<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178748</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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="1.7476"
                        y3="-1.9830"
                        z3="-0.3482"/>
                  <atom elementType="N" id="a2" x3="1.1343" y3="0.2533" z3="0.0514"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-8.6928"
                        y3="-0.0580"
                        z3="-0.0135"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.4412"
                        y3="-0.3426"
                        z3="-0.0523"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.8585"
                        y3="-1.0560"
                        z3="-0.1936"/>
                  <atom elementType="C" id="a6" x3="5.1743" y3="0.7667" z3="1.4099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.1561"
                        y3="1.2008"
                        z3="-1.0750"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3975"
                        y3="-1.5328"
                        z3="-0.2672"/>
                  <atom elementType="C" id="a9" x3="3.7159" y3="0.2827" z3="1.3299"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6978"
                        y3="0.7144"
                        z3="-1.1445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.1166"
                        y3="-0.4289"
                        z3="1.1874"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.0994"
                        y3="0.0030"
                        z3="-1.2833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.4188"
                        y3="1.8155"
                        z3="0.3108"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0147"
                        y3="-0.8047"
                        z3="-0.1356"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2801"
                        y3="0.2084"
                        z3="0.0421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9968"
                        y3="1.3758"
                        z3="0.2475"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9180"
                        y3="-1.0021"
                        z3="-0.1724"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3909"
                        y3="1.3313"
                        z3="0.2383"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3122"
                        y3="-1.0466"
                        z3="-0.1817"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.0486"
                        y3="0.1202"
                        z3="0.0236"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.4949"
                        y3="0.0743"
                        z3="0.0129"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.2249"
                        y3="1.1867"
                        z3="-0.4056"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.1586"
                        y3="-1.0819"
                        z3="0.4229"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.6191"
                        y3="1.1427"
                        z3="-0.4140"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.5528"
                        y3="-1.1257"
                        z3="0.4143"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.2830"
                        y3="-0.0135"
                        z3="-0.0041"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.5337"
                        y3="-1.9053"
                        z3="-0.3467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3649"
                        y3="1.2093"
                        z3="2.3940"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.3343"
                        y3="1.9510"
                        z3="-1.8534"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2160"
                        y3="-2.0053"
                        z3="-1.2417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.2267"
                        y3="-2.3084"
                        z3="0.4914"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5238"
                        y3="-0.4529"
                        z3="2.1223"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0594"
                        y3="1.1342"
                        z3="1.5430"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0424"
                        y3="1.5877"
                        z3="-1.0486"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4945"
                        y3="0.2909"
                        z3="-2.1372"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.9630"
                        y3="-1.1783"
                        z3="1.9736"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.1608"
                        y3="-0.1007"
                        z3="1.2599"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.1431"
                        y3="0.3392"
                        z3="-1.2542"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.9338"
                        y3="-0.4357"
                        z3="-2.2750"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.7634"
                        y3="2.6811"
                        z3="0.4668"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.4508"
                        y3="2.1831"
                        z3="0.3675"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.5114"
                        y3="1.1813"
                        z3="0.2193"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.4940"
                        y3="2.3230"
                        z3="0.4222"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.4182"
                        y3="-1.9437"
                        z3="-0.3455"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.9216"
                        y3="2.2592"
                        z3="0.4330"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.7814"
                        y3="-2.0057"
                        z3="-0.3835"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.7516"
                        y3="2.0973"
                        z3="-0.7622"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.6334"
                        y3="-1.9610"
                        z3="0.7860"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.1774"
                        y3="2.0135"
                        z3="-0.7486"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.0592"
                        y3="-2.0300"
                        z3="0.7423"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.1748"
                        y3="-0.8956"
                        z3="0.2847"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-9.2227"
                        y3="0.7487"
                        z3="-0.3156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C 23 H 26 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.25889999999976</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/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/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-25522.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=000178748.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178748</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 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="52">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">14 14 15 42 26 51 52 8 9 10 14 8 11 12 27 9 11 13 28 10 12 13 29 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 43 19 44 20 45 20 46 21 22 23 24 47 25 48 26 49 26 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2268 1.389 1.4151 1.0157 1.4105 1.0113 1.0113 1.5418 1.5417 1.5414 1.5018 1.5386 1.5385 1.5385 1.0957 1.5387 1.5385 1.5388 1.0958 1.5388 1.5388 1.5386 1.0957 1.0981 1.0983 1.0981 1.0961 1.0961 1.0982 1.097 1.097 1.0969 1.097 1.0969 1.097 1.3852 1.385 1.3948 1.0865 1.3949 1.08 1.3948 1.0865 1.3949 1.0866 1.4471 1.3948 1.3948 1.3949 1.0864 1.3949 1.0865 1.3948 1.0872 1.3947 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 14 15 26 26 51 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 30 4 4 4 6 6 32 4 4 4 7 7 34 5 5 5 6 6 36 5 5 5 7 7 38 6 6 6 7 7 40 1 1 2 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">15 42 42 51 52 52 9 10 14 10 14 14 11 12 27 12 27 27 11 13 28 13 28 28 12 13 29 13 29 29 5 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 6 36 37 36 37 37 7 38 39 38 39 39 7 40 41 40 41 41 2 4 4 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 19 21 21 22 23 23 24 47 47 25 48 48 26 49 49 26 50 50 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">127.4764 118.8724 113.651 120.0336 120.0336 119.9324 109.1189 109.1068 110.1137 109.115 110.1066 109.2578 109.1808 109.1543 109.7702 109.2045 109.7534 109.7595 109.1814 109.139 109.7926 109.2119 109.7095 109.7883 109.1942 109.1935 109.7834 109.1619 109.7003 109.7894 110.0639 110.6909 110.6349 109.4352 109.4801 106.4631 110.0639 110.1248 112.4982 109.8155 108.2532 105.9807 110.0293 112.6324 110.1957 108.1111 109.7632 105.9999 110.1102 109.9613 109.9357 109.9679 109.9355 106.8769 110.1167 109.9483 109.9623 109.9443 109.9457 106.8698 110.1148 109.9589 109.9356 109.9595 109.9413 106.8773 128.0916 120.7952 111.113 119.3029 119.2803 121.4168 119.2928 121.2738 119.4321 119.291 125.0077 115.6998 120.0006 117.3709 122.602 119.9976 117.4493 122.5254 120.0013 119.9981 120.0005 120.001 119.9812 120.0178 119.9836 122.6106 117.3791 119.9881 122.6109 117.3737 120.0066 119.3311 120.6609 120.0059 119.3306 120.6623 119.9943 120.0077 119.9981</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="178">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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">15 15 42 42 14 14 42 42 51 51 52 52 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 11 11 11 27 27 27 11 11 11 13 13 13 28 28 28 9 9 9 13 13 13 28 28 28 9 9 9 11 11 11 28 28 28 12 12 12 13 13 13 29 29 29 10 10 10 13 13 13 29 29 29 10 10 10 12 12 12 29 29 29 2 2 17 17 2 2 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 19 19 20 20 23 23 20 20 22 22 21 21 47 47 21 21 48 48 22 22 49 49 23 23 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">14 14 14 14 