3="0.6120"/>
                  <atom elementType="C"
                        id="a19"
                        x3="8.0335"
                        y3="-0.3543"
                        z3="-1.3703"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.2805"
                        y3="-1.3140"
                        z3="0.6397"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.1621"
                        y3="0.0950"
                        z3="-1.8128"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5226"
                        y3="-2.2918"
                        z3="0.9502"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9011"
                        y3="1.2303"
                        z3="0.1879"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.4363"
                        y3="-2.1518"
                        z3="-0.2603"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.5775"
                        y3="1.4644"
                        z3="0.6255"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.3167"
                        y3="0.5115"
                        z3="-2.4756"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.3942"
                        y3="-3.6793"
                        z3="1.0112"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.0556"
                        y3="1.6465"
                        z3="-0.4750"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.3081"
                        y3="-3.5395"
                        z3="-0.1993"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.2634"
                        y3="1.2872"
                        z3="-1.8067"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.2870"
                        y3="-4.3032"
                        z3="0.4363"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2157"
                        y3="0.2716"
                        z3="2.3556"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.6387"
                        y3="1.7502"
                        z3="-1.4320"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9148"
                        y3="0.2124"
                        z3="-0.9940"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.3452"
                        y3="2.6251"
                        z3="-0.6830"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3285"
                        y3="3.1499"
                        z3="1.0330"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.0782"
                        y3="-0.5017"
                        z3="-2.2689"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.7526"
                        y3="1.1407"
                        z3="-2.2236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4141"
                        y3="-0.6026"
                        z3="1.3819"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2783"
                        y3="-1.5322"
                        z3="-0.1218"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.0101"
                        y3="0.9895"
                        z3="1.4651"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.6981"
                        y3="2.5176"
                        z3="0.8966"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.5360"
                        y3="-0.5987"
                        z3="-2.3117"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.6628"
                        y3="0.3683"
                        z3="-0.8365"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.8837"
                        y3="-0.6240"
                        z3="1.2424"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.2290"
                        y3="-2.2657"
                        z3="1.1784"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.4408"
                        y3="-0.5139"
                        z3="-2.3508"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.3909"
                        y3="-1.8230"
                        z3="1.4054"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.7809"
                        y3="1.5322"
                        z3="1.2233"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.6409"
                        y3="-1.6067"
                        z3="-0.7547"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.6608"
                        y3="3.1450"
                        z3="0.0459"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.4793"
                        y3="0.2305"
                        z3="-3.5120"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.1560"
                        y3="-4.2740"
                        z3="1.5067"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.7933"
                        y3="2.2504"
                        z3="0.0454"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.4447"
                        y3="-4.0259"
                        z3="-0.6441"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.1626"
                        y3="1.6112"
                        z3="-2.3226"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.1867"
                        y3="-5.3835"
                        z3="0.4845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 23 H 26 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2704999999997</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/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/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-28078.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=000060685.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000060685</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 28 29 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">19 20 10 13 25 10 13 15 9 13 32 14 16 17 18 25 51 10 11 12 21 23 22 24 18 33 34 25 35 36 19 37 38 20 39 40 41 42 43 44 45 46 26 47 27 48 28 49 29 50 30 52 31 53 30 54 31 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.428 1.4281 1.2265 1.2241 1.2285 1.3783 1.3761 1.4495 1.4608 1.3931 1.0159 1.4615 1.4696 1.4694 1.4374 1.3917 1.0161 1.547 1.5337 1.532 1.3949 1.3951 1.395 1.395 1.5216 1.0987 1.0981 1.5138 1.0947 1.0948 1.5261 1.0979 1.096 1.526 1.094 1.098 1.0939 1.0958 1.0947 1.0969 1.0969 1.0948 1.3949 1.0865 1.3948 1.0867 1.3948 1.0852 1.3949 1.0836 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 1.3948 1.0862 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">19 10 10 13 9 9 13 14 14 16 18 18 25 6 6 6 10 10 11 2 2 5 9 9 21 9 9 22 3 3 5 7 7 7 18 18 33 5 5 5 25 25 35 7 7 7 19 19 37 7 7 7 20 20 39 8 8 8 14 14 41 1 1 1 16 16 43 1 1 1 17 17 45 11 11 26 12 12 27 11 11 28 12 12 29 4 4 8 21 21 30 22 22 31 23 23 30 24 24 31 26 26 28 27 27 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">20 13 15 15 13 32 32 16 17 17 25 51 51 10 11 12 11 12 12 5 9 9 21 23 23 22 24 24 5 6 6 18 33 34 33 34 34 25 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 14 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 26 47 47 27 48 48 28 49 49 29 50 50 8 15 15 30 52 52 31 53 53 30 54 54 31 55 55 28 56 56 29 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">110.816 111.1942 123.9108 124.8843 114.291 123.4368 122.2637 110.7951 110.7971 110.0401 123.5499 117.5968 118.8533 98.3071 113.3837 108.0011 108.6171 114.4693 113.2289 126.0097 124.533 109.4551 119.995 120.0029 120.0021 120.0016 120.0091 119.9893 127.817 125.4491 106.7336 110.3324 109.9876 111.7143 107.3095 111.2441 106.0703 109.5574 109.6598 109.402 109.1588 108.9557 110.0908 109.8375 110.2078 110.4378 109.4912 108.7241 108.1043 109.8295 111.7404 110.3159 107.6989 109.2017 107.9757 111.2244 107.5939 107.119 112.2267 110.6233 107.8359 110.3968 107.6875 109.4947 109.8953 111.655 107.5908 110.3694 109.5161 107.6459 111.6755 109.9144 107.5975 120.0007 121.2119 118.7864 120.0084 121.0192 118.9723 119.9868 122.4893 117.5239 119.9947 123.0696 116.931 124.9921 123.188 111.7779 119.9993 120.0057 119.995 120.0001 120.0069 119.993 120.0116 120.0242 119.9642 120.0078 120.0401 119.9519 119.9996 120.0026 119.9977 119.9997 119.9964 120.0039</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">20 20 20 19 19 19 13 13 15 15 10 10 15 15 10 10 10 13 13 13 13 13 13 32 32 32 9 9 32 32 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 25 25 25 51 51 51 18 18 51 51 6 6 11 11 12 12 6 6 10 10 12 12 6 6 10 10 11 11 9 9 23 23 9 9 21 21 9 9 24 24 9 9 22 22 7 7 7 33 33 33 34 34 34 5 5 35 35 36 36 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 11 11 47 47 12 12 48 48 11 11 49 49 12 12 50 50 21 21 52 52 22 22 53 53 23 23 54 54 24 24 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">19 19 19 20 20 20 10 10 10 10 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">16 43 44 17 45 46 2 9 2 9 3 6 3 6 25 35 36 25 35 36 10 11 12 10 11 12 3 5 3 5 18 33 34 18 33 34 19 37 38 19 37 38 20 39 40 20 39 40 14 41 42 14 41 42 4 15 4 15 2 5 2 5 2 5 21 23 21 23 21 23 22 24 22 24 22 24 26 47 26 47 28 49 28 49 27 48 27 48 29 50 29 50 8 41 42 8 41 42 8 41 42 4 8 4 8 4 8 1 43 44 1 43 44 1 43 44 1 45 46 1 45 46 1 45 46 30 52 30 52 31 53 31 53 30 54 30 54 31 55 31 55 28 56 28 56 29 57 29 57 26 56 26 56 27 57 27 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">-59.7344 -179.7118 63.583 59.7696 -63.5698 179.7288 178.1671 -1.3213 -0.6905 179.8211 -179.116 0.6674 -0.2718 179.5116 -90.928 28.8576 149.6922 90.3705 -149.8439 -29.0093 -0.9819 -115.4781 118.2002 -179.9415 65.5623 -60.7594 -179.9119 0.2981 -0.9386 179.2713 -161.2292 -43.0377 74.4724 76.3357 -165.4728 -47.9627 -179.4812 -58.7662 60.6099 -56.6064 64.1086 -176.5153 179.5253 -61.0209 59.1061 56.6516 176.1054 -63.7676 89.9994 -33.2896 -149.004 -89.9413 146.7697 31.0553 -0.0039 177.6942 179.9361 -2.3658 -178.158 1.3396 -59.9659 119.5317 67.6637 -112.8387 176.5031 -3.5294 68.3376 -111.6949 -59.9944 119.9731 66.4104 -113.6156 174.758 -5.2681 -60.0018 119.9721 179.9841 0.3665 0.0166 -179.601 -179.9759 -0.0247 -0.0084 179.9428 179.9906 -0.1538 0.0166 179.8723 -179.9851 0.8269 -0.0111 -179.1992 -179.5774 -58.9806 61.5047 60.6008 -178.8024 -58.317 -55.0092 65.5875 -173.9271 -3.0435 179.2098 -123.1356 59.1176 116.6105 -61.1362 57.944 176.5832 -64.1094 -63.2027 55.4364 174.7438 178.8909 -62.47 56.8374 -58.0264 64.0493 -176.6092 -179.923 -57.8473 61.4942 63.0654 -174.8589 -55.5174 -0.0132 -179.9168 179.6136 -0.29 -0.0186 179.9529 -179.8772 0.0943 -0.0031 179.9905 -179.9567 0.0369 0.0076 -179.8165 179.2444 -0.5797 0.0017 -179.9761 179.9053 -0.0725 0.015 179.9529 -179.9565 -0.0186 0.0065 179.9843 -179.9871 -0.0093 -0.0095 -179.9474 179.8147 -0.1232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">333</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 28441 NPrTT= 145720 LenC2= 21401 LenP2D= 63885.