15 15 15 15 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">1 4 1 4 16 17 16 17 24 25 24 25 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 1 2 1 2 1 2 4 30 31 4 30 31 4 30 31 6 36 37 6 36 37 6 36 37 7 38 39 7 38 39 7 38 39 4 32 33 4 32 33 4 32 33 5 36 37 5 36 37 5 36 37 7 40 41 7 40 41 7 40 41 4 34 35 4 34 35 4 34 35 5 38 39 5 38 39 5 38 39 6 40 41 6 40 41 6 40 41 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 21 19 21 18 21 18 21 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 3 25 3 25 3 24 3 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">0.1849 179.9969 -179.9925 -0.1805 -179.9451 0.0467 0.2245 -179.7837 -179.9219 0.1136 -0.1203 179.9153 -59.5233 179.3717 61.6013 59.6119 -61.4931 -179.2635 179.5181 58.4131 -59.3573 59.5202 -61.6913 -179.6698 -59.61 179.1786 61.2001 -179.517 59.2716 -58.7069 -59.5736 179.7315 61.5961 59.5641 -61.1308 -179.2662 179.9935 59.2985 -58.8368 0.0032 -179.8245 -120.3617 59.8106 119.8179 -60.0099 59.639 -178.5071 -62.1745 -59.6696 62.1844 178.517 179.9891 -58.1569 58.1756 -59.7486 61.5769 178.9831 59.5289 -179.1457 -61.7394 179.891 -58.7836 58.6227 59.7205 -178.9877 -61.582 -59.5733 61.7185 179.1242 -179.9316 -58.6398 58.7659 -59.6372 61.7591 177.0356 59.6716 -178.9321 -63.6556 -179.9475 -58.5513 56.7252 59.7459 -61.5756 -178.9857 -59.5177 179.1608 61.7508 -179.8928 58.7858 -58.6243 -59.7366 61.5797 178.9849 59.5532 -179.1304 -61.7253 179.88 -58.8037 58.6014 59.644 -176.9772 -61.7842 -59.6441 63.7347 178.9276 179.9455 -56.6757 58.5172 -59.7277 178.9781 61.5847 59.58 -61.7141 -179.1075 179.9199 58.6257 -58.7677 59.7452 -61.5708 -178.9797 -59.563 179.1211 61.7121 -179.8481 58.8359 -58.573 -179.9996 -0.4248 0.0088 179.5836 -179.9958 -0.46 -0.0042 179.5316 -0.0122 178.1634 -179.5949 -1.4193 0.0029 178.134 -179.5752 -1.4441 0.011 -179.9459 -178.0658 1.9774 -0.0063 179.9505 -178.0393 1.9176 30.0011 -149.9112 -149.9557 30.1319 -179.9107 2.0185 0.0016 -178.0693 179.9164 1.8697 0.0041 -178.0426 -0.0059 -179.5898 178.1641 -1.4198 -0.0054 -179.5967 178.1418 -1.4495 -179.96 0.0045 -0.3817 179.5828 179.9656 0.0011 -0.4487 179.5869</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 16598 LenP2D= 51727.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 4.23D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="339">2.39764 2.63802 2.69109 1.93273 2.63882 1.91899 1.91894 2.93977 2.95654 2.96063 2.92955 2.92852 2.93228 2.93342 2.09326 2.93676 2.93489 2.93459 2.09391 2.93413 2.93420 2.93445 2.09394 2.08875 2.09076 2.09356 2.09890 2.09717 2.09317 2.09455 2.09468 2.09474 2.09458 2.09643 2.09405 2.68594 2.68483 2.65616 2.07573 2.66098 2.06166 2.69082 2.07036 2.68894 2.07083 2.80984 2.68993 2.69007 2.65694 2.07157 2.65650 2.07117 2.69322 2.07353 2.69338 2.07342 2.25478 2.02139 2.00697 2.10916 2.10940 2.06462 1.89702 1.89675 1.89670 1.89605 1.95707 1.91928 1.91202 1.91280 1.90200 1.91330 1.91214 1.91152 1.91192 1.91053 1.90137 1.90945 1.91590 1.91461 1.91142 1.91030 1.90189 1.90999 1.91595 1.91424 1.92640 1.90825 1.90946 1.93346 1.93005 1.85478 1.92109 1.91260 1.93942 1.92520 1.89942 1.86544 1.92174 1.93017 1.90925 1.90962 1.92485 1.86758 1.90813 1.92037 1.92436 1.92173 1.91719 1.87190 1.90826 1.92368 1.91964 1.91920 1.92130 1.87159 1.91362 1.92280 1.91826 1.92165 1.91860 1.86852 2.14187 2.13899 2.00213 2.05268 2.15649 2.07401 2.10741 2.09081 2.08491 2.08741 2.08038 2.11532 2.11893 2.07499 2.08880 2.13766 2.06230 2.08274 2.04093 2.11997 2.12228 2.12202 2.12104 2.04012 2.12815 2.08524 2.06922 2.12806 2.08480 2.06985 2.10437 2.09106 2.08767 2.10458 2.09072 2.08783 2.11111 2.11099 2.06108 -0.02609 3.09450 3.12628 -0.03631 -3.14014 -0.00373 -0.00925 3.12716 3.12908 -0.01229 -0.00623 3.13558 -1.03143 3.12074 1.09613 1.02917 -1.10185 -3.12646 3.11747 0.98645 -1.03816 1.02818 -1.09197 3.13356 -1.03286 3.13017 1.07252 3.12542 1.00526 -1.05239 -1.02790 -3.14046 1.09007 1.03330 -1.07925 -3.13191 -3.10206 1.06857 -0.98409 -0.09898 3.06357 -2.19641 0.96614 1.97521 -1.14542 1.05056 -3.11653 -1.06480 -1.04929 1.06681 3.11854 -3.14081 -1.02471 1.02702 -1.04803 1.06450 3.12574 1.05152 -3.11914 -1.05790 -3.13362 -1.02109 1.04015 1.04813 -3.12350 -1.06349 -1.05094 1.06062 3.12063 3.13382 -1.03781 1.02219 -1.04562 1.06699 3.10828 1.04805 -3.12252 -1.08123 -3.14158 -1.02897 1.01232 1.04797 -1.06373 -3.12143 -1.04636 3.12513 1.06742 3.13503 1.02333 -1.03437 -1.04916 1.06833 3.12321 1.04602 -3.11967 -1.06480 -3.13458 -1.01709 1.03778 1.04645 -3.11192 -1.06219 -1.04743 1.07738 3.12712 -3.14071 -1.01589 1.03384 -1.04887 3.12004 1.06174 1.04520 -1.06908 -3.12737 -3.13628 1.03262 -1.02567 1.04906 -1.06912 -3.12351 -1.04570 3.11931 1.06492 3.13475 1.01657 -1.03782 3.13474 -0.01856 -0.00192 3.12797 -3.12996 -0.00079 0.00638 3.13556 -0.00357 3.10497 -3.13350 -0.02496 -0.00565 3.10218 -3.13456 -0.02673 0.00436 -3.13495 -3.10392 0.03995 0.00026 3.13957 -3.10719 0.03212 0.52254 -2.62315 -2.61666 0.52083 3.13656 0.03222 -0.00111 -3.10545 -3.13736 0.03799 0.00031 -3.10752 0.00076 -3.12709 3.10543 -0.02242 0.00084 -3.12902 3.10895 -0.02091 -3.14097 0.00041 -0.01309 3.12829 3.14019 -0.00119 -0.01311 3.12869</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">0.000045 0.000004 0.009860 0.001433</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.308186e-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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">14 14 15 42 26 51 52 8 9 10 14 8 11 12 27 9 11 13 28 10 12 13 29 30 31 32 33 34 35 36 37 38 39 40 41 16 17 18 43 19 44 20 45 20 46 21 22 23 24 47 25 48 26 49 26 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2687 1.396 1.424 1.0228 1.3964 1.0155 1.0155 1.5557 1.5645 1.5667 1.5503 1.5497 1.5517 1.5523 1.1077 1.5541 1.5531 1.5529 1.108 1.5527 1.5527 1.5528 1.1081 1.1053 1.1064 1.1079 1.1107 1.1098 1.1076 1.1084 1.1085 1.1085 1.1084 1.1094 1.1081 1.4214 1.4207 1.4056 1.0984 1.4081 1.091 1.4239 1.0956 1.4229 1.0958 1.4869 1.4235 1.4235 1.406 1.0962 1.4057 1.096 1.4252 1.0973 1.4253 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 14 15 26 26 51 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 30 4 4 4 6 6 32 4 4 4 7 7 34 5 5 5 6 6 36 5 5 5 7 7 38 6 6 6 7 7 40 1 1 2 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">15 42 42 51 52 52 9 10 14 10 14 14 11 12 27 12 27 27 11 13 28 13 28 28 12 13 29 13 29 29 5 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 6 36 37 36 37 37 7 38 39 38 39 39 7 40 41 40 41 41 2 4 4 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 19 21 21 22 23 23 24 47 47 25 48 48 26 49 49 26 50 50 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">129.1873 115.8197 114.9907 120.8461 120.8599 118.293 108.6933 108.6773 108.6722 108.6392 112.1052 109.9875 109.5506 109.5941 108.9773 109.6244 109.5572 109.5221 109.5427 109.4671 108.9415 109.403 109.7733 109.6991 109.5164 109.4501 108.9714 109.4349 109.7759 109.6776 110.3716 109.3377 109.4049 110.7761 110.5858 106.2709 110.0683 109.5826 111.1141 110.3038 108.8424 106.88 110.1068 110.5962 109.3953 109.4046 110.2865 107.0038 109.329 110.0281 110.2573 110.1067 109.8463 107.2527 109.3353 110.2196 109.9868 109.9598 110.0834 107.2348 109.6428 110.1679 109.9082 110.103 109.9267 107.0587 122.7218 122.5598 114.7073 117.61 123.5589 118.8304 120.7466 119.7935 119.4565 119.6005 119.1963 121.1993 121.4055 118.8872 119.6802 122.4799 118.159 119.3332 116.9358 121.4655 121.5986 121.5828 121.5274 116.8895 121.9342 119.4752 118.5572 121.9292 119.4502 118.5931 120.5724 119.8093 119.6137 120.5846 119.7893 119.6227 120.9587 120.9512 118.0901</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="177">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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">15 15 42 42 14 14 42 42 51 51 52 52 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 11 11 11 27 27 27 11 11 11 13 13 13 28 28 28 9 9 9 13 13 13 28 28 28 9 9 9 11 11 11 28 28 28 12 12 12 13 13 13 29 29 29 10 10 10 13 13 13 29 29 29 10 10 10 12 12 12 29 29 29 2 2 17 17 2 2 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 19 19 20 20 23 23 20 20 22 22 21 21 47 47 21 21 48 48 22 22 49 49 23 23 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">14 14 14 14 15 15 15 15 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">1 4 1 4 16 17 16 17 24 25 24 25 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 1 2 1 2 1 2 4 30 31 4 30 31 4 30 31 6 36 37 6 36 37 6 36 37 7 38 39 7 38 39 7 38 39 4 32 33 4 32 33 4 32 33 5 36 37 5 36 37 5 36 37 7 40 41 7 40 41 7 40 41 4 34 35 4 34 35 4 34 35 5 38 39 5 38 39 5 38 39 6 40 41 6 40 41 6 40 41 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 21 19 21 18 21 18 21 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 3 25 3 25 3 24 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="177">-1.4399 177.3782 179.1535 -2.0284 -180.0136 -0.3172 -0.603 179.0935 179.2817 -0.7082 -0.338 179.6721 -59.0985 178.8069 62.803 58.9708 -63.1238 -179.1277 178.6472 56.5525 -59.4513 58.9157 -62.5553 179.5567 -59.1777 179.3512 61.4632 179.0629 57.5918 -60.2962 -58.8965 -179.9296 62.457 59.207 -61.826 -179.4395 -177.7495 61.2174 -56.396 -5.5102 175.6695 -125.6696 55.5101 113.346 -65.4743 60.1902 -178.5665 -61.0115 -60.1223 61.121 178.676 -179.9577 -58.7145 58.8406 -60.0473 60.9913 179.0921 60.2467 -178.7147 -60.6139 -179.5437 -58.505 59.5957 60.0545 -178.9639 -60.9333 -60.213 60.7685 178.7991 179.556 -59.4625 58.5681 -59.9128 61.1272 178.0889 60.0448 -178.9152 -61.9535 -180.0019 -58.962 57.9997 60.0459 -60.945 -178.8437 -59.951 179.0582 61.1594 179.6255 58.6346 -59.2641 -60.1112 61.2131 178.9487 59.9319 -178.7438 -61.0081 -179.5992 -58.2749 59.4607 59.9557 -178.3003 -60.8644 -60.0145 61.7295 179.1654 -179.9495 -58.2055 59.2304 -60.0946 178.7661 60.8346 59.8849 -61.2544 -179.1859 -179.6964 59.1643 -58.7672 60.1063 -61.2571 -178.9648 -59.9139 178.7228 61.015 179.6074 58.2441 -59.4637 179.6038 -1.0701 -0.1075 179.2186 -179.3325 -0.0342 0.3604 179.6588 -0.2018 177.901 -179.5302 -1.4274 -0.32 177.7431 -179.6039 -1.5408 0.2452 -179.6261 -177.8428 2.2859 0.0162 179.8873 -178.0251 1.8461 29.9227 -150.309 -149.9426 29.8257 179.715 1.8484 -0.0636 -177.9301 -179.76 2.1753 0.0187 -178.046 0.0431 -179.171 177.9286 -1.2856 0.0468 -179.2803 178.1274 -1.1997 -179.9668 0.0234 -0.7511 179.2391 179.9228 -0.0673 -0.7489</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.7476"
                                 y3="-1.9830"
                                 z3="-0.3482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.1343" y3="0.2533" z3="0.0514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-8.6928"
                                 y3="-0.0580"
                                 z3="-0.0135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.4412"
                                 y3="-0.3426"
                                 z3="-0.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.8585"
                                 y3="-1.0560"
                                 z3="-0.1936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="5.1743" y3="0.7667" z3="1.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.1561"
                                 y3="1.2008"
                                 z3="-1.0750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.3975"
                                 y3="-1.5328"
                                 z3="-0.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.7159" y3="0.2827" z3="1.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.6978"
                                 y3="0.7144"
                                 z3="-1.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.1166"
                                 y3="-0.4289"
                                 z3="1.1874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.0994"
                                 y3="0.0030"
                                 z3="-1.2833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.4188"
                                 y3="1.8155"
                                 z3="0.3108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0147"
                                 y3="-0.8047"
                                 z3="-0.1356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.2801"
                                 y3="0.2084"
                                 z3="0.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.9968"
                                 y3="1.3758"
                                 z3="0.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.9180"
                                 y3="-1.0021"
                                 z3="-0.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.3909"
                                 y3="1.3313"
                                 z3="0.2383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3122"
                                 y3="-1.0466"
                                 z3="-0.1817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.0486"
                                 y3="0.1202"
                                 z3="0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.4949"
                                 y3="0.0743"
                                 z3="0.0129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.2249"
                                 y3="1.1867"
                                 z3="-0.4056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.1586"
                                 y3="-1.0819"
                                 z3="0.4229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.6191"
                                 y3="1.1427"
                                 z3="-0.4140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.5528"
                                 y3="-1.1257"
                                 z3="0.4143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.2830"
                                 y3="-0.0135"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.5337"
                                 y3="-1.9053"
                                 z3="-0.3467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.3649"
                                 y3="1.2093"
                                 z3="2.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.3343"
                                 y3="1.9510"
                                 z3="-1.8534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.2160"
                                 y3="-2.0053"
                                 z3="-1.2417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.2267"
                                 y3="-2.3084"
                                 z3="0.4914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.5238"
                                 y3="-0.4529"
                                 z3="2.1223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.0594"
                                 y3="1.1342"
                                 z3="1.5430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0424"
                                 y3="1.5877"
                                 z3="-1.0486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.4945"
                                 y3="0.2909"
                                 z3="-2.1372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.9630"
                                 y3="-1.1783"
                                 z3="1.9736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.1608"
                                 y3="-0.1007"
                                 z3="1.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.1431"
                                 y3="0.3392"
                                 z3="-1.2542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.9338"
                                 y3="-0.4357"
                                 z3="-2.2750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.7634"
                                 y3="2.6811"
                                 z3="0.4668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.4508"
                                 y3="2.1831"
                                 z3="0.3675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.5114"
                                 y3="1.1813"
                                 z3="0.2193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.4940"
                                 y3="2.3230"
                                 z3="0.4222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.4182"
                                 y3="-1.9437"
                                 z3="-0.3455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.9216"
                                 y3="2.2592"
                                 z3="0.4330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.7814"
                                 y3="-2.0057"
                                 z3="-0.3835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.7516"
                                 y3="2.0973"
                                 z3="-0.7622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.6334"
                                 y3="-1.9610"
                                 z3="0.7860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.1774"
                                 y3="2.0135"
                                 z3="-0.7486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.0592"
                                 y3="-2.0300"
                                 z3="0.7423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.1748"
                                 y3="-0.8956"
                                 z3="0.2847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.2227"
                                 y3="0.7487"
                                 z3="-0.3156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.25889999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9028547 0.0637119 0.0619361</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.04151 -0.03229 -0.02235 -0.00540 0.03233 0.04396 0.06370 0.08342 0.09311 0.10298 0.10306 0.10673 0.10879 0.11260 0.11440 0.12039 0.12481 0.12619 0.13641 0.13858 0.14331 0.14587 0.15101 0.15444 0.16177 0.16627 0.16762 0.17180 0.17942 0.18119 0.18326 0.18782 0.19501 0.20045 0.20302 0.20364 0.20545 0.20860 0.21115 0.21508 0.22664 0.22978 0.23395 0.23522 0.23554 0.23671 0.23848 0.24974 0.25516 0.26378 0.26729 0.27618 0.28004 0.28259 0.28360 0.28916 0.29597 0.29952 0.30255 0.30693 0.31104 0.31403 0.32246 0.32561 0.32998 0.33126 0.33674 0.33946 0.34069 0.35409 0.35494 0.35621 0.36316 0.37052 0.37682 0.37774 0.38176 0.39217 0.39265 0.39628 0.40306 0.40859 0.41204 0.41854 0.42832 0.43317 0.43501 0.44053 0.44520 0.45316 0.45829 0.46022 0.46606 0.46957 0.47477 0.47789 0.48042 0.48532 0.48996 0.49494 0.50224 0.51055 0.51756 0.52100 0.52419 0.52864 0.53034 0.53284 0.54786 0.55138 0.55620 0.56486 0.58322 0.58943 0.59815 0.60817 0.62671 0.65863 0.65973 0.66800 0.67549 0.68516 0.68526 0.68747 0.69162 0.69839 0.71462 0.72167 0.72406 0.74305 0.75790 0.78406 0.79445 0.80939 0.81207 0.81354 0.81908 0.85033 0.85893 0.88220 0.89176 0.90446 0.91514 0.93137 0.94607 0.94932 0.95862 0.96483 0.97468 0.98279 0.98682 0.99738 1.00088 1.01471 1.04001 1.05041 1.05597 1.05853 1.06176 1.07046 1.08836 1.09470 1.11560 1.12502 1.15491 1.16024 1.17105 1.17867 1.19255 1.20909 1.21671 1.22040 1.22806 1.22884 1.23437 1.25582 1.26446 1.26784 1.30771 1.34659 1.36798 1.37188 1.38934 1.39937 1.42237 1.43100 1.46540 1.48117 1.48725 1.49002 1.53371 1.56753 1.75916 22.28804 22.44330 22.45183 22.55383 22.56248 22.58975 22.60013 22.60095 22.60907 22.62542 22.64994 22.65500 22.68423 22.68963 22.70027 22.70781 22.71827 22.73700 22.74921 22.75379 22.76865 22.81317 22.85139 31.50177 31.54396 41.58041</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                              </property>
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                           </atom>
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                                 x3="-2.4051"
                                 y3="-1.092589"
                                 z3="-0.223863">
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                           </atom>
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                                 y3="0.070838"
                                 z3="0.059816">
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                                 id="a21"