</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= 362 RedAO= T EigKep= 7.57D-04 NBF= 362</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 23 out of a maximum of 333</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="323">2.78235 2.78380 2.36644 2.36981 2.39328 2.63830 2.71666 2.74236 2.80655 2.61317 1.92504 2.79758 2.80993 2.81335 2.78531 2.60374 1.93046 2.96639 2.91284 2.92482 2.68180 2.67266 2.67683 2.68288 2.92891 2.09198 2.10894 2.92968 2.08865 2.09084 2.90587 2.11423 2.09123 2.90356 2.08817 2.11372 2.08388 2.08579 2.08365 2.10072 2.10035 2.08335 2.66509 2.06891 2.67026 2.06992 2.67299 2.06890 2.66684 2.07456 2.67490 2.07043 2.67010 2.07068 2.66910 2.07072 2.67304 2.07038 2.07066 2.07086 1.91332 1.96634 2.16851 2.13500 1.99451 2.14109 2.11512 1.97834 1.96974 1.91833 2.12377 2.07339 2.08255 1.75480 1.96840 1.91461 1.88554 1.94002 1.98684 2.19513 2.22492 1.86301 2.07744 2.12321 2.08199 2.10512 2.09046 2.08409 2.18183 2.25790 1.84340 1.93395 1.89068 1.96473 1.90319 1.89841 1.87106 1.93503 1.91864 1.86378 1.92997 1.90800 1.90706 1.91460 1.94932 1.90259 1.90164 1.90864 1.88654 1.91744 1.91628 1.93636 1.90757 1.90686 1.87875 1.95785 1.87027 1.91199 1.91848 1.91371 1.88997 1.94096 1.84165 1.91434 1.94103 1.90935 1.91556 1.94046 1.91417 1.84048 1.91186 1.94054 1.91523 2.09884 2.08577 2.09847 2.10075 2.09338 2.08901 2.10098 2.08858 2.09356 2.09433 2.10540 2.08345 2.14995 2.13695 1.99579 2.10029 2.08761 2.09529 2.09717 2.08948 2.09652 2.09797 2.08864 2.09656 2.10312 2.08481 2.09526 2.08617 2.09848 2.09852 2.08685 2.09800 2.09833 -1.01086 -3.11749 1.10349 1.00787 -1.10920 3.11291 -3.10907 0.04850 -0.13925 3.01832 3.08175 -0.07112 0.10815 -3.04472 -1.15004 0.98927 3.05615 1.80379 -2.34009 -0.27320 -0.03727 -2.04117 2.00763 -2.91037 1.36891 -0.86547 -3.08729 0.06625 -0.20978 2.94376 -2.68497 -0.59795 1.46794 1.40307 -2.79309 -0.72720 3.04848 -1.12441 0.95903 -1.01241 1.09789 -3.10186 -3.04464 -0.94629 1.12825 1.01146 3.10981 -1.09883 1.54569 -0.56137 -2.60805 -1.50576 2.67037 0.62369 0.01831 3.12692 3.06930 -0.10528 -3.13297 -0.00771 -1.06744 2.05782 1.12420 -2.03373 3.11373 0.00780 1.19024 -1.91570 -0.97347 2.20378 1.73361 -1.31754 -2.62448 0.60756 -0.49051 2.74153 -3.11717 0.00917 -0.01038 3.11597 3.12214 -0.00720 0.01629 -3.11305 -3.05698 0.09513 -0.00551 -3.13658 3.06308 -0.07729 0.01084 -3.12953 -3.06177 -0.98281 1.09295 1.14191 -3.06232 -0.98656 -0.89319 1.18577 -3.02165 -0.33097 2.84333 -2.46369 0.71061 1.71917 -1.38971 1.02065 3.06771 -1.09663 -1.11821 0.92885 3.04770 3.10639 -1.12973 0.98912 -1.01551 1.10290 -3.06049 -3.11914 -1.00073 1.11907 1.11246 -3.05232 -0.93252 -0.00225 3.13734 -3.12848 0.01110 -0.00155 -3.14121 3.12955 -0.01010 -0.00961 3.13681 3.11969 -0.01707 -0.00919 3.13436 3.13119 -0.00845 0.00903 -3.13801 -3.13055 0.00560 0.00329 -3.13666 -3.14025 0.00299 -0.00312 -3.13928 3.13362 -0.00253 0.00209 -3.14115 -3.14147 -0.00152</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">0.000019 0.000005 0.006241 0.001688</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">-9.557751e-08</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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 28 29 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">19 20 10 13 25 10 13 15 9 13 32 14 16 17 18 25 51 10 11 12 21 23 22 24 18 33 34 25 35 36 19 37 38 20 39 40 41 42 43 44 45 46 26 47 27 48 28 49 29 50 30 52 31 53 30 54 31 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4724 1.4731 1.2523 1.254 1.2665 1.3961 1.4376 1.4512 1.4852 1.3829 1.0187 1.4804 1.4869 1.4888 1.4739 1.3779 1.0216 1.5697 1.5414 1.5477 1.4191 1.4143 1.4165 1.4197 1.5499 1.107 1.116 1.5503 1.1053 1.1064 1.5377 1.1188 1.1066 1.5365 1.105 1.1185 1.1027 1.1038 1.1026 1.1116 1.1115 1.1025 1.4103 1.0948 1.413 1.0954 1.4145 1.0948 1.4112 1.0978 1.4155 1.0956 1.413 1.0958 1.4124 1.0958 1.4145 1.0956 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">19 10 10 13 9 9 13 14 14 16 18 18 25 6 6 6 10 10 11 2 2 5 9 9 21 9 9 22 3 3 5 7 7 7 18 18 33 5 5 5 25 25 35 7 7 7 19 19 37 7 7 7 20 20 39 8 8 8 14 14 41 1 1 1 16 16 43 1 1 1 17 17 45 11 11 26 12 12 27 11 11 28 12 12 29 4 4 8 21 21 30 22 22 31 23 23 30 24 24 31 26 26 28 27 27 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">20 13 15 15 13 32 32 16 17 17 25 51 51 10 11 12 11 12 12 5 9 9 21 23 23 22 24 24 5 6 6 18 33 34 33 34 34 25 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 14 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 26 47 47 27 48 48 28 49 49 29 50 50 8 15 15 30 52 52 31 53 53 30 54 54 31 55 55 28 56 56 29 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">109.6251 112.6633 124.2429 122.3295 114.275 122.6701 121.185 113.3458 112.8604 109.9077 121.6859 118.794 119.3185 100.5431 112.7794 109.6967 108.0302 111.1554 113.8431 125.7717 127.4783 106.7431 119.0302 121.6486 119.29 120.6168 119.7724 119.41 125.0117 129.3653 105.6193 110.8144 108.3214 112.5726 109.042 108.772 107.2021 110.8668 109.9266 106.7909 110.5813 109.3196 109.2673 109.6995 111.6864 109.0115 108.9547 109.3582 108.0904 109.8627 109.8 110.9449 109.2915 109.2515 107.6463 112.1785 107.1425 109.5562 109.9263 109.647 108.2889 111.2079 105.5181 109.6841 111.2122 109.3993 109.7538 111.179 109.6745 105.4519 109.5413 111.1859 109.7342 120.2546 119.5074 120.2322 120.3639 119.9405 119.6929 120.3773 119.6655 119.9535 119.9964 120.633 119.3706 123.1834 122.4372 114.3511 120.3376 119.6114 120.0509 120.1594 119.7196 120.1209 120.2048 119.6709 120.1236 120.4995 119.4503 120.0501 119.5291 120.2338 120.2364 119.5681 120.2062 120.2256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">20 20 20 19 19 19 13 13 15 15 10 10 15 15 10 10 10 13 13 13 13 13 13 32 32 32 9 9 32 32 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 25 25 25 51 51 51 18 18 51 51 6 6 11 11 12 12 6 6 10 10 12 12 6 6 10 10 11 11 9 9 23 23 9 9 21 21 9 9 24 24 9 9 22 22 7 7 7 33 33 33 34 34 34 5 5 35 35 36 36 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 11 11 47 47 12 12 48 48 11 11 49 49 12 12 50 50 21 21 52 52 22 22 53 53 23 23 54 54 24 24 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">19 19 19 20 20 20 10 10 10 10 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">16 43 44 17 45 46 2 9 2 9 3 6 3 6 25 35 36 25 35 36 10 11 12 10 11 12 3 5 3 5 18 33 34 18 33 34 19 37 38 19 37 38 20 39 40 20 39 40 14 41 42 14 41 42 4 15 4 15 2 5 2 5 2 5 21 23 21 23 21 23 22 24 22 24 22 24 26 47 26 47 28 49 28 49 27 48 27 48 29 50 29 50 8 41 42 8 41 42 8 41 42 4 8 4 8 4 8 1 43 44 1 43 44 1 43 44 1 45 46 1 45 46 1 45 46 30 52 30 52 31 53 31 53 30 54 30 54 31 55 31 55 28 56 28 56 29 57 29 57 26 56 26 56 27 57 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-57.9179 -178.6173 63.2271 57.7459 -63.5521 178.3569 -178.1232 2.7791 -7.964 172.9382 176.5667 -4.0789 6.1921 -174.4536 -65.9467 56.6255 175.0505 103.296 -134.1317 -15.7067 -2.1415 -116.9523 115.0224 -166.717 78.4722 -49.5532 -176.8819 3.8021 -12.0532 168.6308 -153.8886 -34.3138 84.0477 80.347 -160.0782 -41.7167 174.6653 -64.4255 54.9458 -58.0101 62.899 -177.7296 -174.4492 -54.2237 64.6436 57.956 178.1815 -62.9512 88.6744 -32.0491 -149.3118 -86.1292 153.1474 35.8847 1.0553 179.1604 175.8323 -6.0626 -179.516 -0.4385 -61.1728 117.9047 64.4039 -116.5186 178.4105 0.4556 68.2048 -109.7501 -55.7685 126.2766 99.334 -75.4866 -150.3667 34.8127 -28.0988 157.0806 -178.5945 0.5308 -0.5906 178.5346 178.8777 -0.4226 0.928 -178.3724 -175.1544 5.4458 -0.3152 -179.715 175.504 -4.4247 0.6206 -179.3081 -175.448 -56.347 62.5899 65.4104 -175.4886 -56.5517 -51.1891 67.9119 -173.1512 -18.9152 162.9638 -141.1065 40.7725 98.5523 -79.5687 58.4821 175.7686 -62.8296 -64.0634 53.2231 174.6249 177.9894 -64.7241 56.6777 -58.1874 63.1886 -175.3561 -178.7207 -57.3448 64.1105 63.7344 -174.8896 -53.4343 -0.1286 179.7553 -179.2474 0.6364 -0.0891 -179.9795 179.3122 -0.5783 -0.5483 179.7283 178.75 -0.9734 -0.5264 179.5846 179.4032 -0.4859 0.5137 -179.7962 -179.3697 0.3204 0.1885 -179.7171 -179.9214 0.1729 -0.1767 -179.8668 179.5455 -0.1446 0.1196 -179.9748 -179.992</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.9352"
                                 y3="-1.5566"
                                 z3="-0.6061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1343"
                                 y3="0.6432"
                                 z3="-1.5486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2141"
                                 y3="1.9319"
                                 z3="2.8598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.5418" y3="0.3088" z3="1.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.8434"
                                 y3="1.4792"
                                 z3="0.5981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.5756"
                                 y3="0.5200"
                                 z3="1.6068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.9400"
                                 y3="0.4617"
                                 z3="-0.3894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.7400" y3="2.1929" z3="0.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6849"
                                 y3="-0.0038"
                                 z3="0.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4693"
                                 y3="0.7258"
                                 z3="-0.3716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.9542"
                                 y3="0.4545"
                                 z3="-0.4812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5436"
                                 y3="-1.5278"
                                 z3="0.3146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4979"
                                 y3="1.3803"
                                 z3="1.8045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.6010"
                                 y3="0.9921"
                                 z3="-0.6377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3355"
                                 y3="2.2877"
                                 z3="0.3584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.6445"
                                 y3="0.2104"
                                 z3="-1.6544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.8731"
                                 y3="-0.7735"
                                 z3="0.4037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.0616"
                                 y3="1.6722"
                                 z3="0.6120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.0335"
                                 y3="-0.3543"
                                 z3="-1.3703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.2805"
                                 y3="-1.3140"
                                 z3="0.6397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.1621"
                                 y3="0.0950"
                                 z3="-1.8128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5226"
                                 y3="-2.2918"
                                 z3="0.9502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9011"
                                 y3="1.2303"
                                 z3="0.1879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.4363"
                                 y3="-2.1518"
                                 z3="-0.2603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.5775"
                                 y3="1.4644"
                                 z3="0.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.3167"
                                 y3="0.5115"
                                 z3="-2.4756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.3942"
                                 y3="-3.6793"
                                 z3="1.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.0556"
                                 y3="1.6465"
                                 z3="-0.4750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.3081"