                                 x3="-4.659988"
                                 y3="0.050312"
                                 z3="0.025032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-5.413679"
                                 y3="1.207579"
                                 z3="-0.319781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.395486"
                                 y3="-1.129588"
                                 z3="0.330477">
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                           </atom>
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                                 x3="-6.819004"
                                 y3="1.19488"
                                 z3="-0.360715">
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                           </atom>
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                                 x3="-6.800467"
                                 y3="-1.15983"
                                 z3="0.295401">
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                                 x3="-7.542455"
                                 y3="0.006153"
                                 z3="-0.052944">
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                           </atom>
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                                 x3="6.624153"
                                 y3="-1.947732"
                                 z3="-0.296201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.568222"
                                 y3="1.341632"
                                 z3="2.343635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.484565"
                                 y3="1.899418"
                                 z3="-1.970517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.256142"
                                 y3="-2.025003"
                                 z3="-1.148724">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.294523"
                                 y3="-2.249898"
                                 z3="0.605986">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="3.669885"
                                 y3="-0.302897"
                                 z3="2.174942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.223622"
                                 y3="1.287825"
                                 z3="1.507134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.166308"
                                 y3="1.615957"
                                 z3="-1.082254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.588255"
                                 y3="0.252889"
                                 z3="-2.150638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.121277"
                                 y3="-1.100033"
                                 z3="2.020339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.343919"
                                 y3="-0.06632"
                                 z3="1.231333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.294139"
                                 y3="0.261021"
                                 z3="-1.324089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.033994"
                                 y3="-0.542504"
                                 z3="-2.299657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.975976"
                                 y3="2.759429"
                                 z3="0.343562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.667105"
                                 y3="2.203363"
                                 z3="0.239748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.483692"
                                 y3="1.131251"
                                 z3="0.374793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.526135"
                                 y3="2.209644"
                                 z3="0.656939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.428499"
                                 y3="-1.996403"
                                 z3="-0.425875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.000857"
                                 y3="2.170855"
                                 z3="0.636766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.917927"
                                 y3="-2.019614"
                                 z3="-0.504021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.889694"
                                 y3="2.130013"
                                 z3="-0.595931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.858698"
                                 y3="-2.036093"
                                 z3="0.632722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.364675"
                                 y3="2.103616"
                                 z3="-0.644318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.332272"
                                 y3="-2.085473"
                                 z3="0.548844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.451555"
                                 y3="-0.866537"
                                 z3="0.117331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.46555"
                                 y3="0.817153"
                                 z3="-0.335303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.25889999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8903274 0.0599596 0.0583598</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= 291 292 293 293 294 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 16324 LenP2D= 50729.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 4.44D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 292 292 292 292 292 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.82843988374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.86646747701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038027593277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.21378497377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347317496754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.18133192665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032453047121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.35318837032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171856443678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36098222850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007793858177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36150878506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000526556564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36170816483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199379763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36172393946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015774630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36114979103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000574148431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116851501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018723980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116621180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002303207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116904222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002830418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116910964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116911263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116911321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116911332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.36116911337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1075.36116911</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">1.071419905857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.877127544104e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.542716668622e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.90388671e-01 1.22981449e+00 2.27339290e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 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">-0.025748755 -0.051669353 -0.009340941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017684662 -0.002441646 -0.000158431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011329923 0.000403946 0.000134286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010872962 0.004084528 0.000252524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003114254 0.004758342 0.000841294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412950 -0.001900317 -0.003017808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579944 -0.003183512 0.002043893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005454570 -0.002611513 -0.000504949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007411914 0.001716650 0.007926392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008898065 0.005080694 -0.007358996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003038993 -0.001359440 0.001600463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086691 -0.000465544 -0.002071780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894459 0.002195723 0.000486133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017157450 0.045267446 0.009077661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034623504 -0.009123775 -0.001736722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009016296 0.015630681 0.002325908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023232668 -0.025571613 -0.004070875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013584199 0.012860714 0.002199112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013285404 -0.004093090 -0.000640048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012253211 -0.000827215 -0.000110460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011603053 0.001180839 0.000303052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016576327 0.008672967 -0.003207059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015831812 -0.009950404 0.003146801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005892384 0.015420629 -0.005213993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006912809 -0.014997904 0.005237903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039752785 -0.001176115 -0.000339836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003930103 -0.005953570 -0.001062840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673248 0.002980958 0.006939877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635589 0.005215400 -0.005582136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003642070 -0.001562425 -0.004019995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003507779 -0.002821411 0.003285958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490445 -0.005304937 0.003789463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005888798 0.005974262 -0.000232875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005794213 0.005359508 0.002456918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001585432 -0.003794167 -0.005198691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071118 -0.005218614 0.005396674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007247192 0.002501447 0.000734529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007273252 0.002612401 0.000043973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001173661 -0.003132768 -0.006821501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004735187 0.006761370 0.001232146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006748395 0.002412417 0.000335112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007094373 0.000996430 0.000182732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004968835 0.005682561 0.001255777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012646686 -0.000232291 -0.000294644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006600563 0.001988072 0.000837043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005863004 -0.002326948 -0.000914573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006414590 0.002509095 -0.001277734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006445977 -0.001956317 0.001262387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004903983 0.004324235 -0.002003538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004591567 -0.004657761 0.001917419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485123 -0.001639003 0.000464595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003573803 0.001380342 -0.000529601</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051669353</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009739642</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38577119697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580741450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036217531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580744359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580754064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580757591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580758357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580758374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580758383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1075.38580758</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069740737657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.788119504291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.499192516683e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.729225 -14.035368 -14.007020 -9.993693 -9.947146 -9.945242 -9.917080 -9.904400 -9.903257 -9.900674 -9.899693 -9.898469 -9.898311 -9.898223 -9.896832 -9.896196 -9.896070 -9.895333 -9.894990 -9.893929 -9.893213 -9.890079 -9.889216 -9.885221 -9.884773 -9.879465 -0.942566 -0.855488 -0.838214 -0.790162 -0.773005 -0.750849 -0.708618 -0.694727 -0.691051 -0.684851 -0.671939 -0.665341 -0.641021 -0.601577 -0.597353 -0.583820 -0.562705 -0.546724 -0.541368 -0.524134 -0.523401 -0.516011 -0.502557 -0.482216 -0.472802 -0.468248 -0.463278 -0.442357 -0.423976 -0.402314 -0.401759 -0.399090 -0.396843 -0.387975 -0.386311 -0.384648 -0.375850 -0.371651 -0.368199 -0.361127 -0.359532 -0.355911 -0.350912 -0.347960 -0.344263 -0.341829 -0.336978 -0.335027 -0.315581 -0.303759 -0.303412 -0.290532 -0.286923 -0.285794 -0.284906 -0.282724 -0.281121 -0.275791 -0.256056 -0.250723 -0.241393 -0.241136 -0.219499 -0.217242 -0.195945 -0.192821 -0.158549 -0.050613 -0.033590 -0.025070 -0.014954 0.022606 0.041024 0.057948 0.077082 0.094195 0.099023 0.101119 0.101626 0.104234 0.106117 0.110121 0.116806 0.119733 0.124011 0.130299 0.133800 0.138530 0.139856 0.143579 0.149087 0.156454 0.158274 0.161599 0.162469 0.169555 0.174303 0.178237 0.179162 0.186671 0.190884 0.192768 0.194940 0.197519 0.202307 0.202732 0.207402 0.216345 0.223012 0.223371 0.227540 0.230176 0.230475 0.230538 0.239964 0.247222 0.249677 0.263990 0.270866 0.276113 0.276973 0.280082 0.282357 0.292352 0.292966 0.297080 0.302377 0.307726 0.310625 0.312480 0.315920 0.320369 0.323826 0.333064 0.338504 0.339839 0.350260 0.351666 0.353703 0.358205 0.360695 0.367763 0.368691 0.378199 0.381810 0.387347 0.391920 0.394191 0.396853 0.401786 0.404395 0.415119 0.419931 0.426178 0.428298 0.433444 0.439500 0.449499 0.451533 0.453532 0.459714 0.462099 0.466139 0.470140 0.472718 0.479202 0.482852 0.494598 0.495507 0.499065 0.505626 0.511310 0.511635 0.515373 0.521393 0.531182 0.537133 0.540238 0.545536 0.561061 0.578740 0.580128 0.590179 0.611114 0.624441 0.644538 0.647066 0.654571 0.663228 0.664200 0.676571 0.689058 0.689176 0.707595 0.715959 0.726815 0.729065 0.761129 0.775524 0.787717 0.802086 0.805866 0.809293 0.811248 0.839975 0.850870 0.869927 0.886105 0.898918 0.906510 0.925675 0.939132 0.944839 0.948436 0.955875 0.964914 0.967382 0.977468 0.984963 0.991511 1.012686 1.035527 1.041862 1.044591 1.046073 1.056412 1.067150 1.074516 1.081250 1.098002 1.118232 1.140393 1.144814 1.145787 1.166724 1.187694 1.195450 1.201347 1.207581 1.208738 1.220613 1.226459 1.240314 1.244099 1.251575 1.288265 1.332575 1.339726 1.358969 1.377114 1.384938 1.412122 1.419001 1.454389 1.468976 1.471985 1.484080 1.514505 1.555557 1.740622 22.283148 22.429729 22.445006 22.544269 22.555738 22.584073 22.589741 22.593524 22.602251 22.611389 22.636153 22.638152 22.677769 22.682032 22.690528 22.692548 22.706302 22.719730 22.726570 22.728721 22.744046 22.783884 22.811269 31.493130 31.530283 41.573429</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.117051 22.044080 22.047159 15.956191 15.957827 15.956678 15.957709 15.954309 15.954343 15.958944 15.958913 15.954405 15.956950 15.954065 15.954681 15.954716 15.956882 15.954934 15.954955 15.954124 15.958722 15.953957 15.957462 15.957436 15.957470 15.956494 2.437813 2.111483 1.850522 1.267820 1.523185 1.561316 1.478940 1.390078 1.396133 1.627979 1.573798 1.613639 1.732177 1.419112 1.436669 1.673207 1.370271 1.542315 1.457491 1.377045 1.340195 1.443412 1.554564 1.180924 1.164620 1.391667 1.126068 1.494120 1.518868 1.039960 1.017779 1.147885 1.273521 1.316020 1.287462 1.205723 1.444075 1.406254 1.223506 1.200163 1.111117 1.259270 1.188670 1.625206 1.193805 1.097860 1.325728 1.463099 1.205927 1.384681 1.540725 1.310731 1.319793 1.342203 1.278914 1.321124 1.290995 1.422101 1.460708 1.515389 1.345232 1.349491 1.128931 1.137473 1.563504 2.349092 1.520363 1.714658 1.327238 1.402856 1.921187 1.747698 1.277753 1.271446 1.164021 1.273166 1.563343 1.115794 1.197217 1.097776 1.232328 1.096325 1.144022 1.167619 1.108831 1.504082 1.137795 1.303959 1.295119 1.467612 1.381005 1.394683 1.711762 1.319426 1.382107 1.461844 1.461895 1.283157 1.265237 1.333722 1.595248 1.435541 1.372561 1.358608 1.161213 1.383199 1.243881 1.411868 1.443864 1.360729 1.499379 1.166917 1.316496 1.470156 1.513850 1.436131 1.936618 1.389305 1.490980 1.525508 1.486381 1.443365 1.236072 1.290341 1.626992 1.347576 1.201035 1.523154 1.522451 1.439464 1.701805 1.712602 1.587819 1.402957 1.345660 1.423495 1.407517 1.859569 1.719681 1.753457 1.963250 1.628550 1.803687 1.838608 1.838929 1.706391 1.676097 2.076882 1.773235 1.713979 2.027873 2.049829 1.979488 1.876225 1.794799 2.186594 2.005133 2.472868 2.199457 2.325928 2.349807 1.877564 2.267308 2.058661 2.137901 2.320221 1.989497 2.171454 2.055574 1.836357 2.161368 2.358182 2.322209 2.215443 2.237232 2.718958 1.875229 2.246237 1.890790 2.227184 2.134935 1.981811 2.146950 1.876386 3.195766 2.800066 2.696098 3.250683 1.981683 2.185053 1.961019 2.241889 1.497552 2.400951 1.650602 1.751582 2.093973 2.133785 2.395304 2.120511 2.277633 2.158997 2.521976 2.482696 2.620037 2.424942 2.728510 2.567053 2.665208 3.078326 2.801387 3.014478 3.030300 2.912315 2.928272 2.869582 2.952430 3.050235 2.852967 2.924614 2.894185 3.001825 3.176497 3.132968 3.156829 3.123413 3.115724 3.044469 3.008517 2.780994 2.803001 2.693379 2.721853 2.852976 2.776010 2.624339 2.726448 2.702862 2.836050 2.867084 2.801566 2.727837 2.757562 2.899614 2.792608 2.797524 2.862086 2.842343 2.702787 2.866582 3.014712 2.977400 3.289341 3.388973 3.067907 3.093497 3.013323 3.574209 3.249727 5.091446 57.411870 57.413233 57.408747 57.412236 57.412339 57.409155 57.406981 57.417611 57.417706 57.400211 57.402633 57.398954 57.403926 57.392664 57.364376 57.383386 57.391688 57.398375 57.393444 57.397434 57.398584 57.385375 57.378808 80.071031 80.071496 105.844255</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.069740737657D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10591.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T06:33:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        z3="-2.29965738"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.97597617"
                        y3="2.75942929"
                        z3="0.3435621"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.66710458"
                        y3="2.20336346"
                        z3="0.23974823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.48369185"
                        y3="1.13125142"
                        z3="0.37479323"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.52613498"
                        y3="2.20964427"
                        z3="0.65693852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.42849934"
                        y3="-1.99640341"