                                 y3="-3.5395"
                                 z3="-0.1993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.2634"
                                 y3="1.2872"
                                 z3="-1.8067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.2870"
                                 y3="-4.3032"
                                 z3="0.4363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2157"
                                 y3="0.2716"
                                 z3="2.3556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.6387"
                                 y3="1.7502"
                                 z3="-1.4320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9148"
                                 y3="0.2124"
                                 z3="-0.9940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.3452"
                                 y3="2.6251"
                                 z3="-0.6830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3285"
                                 y3="3.1499"
                                 z3="1.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.0782"
                                 y3="-0.5017"
                                 z3="-2.2689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.7526"
                                 y3="1.1407"
                                 z3="-2.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4141"
                                 y3="-0.6026"
                                 z3="1.3819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.2783"
                                 y3="-1.5322"
                                 z3="-0.1218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.0101"
                                 y3="0.9895"
                                 z3="1.4651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.6981"
                                 y3="2.5176"
                                 z3="0.8966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.5360"
                                 y3="-0.5987"
                                 z3="-2.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.6628"
                                 y3="0.3683"
                                 z3="-0.8365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.8837"
                                 y3="-0.6240"
                                 z3="1.2424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.2290"
                                 y3="-2.2657"
                                 z3="1.1784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.4408"
                                 y3="-0.5139"
                                 z3="-2.3508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.3909"
                                 y3="-1.8230"
                                 z3="1.4054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.7809"
                                 y3="1.5322"
                                 z3="1.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.6409"
                                 y3="-1.6067"
                                 z3="-0.7547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.6608"
                                 y3="3.1450"
                                 z3="0.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.4793"
                                 y3="0.2305"
                                 z3="-3.5120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.1560"
                                 y3="-4.2740"
                                 z3="1.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.7933"
                                 y3="2.2504"
                                 z3="0.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.4447"
                                 y3="-4.0259"
                                 z3="-0.6441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.1626"
                                 y3="1.6112"
                                 z3="-2.3226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.1867"
                                 y3="-5.3835"
                                 z3="0.4845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2704999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2663649 0.0596389 0.0551894</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.06231 -0.04328 -0.03935 -0.03635 -0.02867 -0.02620 0.01712 0.03341 0.05295 0.06921 0.07661 0.08047 0.08873 0.09363 0.09697 0.09843 0.09909 0.10095 0.11197 0.11712 0.12361 0.12613 0.13006 0.13061 0.13398 0.13617 0.13861 0.13987 0.14121 0.14417 0.14425 0.15029 0.15747 0.15957 0.16103 0.16453 0.16751 0.17003 0.17838 0.18280 0.18632 0.18982 0.19566 0.19892 0.20043 0.20792 0.21008 0.21152 0.21386 0.21568 0.21920 0.22650 0.23081 0.23418 0.24185 0.24488 0.24727 0.25312 0.25494 0.26495 0.26721 0.27225 0.27357 0.27690 0.28082 0.29042 0.29524 0.29757 0.30459 0.31178 0.31571 0.31831 0.32192 0.32420 0.33482 0.33989 0.34005 0.34394 0.34909 0.35285 0.35540 0.35667 0.35886 0.36125 0.36571 0.36683 0.36872 0.37211 0.37298 0.37884 0.38793 0.38885 0.39284 0.39788 0.39991 0.40324 0.40620 0.41305 0.41783 0.42179 0.42571 0.43111 0.43349 0.43866 0.44245 0.45129 0.45439 0.46700 0.46904 0.47187 0.47773 0.47930 0.48626 0.49081 0.50718 0.51019 0.51237 0.52107 0.52990 0.53280 0.53848 0.54863 0.55665 0.57021 0.57853 0.58901 0.59497 0.61423 0.61878 0.62474 0.62881 0.63434 0.64672 0.65096 0.65384 0.66300 0.66673 0.67139 0.67685 0.69532 0.71673 0.72440 0.72775 0.73350 0.75402 0.76194 0.77485 0.78228 0.79329 0.79570 0.81460 0.82394 0.84052 0.84421 0.85301 0.86460 0.86773 0.87491 0.88522 0.89128 0.89430 0.90033 0.90657 0.91289 0.91887 0.92346 0.93051 0.93528 0.93672 0.95465 0.96128 0.96888 0.98117 0.98392 0.98864 0.99826 1.00020 1.01482 1.01955 1.03701 1.04493 1.05512 1.06306 1.07231 1.08256 1.10376 1.11186 1.11779 1.12087 1.13073 1.13492 1.13991 1.15357 1.15750 1.15999 1.17701 1.19312 1.20672 1.22230 1.22744 1.24013 1.27986 1.28937 1.31396 1.33489 1.36607 1.40935 1.42741 1.46443 1.47935 1.50102 1.52403 1.54173 1.55655 1.56471 1.66494 1.71537 1.72565 1.78953 22.28249 22.38890 22.40863 22.41882 22.47503 22.50205 22.54448 22.55672 22.55719 22.56361 22.56515 22.58442 22.59404 22.61214 22.64766 22.65655 22.65900 22.68552 22.69461 22.70319 22.75239 22.79930 22.80940 31.47899 31.48806 31.54319 31.54631 41.53586 41.53791 41.55793 41.58647</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="362">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.781616"
                                 y3="1.570461"
                                 z3="2.135856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.283937"
                                 y3="1.029241"
                                 z3="-0.682599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.23103"
                                 y3="2.591714"
                                 z3="0.991218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.222632"
                                 y3="0.127205"
                                 z3="-1.937612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.393997"
                                 y3="-1.068186"
                                 z3="0.016713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.974158"
                                 y3="1.701086"
                                 z3="0.679331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.588834"
                                 y3="-0.55446"
                                 z3="-1.754786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.767984"
                                 y3="-1.737641"
                                 z3="0.174242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.707172"
                                 y3="0.023867"
                                 z3="-1.887489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.259774"
                                 y3="-2.37478"
                                 z3="0.250817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.851472"
                                 y3="1.205207"
                                 z3="-0.078309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.946502"
                                 y3="-1.838134"
                                 z3="0.849119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.507863"
                                 y3="1.713174"
                                 z3="1.027898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.761494"
                                 y3="0.349667"
                                 z3="-2.765688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.983914"
                                 y3="-3.750833"
                                 z3="0.41528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.911434"
                                 y3="1.525034"
                                 z3="-0.958623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.67458"
                                 y3="-3.214043"
                                 z3="1.005703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.871344"
                                 y3="1.097188"
                                 z3="-2.304094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.689789"
                                 y3="-4.17541"
                                 z3="0.791358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.337053"
                                 y3="0.197941"
                                 z3="2.460994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.387281"
                                 y3="1.813532"
                                 z3="-1.457016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.416301"
                                 y3="0.390424"
                                 z3="-0.973526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.243585"
                                 y3="3.258814"
                                 z3="0.110058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.181155"
                                 y3="3.203594"
                                 z3="1.911687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.607532"
                                 y3="-0.477008"
                                 z3="-2.65056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.369955"
                                 y3="1.13208"
                                 z3="-2.377093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.925695"
                                 y3="-0.95739"
                                 z3="1.011421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.731358"
                                 y3="-1.72653"
                                 z3="-0.598589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.948136"
                                 y3="0.93977"
                                 z3="1.476666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.766491"
                                 y3="2.430115"
                                 z3="0.92225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.075136"
                                 y3="-0.740458"
                                 z3="-2.726732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.24119"
                                 y3="0.088903"
                                 z3="-1.12528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.399623"
                                 y3="-1.133061"
                                 z3="0.860422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.66886"
                                 y3="-2.763291"
                                 z3="0.566204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.843796"
                                 y3="-0.543811"
                                 z3="-2.249362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.262674"
                                 y3="-2.054846"
                                 z3="-0.051885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.877013"
                                 y3="1.556346"
                                 z3="0.958345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.147389"
                                 y3="-1.107393"
                                 z3="1.029753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.606495"
                                 y3="3.338649"
                                 z3="0.341299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.716696"
                                 y3="0.022303"
                                 z3="-3.810302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.777484"
                                 y3="-4.487722"
                                 z3="0.24817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.762357"
                                 y3="2.110601"
                                 z3="-0.592878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.331687"
                                 y3="-3.534478"
                                 z3="1.297387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.691144"
                                 y3="1.346518"
                                 z3="-2.987049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.473789"
                                 y3="-5.242668"
                                 z3="0.914613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2704999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2352529 0.0653981 0.0608194</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= 331 331 332 332 332 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 28441 NPrTT= 145720 LenC2= 21910 LenP2D= 65250.</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= 362 RedAO= T EigKep= 7.74D-04 NBF= 362</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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= 333 333 334 334 334 MxSgAt= 57 MxSgA2= 57.</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">-1409.54123571536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.27252976426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268705951101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.96356351434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691033750079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.08861403904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125050524704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.12564326202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037029222976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13438907337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008745811352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13491997105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000530897678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13499226387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072292825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13500387138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011607513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505472701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050855630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505429041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000436603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505540806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001117651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505573856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505581383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505581969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505581998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505582006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13505582014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-1410.13505582</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">1.405275867434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.238799232347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.448795256420e+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=2182807712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      416864 IEndB=      416864 NGot=  4160749568 MDV=  2001857749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2001857749 LenY=  2001726264</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=  65703 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">-4.24448583e-01 9.47775439e-01 -7.13512959e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.014097582 -0.028294615 -0.009098650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015790887 0.001193239 -0.041160526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016613796 0.026091169 0.038112939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003993171 -0.044391054 0.013968716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008929675 0.013327004 -0.024545943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651874 0.006527408 0.005414319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953501 0.008956391 0.000786431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023493060 0.001618006 0.000065268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465683 0.004498781 0.013463082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009343673 -0.012876788 0.005325389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012775829 -0.004684388 0.013039579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006340816 0.016310493 -0.015253835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033072498 -0.024543559 0.010744486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005384666 0.008362617 0.001008759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011071413 -0.002393964 0.001532467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009397642 0.005004845 0.002690218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009630448 0.000203813 0.008954515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093502 0.000227812 0.006706204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052324 0.007996523 -0.013201131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008809995 -0.003370028 0.011462549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003943382 -0.008331251 -0.010901581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009440335 0.001360150 0.005384055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005444283 0.005496173 0.008199030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011033805 -0.004055166 -0.004515148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019686528 0.039616402 -0.010729132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206464 -0.002674888 -0.008495766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007452451 -0.003868883 0.005809174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008240640 0.005149538 0.002223254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005611652 -0.006370590 -0.002039316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011919361 0.005035714 -0.005692570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002299678 -0.013665327 -0.000602569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464549 -0.000170431 0.003142185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003456817 0.003320618 -0.005042313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009993983 -0.008359091 -0.000953515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004130139 0.002538856 -0.005979286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132913 0.005289485 0.003644174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212683 -0.009398076 -0.009322367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479522 0.006803181 -0.002110843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004841908 0.003713385 0.004508413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006671848 -0.010421952 -0.004899193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001150826 -0.005493777 0.003618477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008443856 0.000844085 0.000947987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002664162 -0.004322279 -0.004416655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308205 0.010045171 0.004889385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001974287 0.009369744 0.005967901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596101 -0.006480564 0.000309137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005802608 -0.002692766 -0.000055422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006110595 0.004321604 0.001172821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005335817 0.000775465 0.005617974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635580 0.007657007 -0.002693197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433965 0.004122355 -0.001950268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000619370 -0.001803233 -0.006134207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004691707 -0.003348031 0.003099945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004364991 0.003529286 0.003327577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190422 -0.002529991 -0.002443101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673310 0.002064517 -0.003179956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385185 -0.006830145 0.000280077</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044391054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010449014</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">-1410.16521639948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16541399390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197594416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597549539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000561501492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16596909767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006397720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597849257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009394895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597875964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597900825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597905475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597905503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597905543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16597905550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1410.16597906</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">1.403352355034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.251659428498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.456535288704e+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=2182807712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      