                        z3="-0.42587519"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.0008569"
                        y3="2.17085544"
                        z3="0.63676604"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.91792654"
                        y3="-2.01961448"
                        z3="-0.50402055"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.88969431"
                        y3="2.1300133"
                        z3="-0.59593087"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.85869781"
                        y3="-2.03609341"
                        z3="0.63272247"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.36467513"
                        y3="2.10361574"
                        z3="-0.64431762"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.33227221"
                        y3="-2.08547314"
                        z3="0.54884446"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.45155487"
                        y3="-0.86653683"
                        z3="0.1173313"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-9.46555046"
                        y3="0.81715277"
                        z3="-0.33530325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.25889999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178748</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26N2O)]</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="1.7734"
                        y3="-1.98462"
                        z3="-0.3646"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.12012"
                        y3="0.20226"
                        z3="0.14936"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-8.93814"
                        y3="-0.01572"
                        z3="-0.09174"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.54686"
                        y3="-0.29137"
                        z3="-0.02087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.97307"
                        y3="-1.06072"
                        z3="-0.16845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.3584"
                        y3="0.8545"
                        z3="1.37078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.30945"
                        y3="1.17979"
                        z3="-1.14633"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.49161"
                        y3="-1.5147"
                        z3="-0.19694"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.87219"
                        y3="0.4011"
                        z3="1.34379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.82443"
                        y3="0.72754"
                        z3="-1.17811"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.28189"
                        y3="-0.38132"
                        z3="1.19199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.23209"
                        y3="-0.05645"
                        z3="-1.32341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.61359"
                        y3="1.86063"
                        z3="0.21575"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07855"
                        y3="-0.78424"
                        z3="-0.08959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.30011"
                        y3="0.10446"
                        z3="0.11342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.04869"
                        y3="1.27796"
                        z3="0.40114"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.99721"
                        y3="-1.09355"
                        z3="-0.19857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.45389"
                        y3="1.25804"
                        z3="0.3762"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.4051"
                        y3="-1.09259"
                        z3="-0.22386"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.17364"
                        y3="0.07084"
                        z3="0.05982"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.65999"
                        y3="0.05031"
                        z3="0.02503"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.41368"
                        y3="1.20758"
                        z3="-0.31978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.39549"
                        y3="-1.12959"
                        z3="0.33048"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.8190"
                        y3="1.19488"
                        z3="-0.36072"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.80047"
                        y3="-1.15983"
                        z3="0.2954"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.54246"
                        y3="0.00615"
                        z3="-0.05294"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.62415"
                        y3="-1.94773"
                        z3="-0.2962"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.56822"
                        y3="1.34163"
                        z3="2.34363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.48456"
                        y3="1.89942"
                        z3="-1.97052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.25614"
                        y3="-2.0250"
                        z3="-1.14872"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.29452"
                        y3="-2.2499"
                        z3="0.60599"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.66989"
                        y3="-0.3029"
                        z3="2.17494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.22362"
                        y3="1.28783"
                        z3="1.50713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.16631"
                        y3="1.61596"
                        z3="-1.08225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.58826"
                        y3="0.25289"
                        z3="-2.15064"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.12128"
                        y3="-1.10003"
                        z3="2.02034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.34392"
                        y3="-0.06632"
                        z3="1.23133"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.29414"
                        y3="0.26102"
                        z3="-1.32409"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.03399"
                        y3="-0.5425"
                        z3="-2.29966"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.97598"
                        y3="2.75943"
                        z3="0.34356"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.66711"
                        y3="2.20336"
                        z3="0.23975"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.48369"
                        y3="1.13125"
                        z3="0.37479"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.52614"
                        y3="2.20964"
                        z3="0.65694"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.4285"
                        y3="-1.9964"
                        z3="-0.42588"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.00086"
                        y3="2.17085"
                        z3="0.63677"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.91793"
                        y3="-2.01961"
                        z3="-0.50402"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.88969"
                        y3="2.13001"
                        z3="-0.59593"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.8587"
                        y3="-2.03609"
                        z3="0.63272"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.36468"
                        y3="2.10362"
                        z3="-0.64432"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.33227"
                        y3="-2.08547"
                        z3="0.54884"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.45156"
                        y3="-0.86654"
                        z3="0.11733"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-9.46555"
                        y3="0.81715"
                        z3="-0.3353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C 23 H 26 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.25889999999976</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/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/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-9035.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=000178748-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178748</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 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="52">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000473 0.000062 0.080103 0.023937</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.942009e-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">2143.8004484708</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26N2O</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="-1.642329"
                                 y3="2.007755"
                                 z3="-0.284698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.000566"
                                 y3="-0.202515"
                                 z3="0.135094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="9.058952"
                                 y3="-0.024688"
                                 z3="-0.085409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.42461"
                                 y3="0.310147"
                                 z3="-0.016319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.846781"
                                 y3="1.097287"
                                 z3="-0.133189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.243615"
                                 y3="-0.885639"
                                 z3="1.322597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.19299"
                                 y3="-1.102228"