416864 IEndB=      416864 NGot=  4160749568 MDV=  2001857749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2001857749 LenY=  2001726264</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=  65703 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="362">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                     <array dataType="xsd:string" dictRef="x:label" size="362">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="362">-18.762431 -18.756966 -18.753788 -18.747815 -14.061846 -14.043617 -14.040644 -13.997937 -10.043376 -10.023251 -10.016228 -9.984014 -9.963725 -9.941464 -9.938770 -9.937716 -9.927598 -9.926569 -9.924337 -9.924312 -9.921044 -9.912305 -9.911963 -9.911626 -9.910517 -9.908886 -9.908585 -9.908342 -9.907772 -9.905893 -9.901785 -0.995715 -0.966887 -0.960950 -0.930441 -0.905182 -0.861343 -0.853742 -0.840770 -0.786531 -0.777244 -0.723415 -0.714299 -0.698486 -0.684986 -0.680984 -0.678856 -0.674264 -0.641042 -0.627165 -0.591332 -0.586721 -0.575702 -0.556058 -0.553727 -0.549730 -0.546056 -0.535767 -0.525687 -0.504084 -0.486209 -0.478420 -0.474585 -0.464046 -0.457985 -0.448822 -0.435906 -0.429844 -0.422439 -0.419630 -0.418745 -0.412354 -0.406788 -0.405070 -0.402242 -0.397175 -0.391680 -0.383810 -0.381566 -0.378871 -0.375720 -0.373369 -0.371247 -0.365516 -0.358056 -0.357547 -0.352763 -0.347702 -0.346828 -0.328331 -0.324711 -0.324016 -0.323354 -0.317652 -0.314002 -0.308156 -0.304370 -0.298733 -0.298457 -0.256213 -0.250276 -0.248394 -0.241882 -0.233419 -0.232687 -0.231468 -0.225422 -0.222067 -0.219360 -0.216469 -0.201674 -0.172855 -0.066277 -0.047571 -0.047011 -0.039624 -0.036532 -0.033658 0.003088 0.030888 0.051628 0.055363 0.072893 0.078123 0.081312 0.088580 0.092363 0.095051 0.097267 0.102195 0.102736 0.111713 0.116469 0.120646 0.127090 0.127789 0.130952 0.133035 0.133418 0.134327 0.137855 0.140576 0.145761 0.145951 0.147831 0.153419 0.155628 0.157211 0.159023 0.164689 0.169309 0.170928 0.177190 0.180335 0.186281 0.190198 0.193993 0.200228 0.203843 0.207096 0.208442 0.214622 0.216753 0.219177 0.222503 0.224651 0.232078 0.235376 0.243895 0.246209 0.251265 0.254174 0.260795 0.261627 0.265025 0.275596 0.280248 0.284880 0.286818 0.293245 0.301285 0.302943 0.305816 0.309571 0.320148 0.321585 0.323283 0.327462 0.331082 0.335581 0.339489 0.340062 0.347020 0.351005 0.353101 0.356735 0.358643 0.360466 0.363916 0.367260 0.368983 0.372063 0.376369 0.378705 0.386725 0.391004 0.392835 0.398205 0.403177 0.406335 0.412890 0.413331 0.423593 0.424622 0.425989 0.434073 0.436282 0.443135 0.450644 0.456146 0.457799 0.463967 0.466962 0.477878 0.479530 0.485615 0.486512 0.494849 0.497954 0.501340 0.511940 0.524794 0.526940 0.544024 0.555669 0.562341 0.572618 0.588389 0.596254 0.602301 0.608749 0.615208 0.621555 0.627717 0.638482 0.644402 0.647177 0.658424 0.661739 0.670493 0.683765 0.697532 0.699744 0.708094 0.727030 0.733096 0.748331 0.751940 0.767369 0.785229 0.785753 0.806942 0.817336 0.824936 0.830856 0.839131 0.849710 0.853533 0.862502 0.868107 0.880851 0.886426 0.900722 0.901954 0.904591 0.910142 0.915974 0.922065 0.929080 0.935886 0.940397 0.951340 0.957732 0.965851 0.976292 0.982479 0.989738 0.999377 1.006755 1.019820 1.021623 1.027203 1.032651 1.055164 1.066486 1.072151 1.085931 1.109492 1.113817 1.115897 1.124443 1.126830 1.134220 1.137710 1.141435 1.153906 1.167250 1.178640 1.193049 1.193968 1.215384 1.227864 1.246397 1.266262 1.292654 1.311126 1.330647 1.356236 1.403619 1.446025 1.466473 1.481752 1.484281 1.501952 1.525238 1.547537 1.594852 1.666986 1.707966 1.741439 1.776853 22.283771 22.391266 22.392906 22.415303 22.460604 22.490321 22.533533 22.550784 22.551811 22.556377 22.563661 22.574258 22.582346 22.595207 22.634408 22.649995 22.650857 22.659282 22.682936 22.696700 22.745242 22.777181 22.788773 31.477440 31.487064 31.529415 31.535128 41.524462 41.532693 41.555822 41.576504</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="362">29.116687 29.118346 29.117554 29.117265 22.043416 22.045615 22.044117 22.049566 15.958400 15.955102 15.957890 15.956638 15.956267 15.958171 15.958497 15.958530 15.957943 15.953977 15.957645 15.954677 15.957361 15.955363 15.954737 15.956204 15.955653 15.955376 15.955483 15.954819 15.954058 15.955488 15.953444 2.190714 2.610566 2.481983 2.388112 2.313929 2.074018 1.985155 1.875032 1.547301 1.496492 1.669498 1.574471 1.500997 1.605033 1.612734 1.614582 1.635500 1.768312 1.695605 1.754830 1.535606 1.665822 1.464254 1.451977 1.520999 1.532097 1.537507 1.566389 1.322718 1.294355 1.291210 1.141905 1.444544 1.234650 1.364545 1.364603 1.288470 1.331963 1.261206 1.432402 1.158023 1.395288 1.486633 1.484486 1.523283 1.312086 1.453896 2.008517 1.291285 1.277375 1.703593 1.569789 1.841676 1.669037 1.587891 1.667910 1.621717 1.348207 1.151594 1.469965 1.251686 1.073485 1.433357 1.178276 1.432254 1.418074 1.417535 1.427905 2.042452 2.180215 2.019205 1.751128 1.618541 1.714262 1.464424 1.334734 1.872011 2.212963 1.802889 2.228895 1.693257 2.038809 1.498936 1.376458 1.670023 2.032720 1.524630 2.298049 1.431295 1.879250 1.512196 1.560682 1.359597 1.433971 1.560942 1.370056 1.306670 1.285628 1.409753 1.230147 1.702875 1.583950 1.703317 1.333881 1.300840 1.202511 1.304094 1.373276 1.297495 1.247062 1.294890 1.483837 1.709953 1.488833 1.388822 1.389483 1.279143 1.433717 1.466993 1.595514 1.357304 1.777433 1.348856 1.645694 1.560889 1.687926 1.433554 1.660288 1.090866 1.177342 1.403817 1.851191 1.418794 1.218154 1.543579 1.487200 1.674672 1.559869 1.487293 1.406132 1.363532 1.532170 1.847416 1.550418 1.808997 1.451497 1.681760 1.612905 1.449008 1.449681 1.494280 1.803974 1.843627 1.559189 1.569656 1.691158 2.051591 1.925399 1.631530 1.956511 1.671578 2.002746 2.078990 1.821168 1.785104 1.879718 1.701786 1.658341 1.588746 1.956062 2.093484 2.195767 2.015043 1.839399 1.910760 2.036954 1.932321 2.037727 1.736256 1.931240 2.327511 1.978765 1.815226 2.010236 2.083124 2.167286 2.195376 2.251436 1.902011 1.924633 2.002530 2.080988 2.026990 2.055481 2.459724 2.765431 2.316070 2.129673 2.501743 2.648108 2.216402 2.442160 2.054932 2.017007 2.143140 2.065019 2.108316 2.257179 2.438632 2.417245 2.515894 1.942237 3.111260 2.144749 2.106624 2.387148 2.117615 2.010142 2.085633 2.381431 2.219592 2.647480 2.376422 2.674038 2.646880 2.605734 2.580885 2.508766 2.539722 2.612325 2.553049 2.635437 2.692849 2.839787 2.712309 2.652757 2.711011 2.688001 2.729232 2.835318 2.727323 2.778874 2.812389 2.860814 2.845343 2.923343 2.818335 2.947722 2.858152 2.904094 2.759761 2.810517 2.873371 2.923565 2.865442 2.968824 2.861256 2.962033 2.910546 2.961474 2.993181 2.911511 2.761568 2.753187 2.629193 2.912211 2.776726 2.626359 2.826083 2.743077 2.738502 2.719819 2.656506 2.704014 2.745494 2.742248 2.648837 2.751639 2.704732 2.720144 2.664083 2.868191 2.866521 2.913158 3.031119 2.991593 2.850235 3.247584 3.579558 3.390340 3.262825 3.176231 3.192208 3.845620 3.666137 3.410084 5.009718 5.177425 5.168512 5.188361 57.408136 57.402019 57.401967 57.404565 57.402611 57.401201 57.409511 57.412394 57.407303 57.407157 57.405190 57.397400 57.398407 57.374860 57.384176 57.400285 57.391361 57.397161 57.397784 57.398932 57.400748 57.381893 57.383265 80.072362 80.072751 80.072631 80.075290 105.847452 105.845355 105.842762 105.842016</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.403352355034D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23352S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jun  4 14:25:31 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="362">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C 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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                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        id="a3"
                        x3="-1.62538626"
                        y3="2.15823815"
                        z3="3.2325402"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.48632465"
                        y3="0.49802648"
                        z3="1.38406232"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.96315295"
                        y3="1.76743703"
                        z3="0.97054529"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.73643988"
                        y3="0.64049756"
                        z3="1.76735488"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.55271407"
                        y3="0.26923094"
                        z3="-0.61774808"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.66440571"
                        y3="2.37701503"
                        z3="0.6811554"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56597491"
                        y3="0.10178647"
                        z3="0.39385034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.31831558"
                        y3="0.92534"
                        z3="-0.08489163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7486737"
                        y3="0.44536981"
                        z3="-0.53302687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24401486"
                        y3="-1.4105182"
                        z3="0.46289078"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78161631"
                        y3="1.57046136"
                        z3="2.13585614"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28393698"
                        y3="1.02924125"
                        z3="-0.6825986"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.23103034"
                        y3="2.59171405"
                        z3="0.991218"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.22263157"
                        y3="0.12720459"
                        z3="-1.93761153"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.39399703"
                        y3="-1.06818588"
                        z3="0.01671342"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.97415848"
                        y3="1.7010862"
                        z3="0.67933102"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.58883428"
                        y3="-0.55446048"
                        z3="-1.75478617"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.76798427"
                        y3="-1.73764069"
                        z3="0.17424238"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.70717159"
                        y3="0.02386739"
                        z3="-1.88748901"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.25977436"
                        y3="-2.37477958"
                        z3="0.25081706"/>
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                        id="a23"
                        x3="-4.85147245"
                        y3="1.20520665"
                        z3="-0.07830914"/>
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                        id="a24"
                        x3="-0.94650237"
                        y3="-1.83813383"
                        z3="0.84911872"/>
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                        id="a25"
                        x3="1.50786339"
                        y3="1.7131738"
                        z3="1.0278983"/>
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                        id="a26"
                        x3="-4.76149367"
                        y3="0.3496666"
                        z3="-2.76568758"/>
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                        id="a27"
                        x3="-2.98391419"
                        y3="-3.75083288"
                        z3="0.41528029"/>
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                        id="a28"
                        x3="-5.9114338"
                        y3="1.52503418"
                        z3="-0.95862253"/>
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                        id="a29"
                        x3="-0.67457954"
                        y3="-3.21404272"
                        z3="1.00570345"/>
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                        id="a30"
                        x3="-5.87134446"
                        y3="1.09718811"
                        z3="-2.30409426"/>
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                        id="a31"
                        x3="-1.6897887"
                        y3="-4.17541016"
                        z3="0.79135847"/>
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                        id="a32"
                        x3="-3.33705347"
                        y3="0.19794095"
                        z3="2.4609938"/>
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                        x3="4.38728123"
                        y3="1.81353184"
                        z3="-1.45701575"/>
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                        id="a34"
                        x3="3.41630075"
                        y3="0.39042423"
                        z3="-0.97352617"/>
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                        id="a35"
                        x3="0.24358544"
                        y3="3.25881356"
                        z3="0.11005776"/>
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                        id="a36"
                        x3="0.18115532"
                        y3="3.20359409"
                        z3="1.91168715"/>
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                        id="a37"
                        x3="5.60753183"
                        y3="-0.47700786"
                        z3="-2.65055992"/>
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                        id="a38"
                        x3="6.36995516"
                        y3="1.1320796"
                        z3="-2.37709315"/>
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                        x3="4.92569515"
                        y3="-0.95739012"
                        z3="1.01142054"/>
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                        y3="-1.72652961"
                        z3="-0.59858906"/>
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                        id="a41"
                        x3="3.94813563"
                        y3="0.93977039"
                        z3="1.47666572"/>
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                        id="a42"
                        x3="4.76649096"
                        y3="2.43011513"
                        z3="0.92224964"/>
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                        id="a43"
                        x3="8.07513623"
                        y3="-0.74045754"
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                        id="a44"
                        x3="8.24119"
                        y3="0.08890323"
                        z3="-1.12528022"/>
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                        id="a45"
                        x3="7.39962251"
                        y3="-1.13306059"
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                        id="a46"
                        x3="6.66885971"
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                        x3="-2.84379595"
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                        id="a49"
                        x3="-4.87701273"
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                        z3="0.95834491"/>
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                        id="a50"
                        x3="-0.1473885"
                        y3="-1.10739256"
                        z3="1.02975264"/>
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                        id="a51"
                        x3="2.60649511"
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                        z3="0.34129931"/>
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                        id="a52"
                        x3="-4.71669563"
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                        id="a54"
                        x3="-6.76235746"
                        y3="2.1106006"
                        z3="-0.59287815"/>
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                        id="a55"
                        x3="0.33168697"
                        y3="-3.53447805"
                        z3="1.29738676"/>
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                        id="a56"
                        x3="-6.69114447"
                        y3="1.34651773"
                        z3="-2.98704872"/>
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                        id="a57"
                        x3="-1.47378852"
                        y3="-5.24266802"
                        z3="0.91461294"/>
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               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2704999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060685</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jun-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26N4O4)]</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="7.44376"
                        y3="-1.87841"
                        z3="-1.12713"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.74878"
                        y3="0.8674"
                        z3="-1.19863"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.62539"
                        y3="2.15824"
                        z3="3.23254"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.48633"
                        y3="0.49803"
                        z3="1.38406"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.96315"
                        y3="1.76744"
                        z3="0.97055"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.73644"
                        y3="0.6405"
                        z3="1.76736"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.55271"
                        y3="0.26923"
                        z3="-0.61775"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.66441"
                        y3="2.37702"
                        z3="0.68116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56598"
                        y3="0.10179"
                        z3="0.39385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.31832"
                        y3="0.92534"
                        z3="-0.08489"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74867"
                        y3="0.44537"
                        z3="-0.53303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24402"
                        y3="-1.41052"
                        z3="0.46289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78162"
                        y3="1.57046"
                        z3="2.13586"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28394"
                        y3="1.02924"
                        z3="-0.6826"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.23103"
                        y3="2.59171"
                        z3="0.99122"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.22263"
                        y3="0.12721"
                        z3="-1.93761"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3940"
                        y3="-1.06819"
                        z3="0.01671"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.97416"
                        y3="1.70109"
                        z3="0.67933"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.58883"
                        y3="-0.55446"
                        z3="-1.75479"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.76798"
                        y3="-1.73764"
                        z3="0.17424"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.70717"
                        y3="0.02387"
                        z3="-1.88749"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.25977"
                        y3="-2.37478"
                        z3="0.25082"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.85147"
                        y3="1.20521"
                        z3="-0.07831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.9465"
                        y3="-1.83813"
                        z3="0.84912"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.50786"
                        y3="1.71317"
                        z3="1.0279"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.76149"
                        y3="0.34967"
                        z3="-2.76569"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.98391"
                        y3="-3.75083"
                        z3="0.41528"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.91143"
                        y3="1.52503"
                        z3="-0.95862"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.67458"
                        y3="-3.21404"
                        z3="1.0057"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.87134"
                        y3="1.09719"
                        z3="-2.30409"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.68979"
                        y3="-4.17541"
                        z3="0.79136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.33705"
                        y3="0.19794"
                        z3="2.46099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.38728"
                        y3="1.81353"
                        z3="-1.45702"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.4163"
                        y3="0.39042"
                        z3="-0.97353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.24359"
                        y3="3.25881"
                        z3="0.11006"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.18116"
                        y3="3.20359"
                        z3="1.91169"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.60753"
                        y3="-0.47701"
                        z3="-2.65056"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.36996"
                        y3="1.13208"
                        z3="-2.37709"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.9257"
                        y3="-0.95739"