                                 z3="-1.206158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.36305"
                                 y3="1.544646"
                                 z3="-0.140442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.755139"
                                 y3="-0.438945"
                                 z3="1.316827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.705712"
                                 y3="-0.656464"
                                 z3="-1.216761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.160742"
                                 y3="0.361356"
                                 z3="1.196312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.109264"
                                 y3="0.145108"
                                 z3="-1.33071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.502282"
                                 y3="-1.839694"
                                 z3="0.124932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.953784"
                                 y3="0.798161"
                                 z3="-0.062095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.420175"
                                 y3="-0.110369"
                                 z3="0.104956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.162561"
                                 y3="-1.298918"
                                 z3="0.342569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.123609"
                                 y3="1.096487"
                                 z3="-0.154268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.567874"
                                 y3="-1.284975"
                                 z3="0.320047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.531509"
                                 y3="1.089574"
                                 z3="-0.178045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.293904"
                                 y3="-0.088845"
                                 z3="0.055987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.780381"
                                 y3="-0.074278"
                                 z3="0.023742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.528779"
                                 y3="-1.219343"
                                 z3="-0.369882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.521316"
                                 y3="1.087643"
                                 z3="0.380636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.934202"
                                 y3="-1.211923"
                                 z3="-0.408698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.926474"
                                 y3="1.112337"
                                 z3="0.34843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.663131"
                                 y3="-0.041224"
                                 z3="-0.049112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.493294"
                                 y3="1.992229"
                                 z3="-0.223247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.457119"
                                 y3="-1.41325"
                                 z3="2.273288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.370594"
                                 y3="-1.784728"
                                 z3="-2.060826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.123819"
                                 y3="2.094369"
                                 z3="-1.069058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.163376"
                                 y3="2.24351"
                                 z3="0.693682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.550439"
                                 y3="0.227504"
                                 z3="2.177811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.111191"
                                 y3="-1.335127"
                                 z3="1.442447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.052123"
                                 y3="-1.551477"
                                 z3="-1.158628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.465917"
                                 y3="-0.141472"
                                 z3="-2.167637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.997648"
                                 y3="1.042831"
                                 z3="2.055088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.224365"
                                 y3="0.050268"
                                 z3="1.220863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.172872"
                                 y3="-0.16672"
                                 z3="-1.346251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.907489"
                                 y3="0.671844"
                                 z3="-2.28485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.869293"
                                 y3="-2.746349"
                                 z3="0.214525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.55751"
                                 y3="-2.177862"
                                 z3="0.132967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.36903"
                                 y3="-1.138538"
                                 z3="0.319818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.63506"
                                 y3="-2.238151"
                                 z3="0.557342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.559676"
                                 y3="2.011147"
                                 z3="-0.343009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.109968"
                                 y3="-2.210916"
                                 z3="0.54156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.049288"
                                 y3="2.025248"
                                 z3="-0.417366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.000592"
                                 y3="-2.126364"
                                 z3="-0.686164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.988631"
                                 y3="1.982934"
                                 z3="0.721144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.475734"
                                 y3="-2.110292"
                                 z3="-0.730668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.462527"
                                 y3="2.023505"
                                 z3="0.642174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.576307"
                                 y3="0.813736"
                                 z3="0.160757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.582551"
                                 y3="-0.848898"
                                 z3="-0.364118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.25889999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8903274 0.0599596 0.0583598</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 16324 LenP2D= 50729.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 4.44D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 290 291 292 292 292 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.87743433425</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.04253550387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165101169622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.18169968340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139164179534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.12636083025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.055338853155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.28631492960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.159954099355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.37549191262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089176983020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38476743667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009275524046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38560812229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840685624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38574932218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141199888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38578738971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038067535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38578688266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000507053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38579832148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011438819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38579161440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006707079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580004254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008428141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580039851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580039995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580040013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580040014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.38580040022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-1075.38580040</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069740816092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.788119687320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.499192622357e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314950 IEndB=      314950 NGot=   402653184 MDV=   402452531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402452531 LenY=   402354746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652348 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.08D+03 2.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.88D+02 3.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 6.70D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 6.59D-04 2.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 8.41D-08 1.