                        z3="1.01142"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.73136"
                        y3="-1.72653"
                        z3="-0.59859"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.94814"
                        y3="0.93977"
                        z3="1.47667"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.76649"
                        y3="2.43012"
                        z3="0.92225"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.07514"
                        y3="-0.74046"
                        z3="-2.72673"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.24119"
                        y3="0.0889"
                        z3="-1.12528"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.39962"
                        y3="-1.13306"
                        z3="0.86042"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.66886"
                        y3="-2.76329"
                        z3="0.5662"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.8438"
                        y3="-0.54381"
                        z3="-2.24936"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.26267"
                        y3="-2.05485"
                        z3="-0.05189"/>
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                        id="a49"
                        x3="-4.87701"
                        y3="1.55635"
                        z3="0.95835"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.14739"
                        y3="-1.10739"
                        z3="1.02975"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.6065"
                        y3="3.33865"
                        z3="0.3413"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.7167"
                        y3="0.0223"
                        z3="-3.8103"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.77748"
                        y3="-4.48772"
                        z3="0.24817"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.76236"
                        y3="2.1106"
                        z3="-0.59288"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.33169"
                        y3="-3.53448"
                        z3="1.29739"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.69114"
                        y3="1.34652"
                        z3="-2.98705"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.47379"
                        y3="-5.24267"
                        z3="0.91461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 23 H 26 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2704999999997</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/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/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-13845.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=000060685-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=31GB</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">000060685</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000413 0.000077 0.067841 0.022978</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">-5.407381e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2981.6058293793</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">362</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">848</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">362</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C23H26N4O4</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="7.307525"
                                 y3="1.723994"
                                 z3="0.715037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.990239"
                                 y3="-0.599742"
                                 z3="1.355014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.058581"
                                 y3="-2.420234"
                                 z3="-2.841944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.177856"
                                 y3="-0.679373"
                                 z3="-1.308713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.310406"
                                 y3="-1.766535"
                                 z3="-0.669201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.056945"
                                 y3="-0.672138"
                                 z3="-1.564378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.310287"
                                 y3="-0.380605"
                                 z3="0.543005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.29452"
                                 y3="-2.502775"
                                 z3="-0.391751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.820896"
                                 y3="0.03415"
                                 z3="-0.27938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.595918"
                                 y3="-0.77699"
                                 z3="0.273401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.988159"
                                 y3="-0.128307"
                                 z3="0.714116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.435951"
                                 y3="1.50734"
                                 z3="-0.556899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.155195"
                                 y3="-1.686442"
                                 z3="-1.82961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.01236"
                                 y3="-1.064876"
                                 z3="0.739917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.154299"
                                 y3="-2.641649"
                                 z3="-0.609816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.02622"
                                 y3="-0.097679"
                                 z3="1.815167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.190173"
                                 y3="0.867576"
                                 z3="-0.259511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.631779"
                                 y3="-1.894906"
                                 z3="-0.512441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.414389"
                                 y3="0.488892"
                                 z3="1.509356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.586369"
                                 y3="1.445023"
                                 z3="-0.538827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.886561"
                                 y3="0.465488"
                                 z3="1.999044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.401899"
                                 y3="2.537872"
                                 z3="-0.4497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.136399"
                                 y3="-0.888649"
                                 z3="0.392079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.133678"
                                 y3="1.818804"
                                 z3="-1.02875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.157683"
                                 y3="-1.836682"
                                 z3="-0.794778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.926362"
                                 y3="0.308185"
                                 z3="2.938748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.071846"
                                 y3="3.865753"
                                 z3="-0.802499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.181508"
                                 y3="-1.039494"
                                 z3="1.333225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.80732"
                                 y3="3.147766"
                                 z3="-1.373625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.081323"
                                 y3="-0.440536"
                                 z3="2.608436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.772774"
                                 y3="4.175704"
                                 z3="-1.263804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.658961"
                                 y3="-0.297013"
                                 z3="-2.295532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.105491"
                                 y3="-1.744328"
                                 z3="1.60893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.18265"
                                 y3="-0.353177"
                                 z3="0.964831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.143446"
                                 y3="-3.18673"
                                 z3="0.351636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.259095"
                                 y3="-3.366396"
                                 z3="-1.439218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.460236"
                                 y3="0.623449"
                                 z3="2.456534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.143348"
                                 y3="-1.041731"
                                 z3="2.38056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.686977"
                                 y3="0.648907"
                                 z3="-1.218679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.576045"
                                 y3="1.631681"
                                 z3="0.279094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.614155"
                                 y3="-1.244861"
                                 z3="-1.403032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.383865"
                                 y3="-2.686062"
                                 z3="-0.675917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.938117"
                                 y3="0.778179"
                                 z3="2.435524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.018459"
                                 y3="-0.261765"
                                 z3="0.954942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.16968"
                                 y3="0.726279"
                                 z3="-1.154036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.519741"
                                 y3="2.413635"
                                 z3="-1.061101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.988606"
                                 y3="1.034603"
                                 z3="2.260604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.40789"
                                 y3="2.308161"
                                 z3="-0.082263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.209181"
                                 y3="-1.371666"
                                 z3="-0.587716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.37297"
                                 y3="1.033837"
                                 z3="-1.130455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.2055"
                                 y3="-3.40747"
                                 z3="0.074294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.835135"