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 7.38D-12 3.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.32D-15 4.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 738 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 293.16 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">490.545 -5.892 231.352 -2.264 3.043 157.570</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">758.786 -19.941 496.848 -4.703 2.501 263.924</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">PT9453.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T07:13:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.72922 -14.03536 -14.00702 -9.99369 -9.94715 -9.94524 -9.91708 -9.90440 -9.90326 -9.90067 -9.89969 -9.89847 -9.89831 -9.89823 -9.89683 -9.89620 -9.89607 -9.89533 -9.89499 -9.89393 -9.89321 -9.89008 -9.88922 -9.88522 -9.88477 -9.87946 -0.94256 -0.85549 -0.83822 -0.79016 -0.77300 -0.75085 -0.70862 -0.69472 -0.69105 -0.68485 -0.67194 -0.66534 -0.64102 -0.60158 -0.59735 -0.58382 -0.56270 -0.54672 -0.54137 -0.52414 -0.52340 -0.51601 -0.50256 -0.48221 -0.47280 -0.46825 -0.46328 -0.44236 -0.42398 -0.40232 -0.40175 -0.39909 -0.39684 -0.38798 -0.38631 -0.38465 -0.37585 -0.37165 -0.36820 -0.36113 -0.35953 -0.35591 -0.35091 -0.34796 -0.34427 -0.34182 -0.33698 -0.33503 -0.31558 -0.30376 -0.30341 -0.29053 -0.28692 -0.28579 -0.28491 -0.28272 -0.28112 -0.27579 -0.25606 -0.25072 -0.24139 -0.24113 -0.21950 -0.21724 -0.19594 -0.19282 -0.15855</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.05061 -0.03359 -0.02507 -0.01495 0.02261 0.04103 0.05795 0.07708 0.09420 0.09902 0.10112 0.10163 0.10424 0.10612 0.11012 0.11681 0.11973 0.12402 0.13030 0.13380 0.13853 0.13986 0.14358 0.14909 0.15645 0.15827 0.16160 0.16247 0.16956 0.17430 0.17824 0.17916 0.18668 0.19089 0.19277 0.19494 0.19752 0.20231 0.20273 0.20740 0.21634 0.22301 0.22337 0.22754 0.23018 0.23048 0.23054 0.23996 0.24722 0.24968 0.26400 0.27087 0.27612 0.27698 0.28009 0.28236 0.29235 0.29297 0.29708 0.30238 0.30773 0.31063 0.31248 0.31591 0.32037 0.32383 0.33306 0.33850 0.33983 0.35027 0.35167 0.35370 0.35821 0.36070 0.36776 0.36869 0.37820 0.38182 0.38735 0.39192 0.39419 0.39685 0.40178 0.40439 0.41512 0.41994 0.42618 0.42831 0.43345 0.43948 0.44950 0.45153 0.45354 0.45972 0.46210 0.46614 0.47014 0.47272 0.47920 0.48285 0.49460 0.49551 0.49907 0.50562 0.51131 0.51163 0.51537 0.52140 0.53119 0.53713 0.54024 0.54554 0.56108 0.57875 0.58013 0.59017 0.61112 0.62444 0.64455 0.64707 0.65457 0.66323 0.66419 0.67657 0.68906 0.68918 0.70760 0.71596 0.72682 0.72908 0.76112 0.77552 0.78772 0.80209 0.80588 0.80930 0.81125 0.83998 0.85089 0.86992 0.88609 0.89892 0.90651 0.92568 0.93914 0.94484 0.94842 0.95587 0.96491 0.96738 0.97747 0.98496 0.99151 1.01268 1.03553 1.04187 1.04460 1.04607 1.05640 1.06715 1.07452 1.08125 1.09800 1.11822 1.14039 1.14481 1.14577 1.16673 1.18770 1.19545 1.20135 1.20759 1.20875 1.22061 1.22646 1.24034 1.24408 1.25157 1.28826 1.33257 1.33972 1.35898 1.37712 1.38494 1.41212 1.41899 1.45439 1.46898 1.47198 1.48409 1.51451 1.55556 1.74062 22.28315 22.42973 22.44501 22.54427 22.55574 22.58407 22.58974 22.59353 22.60225 22.61139 22.63616 22.63815 22.67777 22.68203 22.69053 22.69255 22.70630 22.71973 22.72657 22.72872 22.74405 22.78388 22.81127 31.49313 31.53029 41.57343</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O 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="52">-0.242429 -0.446512 -0.695839 0.214744 -0.100297 -0.099000 -0.099683 -0.524672 -0.515296 -0.516341 -0.450187 -0.449577 -0.448717 0.107731 0.492500 -0.489056 -0.369675 -0.385540 -0.398198 0.372225 0.355019 -0.381214 -0.380182 -0.434130 -0.435214 0.499025 0.200372 0.200298 0.201073 0.232197 0.222308 0.222857 0.175812 0.186412 0.222928 0.198306 0.196510 0.196238 0.198703 0.189309 0.200920 0.295572 0.214380 0.304868 0.232123 0.232341 0.227827 0.231820 0.213544 0.214556 0.304915 0.304327</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O 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="26">-0.242429 -0.150940 -0.086597 0.214744 0.100075 0.101298 0.101390 -0.070166 -0.116627 -0.107001 -0.055370 -0.054636 -0.058489 0.107731 0.492500 -0.274675 -0.064807 -0.153417 -0.165858 0.372225 0.355019 -0.153387 -0.148362 -0.220586 -0.220658 0.499025</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.91784513e-01 -1.31146289e+00 1.86506954e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.90545352e+02 -5.89212662e+00 2.31352446e+02 -2.26355141e+00 3.04348775e+00 1.57569966e+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">-11.7183 -0.5752 -0.0011 -0.0004 0.0011 6.9876 19.0243 27.7793 43.3819</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">16.7766 22.6878 42.3889 47.0135 64.3498 81.0424 94.4099 133.2663 150.4362 185.8239 209.6689 261.7901 291.6850 296.1585 314.4718 325.5812 340.5055 346.4811 361.7676 368.9619 381.0850 394.9476 404.3516 410.4298 412.1433 413.7059 424.6995 432.0430 444.7343 470.2663 515.9333 547.8184 550.4694 629.0227 631.6143 638.5200 641.4171 642.1600 655.2178 686.9691 696.0881 723.3025 743.1856 755.1424 787.4203 808.3078 812.9557 816.0741 817.8795 822.5886 830.5847 844.4277 862.7429 866.4265 868.7844 873.3408 902.2505 938.1267 938.4098 943.1464 945.1378 951.2380 966.9348 972.1524 978.3109 985.7493 989.4970 1004.4166 1017.6524 1024.8179 1040.5932 1051.4069 1053.7336 1059.1830 1101.0750 1102.4304 1106.5075 1109.2866 1115.6233 1126.4695 1135.0349 1175.5930 1183.1363 1190.4935 1199.9410 1207.0838 1250.8818 1256.3950 1267.0145 1284.4909 1287.9822 1293.4605 1293.7039 1303.0401 1304.1239 1312.0012 1314.0362 1316.8948 1322.1236 1325.0710 1341.0164 1344.1595 1348.8662 1352.1793 1357.1495 1362.0786 1375.8792 1418.3130 1439.3786 1445.8041 1452.0821 1460.1280 1463.1678 1466.2626 1482.4018 1491.1567 1497.8706 1535.6117 1569.6334 1584.2994 1602.9183 1622.7360 1633.6845 1644.6481 2949.0842 2961.3660 2961.7105 2965.3559 2966.1586 2989.4058 2992.7385 2998.0102 3009.1293 3017.3196 3019.6615 3024.1478 3028.0856 3030.3863 3056.8139 3103.6880 3114.0029 3116.4696 3135.8662 3140.4831 3143.9461 3148.0423 3195.2305 3520.8871 3567.3058 3707.7392</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.5305 4.2393 4.7531 5.8411 4.3542 4.5262 4.6922 5.0808 5.2252 4.1409 3.7909 4.0615 4.4823 1.9876 3.2718 2.5383 3.4174 1.3910 3.9368 1.0353 3.7556 4.7478 4.7987 2.8408 2.4920 2.5787 1.8169 2.0561 3.2367 2.5157 2.6218 6.2698 2.2487 6.4554 1.2312 3.6219 4.0771 6.1152 4.8011 4.9230 7.9654 3.3921 3.5769 4.8829 4.1050 2.8004 1.3475 2.6154 1.6928 3.3991 1.6770 4.9022 1.5299 1.5860 1.5771 1.5695 4.9006 2.0074 1.4306 1.4090 2.0587 1.3614 2.2452 2.2129 2.3488 5.3594 1.3441 2.9351 1.4362 2.4730 1.9150 1.7842 1.8165 4.5250 1.4976 1.3726 1.3930 1.0313 1.0432 1.3936 1.2550 1.5678 1.2095 1.1058 1.3663 1.5562 1.5273 1.7321 1.9110 1.7980 1.8205 1.8414 2.4145 1.6507 1.8183 1.4741 1.5357 1.5583 3.2908 1.3252 1.4507 1.4939 2.4276 1.5562 1.5663 1.5470 6.2828 3.7898 3.8225 1.0906 1.0907 1.0950 1.0961 1.0939 1.1415 1.9563 2.7070 3.2678 5.7466 7.4382 4.2023 6.1329 2.0073 1.9442 1.0631 1.0624 1.0623 1.0617 1.0612 1.0725 1.0838 1.0776 1.0798 1.0997 1.1014 1.1021 1.1011 1.1019 1.1016 1.0884 1.0873 1.0872 1.0917 1.0940 1.0944 1.0954 1.0944 1.0753 1.0448 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0008 0.0013 0.0050 0.0076 0.0106 0.0175 0.0246 0.0532 0.0697 0.0842 0.0982 0.1640 0.2247 0.1027 0.1906 0.1585 0.2334 0.0984 0.3036 0.0830 0.3213 0.4363 0.4623 0.2819 0.2494 0.2600 0.1931 0.2261 0.3772 0.3278 0.4112 1.1086 0.4015 1.5049 0.2894 0.8700 0.9883 1.4857 1.2144 1.3688 2.2740 1.0456 1.1640 1.6405 1.4996 1.0780 0.5247 1.0262 0.6672 1.3551 0.6816 2.0595 0.6709 0.7015 0.7013 0.7053 2.3505 1.0409 0.7423 0.7384 1.0835 0.7258 1.2368 1.2322 1.3245 3.0683 0.7754 1.7446 0.8763 1.5303 1.2218 1.1621 1.1883 2.9910 1.0697 0.9829 1.0049 0.7477 0.7650 1.0419 0.9526 1.2766 0.9975 0.9234 1.1591 1.3360 1.4080 1.6110 1.8075 1.7479 1.7793 1.8151 2.3810 1.6513 1.8221 1.4951 1.5624 1.5922 3.3892 1.3709 1.5371 1.5902 2.6023 1.6764 1.6998 1.6910 7.0076 4.4918 4.6660 1.3431 1.3550 1.3755 1.3826 1.3856 1.4779 2.5629 3.5783 4.5402 8.3418 10.9999 6.3616 9.5151 3.1565 3.0984 5.4476 5.4892 5.4901 5.5007 5.5008 5.6469 5.7190 5.7067 5.7605 5.8988 5.9173 5.9384 5.9488 5.9622 6.0649 6.1772 6.2122 6.2215 6.3252 6.3570 6.3735 6.3958 6.5832 7.8538 7.8337 8.9421</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.0055 1.4402 0.5342 1.7535 3.2114 3.4366 1.1829 0.8251 0.2512 1.6510 3.7823 2.2994 1.7148 0.0239 1.4920 3.4880 44.1545 281.3346 4.5079 1.0306 0.9512 0.4161 2.8377 1.3252 0.4633 1.3527 0.1164 0.1899 0.6822 1.5628 35.3177 1.2483 6.5363 1.7152 41.1306 0.9141 0.5886 1.1265 19.6332 0.2757 2.2713 2.2002 0.4760 1.4762 1.4791 1.5638 0.3784 14.0228 93.2559 29.6982 17.0436 3.5556 25.8443 0.0685 0.1033 0.1434 17.2402 0.2770 1.8627 0.2910 5.3975 0.4777 4.5276 5.5322 19.7308 1.9742 2.7592 0.2681 0.3673 0.5024 0.2001 0.0448 0.2577 13.4661 4.8385 3.2994 1.4487 0.5529 0.9473 15.0751 14.4940 41.4300 2.2600 41.0266 47.1682 9.0965 4.7288 29.0667 26.8750 0.1962 1.3797 0.8843 0.8250 40.9120 14.7923 59.4877 5.9414 13.7707 68.4849 0.0537 2.3256 2.4492 77.0953 32.0966 0.4665 5.3167 23.0789 46.0565 18.4452 0.9014 2.5484 13.3775 12.1975 23.4339 21.9102 79.3053 860.5764 1.5268 38.8835 70.8561 88.3905 2.2583 7.4043 441.4021 43.1156 47.8207 29.2423 34.6250 26.5267 59.3278 130.7010 129.1732 46.6463 8.6299 8.5194 34.2041 78.1683 92.4534 32.5554 35.6752 10.6523 46.9451 7.3758 23.5416 27.0782 4.1212 4.6587 10.2533 121.9701 20.1455</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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>
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.25889999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26N2O/c24-20-5-1-18(2-6-20)19-3-7-21(8-4-19)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,25H,9-14,24H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,19,24,25,16,17,11,12,13,8,9,10,5,6,7,21,20,26,15,14,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13,14)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s4;s2;s15;s15;s16;s17;s18s19;s20;s21;s21;s22;s23;s3s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s18;s19;s22;s23;s24;s25;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