                                 y3="0.767803"
                                 z3="3.929113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.82717"
                                 y3="4.654765"
                                 z3="-0.715149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.067923"
                                 y3="-1.627418"
                                 z3="1.069897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.202395"
                                 y3="3.379265"
                                 z3="-1.730295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.889656"
                                 y3="-0.558875"
                                 z3="3.338682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.514612"
                                 y3="5.20607"
                                 z3="-1.533222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2704999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2352529 0.0653981 0.0608194</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= 28441 NPrTT= 145720 LenC2= 21910 LenP2D= 65250.</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= 362 RedAO= T EigKep= 7.74D-04 NBF= 362</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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= 333 334 334 334 335 MxSgAt= 57 MxSgA2= 57.</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">-1409.59616025337</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.17821013600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.417950117378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.98691679740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.808706661403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.13951785621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152601058816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.15667301084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017155154622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16504615717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008373146335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16578822331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000742066137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16586804383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079820526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16587764718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009603345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583129888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046348295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16582892402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002374864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583264574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003721723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583286786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583293114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583293706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583293759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583293768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16583293763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-1410.16583294</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">1.403352930722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.251659820232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.456535227192e+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=2182808312.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      417464 IEndB=      417464 NGot=  4160749568 MDV=  2001857149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2001857149 LenY=  2001725664</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=  65703 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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 4160748632 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=2182407783.</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= 65703 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 4.47D+02 6.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.50D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 4.99D-01 5.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 4.30D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 1.13D-07 2.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.35D-11 2.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 4.01D-15 3.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 821 with 174 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 279.95 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">328.211 7.577 273.412 -20.480 2.727 238.238</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">520.398 11.435 499.314 -24.228 30.419 463.075</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">PT7335.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jun  4 14:41:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.76243 -18.75695 -18.75378 -18.74783 -14.06185 -14.04361 -14.04065 -13.99793 -10.04337 -10.02325 -10.01623 -9.98401 -9.96373 -9.94147 -9.93876 -9.93770 -9.92760 -9.92657 -9.92433 -9.92431 -9.92103 -9.91232 -9.91197 -9.91163 -9.91052 -9.90889 -9.90858 -9.90835 -9.90777 -9.90589 -9.90178 -0.99571 -0.96689 -0.96096 -0.93042 -0.90518 -0.86135 -0.85374 -0.84077 -0.78654 -0.77725 -0.72341 -0.71430 -0.69850 -0.68498 -0.68098 -0.67885 -0.67426 -0.64104 -0.62716 -0.59133 -0.58672 -0.57570 -0.55606 -0.55373 -0.54973 -0.54606 -0.53577 -0.52569 -0.50409 -0.48621 -0.47842 -0.47459 -0.46404 -0.45797 -0.44880 -0.43590 -0.42985 -0.42244 -0.41963 -0.41874 -0.41235 -0.40679 -0.40507 -0.40224 -0.39718 -0.39168 -0.38381 -0.38156 -0.37887 -0.37572 -0.37337 -0.37125 -0.36551 -0.35806 -0.35755 -0.35277 -0.34771 -0.34684 -0.32833 -0.32471 -0.32402 -0.32336 -0.31765 -0.31401 -0.30816 -0.30437 -0.29874 -0.29846 -0.25621 -0.25028 -0.24839 -0.24188 -0.23342 -0.23269 -0.23147 -0.22542 -0.22206 -0.21937 -0.21647 -0.20168 -0.17287</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.06628 -0.04757 -0.04701 -0.03962 -0.03653 -0.03366 0.00309 0.03089 0.05167 0.05536 0.07289 0.07812 0.08132 0.08858 0.09237 0.09504 0.09728 0.10218 0.10274 0.11171 0.11646 0.12065 0.12709 0.12779 0.13096 0.13304 0.13343 0.13432 0.13785 0.14057 0.14576 0.14595 0.14784 0.15342 0.15563 0.15721 0.15902 0.16469 0.16930 0.17091 0.17720 0.18032 0.18628 0.19021 0.19399 0.20023 0.20384 0.20710 0.20843 0.21462 0.21677 0.21917 0.22251 0.22466 0.23207 0.23540 0.24390 0.24620 0.25125 0.25419 0.26079 0.26162 0.26501 0.27555 0.28024 0.28486 0.28682 0.29323 0.30126 0.30295 0.30579 0.30957 0.32016 0.32159 0.32327 0.32747 0.33108 0.33556 0.33949 0.34003 0.34702 0.35101 0.35310 0.35671 0.35865 0.36046 0.36392 0.36726 0.36900 0.37208 0.37636 0.37875 0.38674 0.39095 0.39284 0.39822 0.40319 0.40634 0.41290 0.41336 0.42360 0.42460 0.42597 0.43408 0.43629 0.44313 0.45065 0.45615 0.45779 0.46398 0.46697 0.47789 0.47952 0.48563 0.48651 0.49484 0.49796 0.50133 0.51194 0.52480 0.52693 0.54400 0.55566 0.56232 0.57262 0.58837 0.59624 0.60231 0.60874 0.61521 0.62155 0.62771 0.63849 0.64440 0.64718 0.65842 0.66171 0.67049 0.68375 0.69753 0.69973 0.70808 0.72703 0.73312 0.74832 0.75193 0.76736 0.78521 0.78574 0.80689 0.81734 0.82495 0.83086 0.83922 0.84971 0.85355 0.86249 0.86817 0.88084 0.88642 0.90072 0.90204 0.90461 0.91015 0.91597 0.92207 0.92908 0.93589 0.94040 0.95133 0.95776 0.96584 0.97631 0.98248 0.98972 0.99939 1.00677 1.01981 1.02164 1.02717 1.03263 1.05515 1.06650 1.07214 1.08591 1.10949 1.11382 1.11592 1.12444 1.12682 1.13421 1.13771 1.14143 1.15391 1.16725 1.17865 1.19304 1.19396 1.21538 1.22786 1.24639 1.26626 1.29265 1.31112 1.33066 1.35625 1.40363 1.44603 1.46648 1.48176 1.48428 1.50195 1.52523 1.54753 1.59485 1.66701 1.70798 1.74143 1.77685 22.28377 22.39127 22.39290 22.41530 22.46062 22.49032 22.53353 22.55080 22.55180 22.55637 22.56366 22.57425 22.58234 22.59522 22.63441 22.64999 22.65088 22.65928 22.68293 22.69670 22.74524 22.77717 22.78877 31.47744 31.48706 31.52942 31.53512 41.52448 41.53269 41.55582 41.57650</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C 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="57">-0.246826 -0.198365 -0.237970 -0.273516 -0.189713 -0.436683 -0.098995 -0.359969 -0.055253 0.156294 0.375215 0.442840 0.190931 -0.315361 -0.527607 -0.351409 -0.339335 -0.405414 -0.312746 -0.318030 -0.326373 -0.392473 -0.409328 -0.395289 0.296743 -0.249457 -0.245934 -0.227225 -0.248581 -0.242233 -0.244953 0.331598 0.195299 0.230283 0.253759 0.287115 0.196270 0.208356 0.212608 0.201715 0.252024 0.235303 0.214044 0.190890 0.191843 0.215779 0.270562 0.259388 0.254216 0.305697 0.303999 0.229380 0.227777 0.227599 0.231314 0.229883 0.230313</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.246826 -0.198365 -0.237970 -0.273516 -0.189713 -0.105085 -0.098995 -0.055969 -0.055253 0.156294 0.375215 0.442840 0.190931 0.110221 0.013266 0.053217 0.074988 0.081913 0.092188 0.089592 -0.055810 -0.133085 -0.155112 -0.089592 0.296743 -0.020077 -0.018156 0.000374 -0.017267 -0.012350 -0.014641</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">-3.03931823e-01 -7.98487488e-01 7.36661486e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.28210568e+02 7.57662204e+00 2.73412299e+02 -2.04796419e+01 2.72699146e+00 2.38237829e+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">-14.9967 -1.9777 0.0004 0.0006 0.0009 2.6985 8.1158 8.7782 19.1565</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <atom elementType="H"
                        id="a50"
                        x3="-0.147389"
                        y3="-1.107393"
                        z3="1.029753"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.606495"
                        y3="3.338649"
                        z3="0.341299"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.716696"
                        y3="0.022303"
                        z3="-3.810302"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.777484"
                        y3="-4.487722"
                        z3="0.24817"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.762357"
                        y3="2.110601"
                        z3="-0.592878"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.331687"
                        y3="-3.534478"
                        z3="1.297387"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.691144"
                        y3="1.346518"
                        z3="-2.987049"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.473789"
                        y3="-5.242668"
                        z3="0.914613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2704999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26N4O4/c28-20(24-11-12-26-13-15-31-16-14-26)17-27-21(29)23(25-22(27)30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,24-25H,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,28,27,29,21,23,22,24,18,14,16,17,19,20,15,11,12,25,10,13,9,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1/rA:57OO1O1O1NNNNCC3C3C3C3CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s5s9;s9;s9;s3s5s6;s7;s5;s7;s7;s8s14;s1s16;s1s17;s11;s12;s11;s12;s4s8s15;s21;s22;s23;s24;s26s28;s27s29;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s8;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
