<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.56326"
                        y3="-1.75947"
                        z3="-0.91573"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.31799"
                        y3="1.11681"
                        z3="1.84055"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.3883"
                        y3="0.6137"
                        z3="-0.30981"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.36063"
                        y3="1.79836"
                        z3="1.12429"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.10603"
                        y3="5.33825"
                        z3="-1.54333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.41533"
                        y3="-3.34736"
                        z3="-0.24359"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.49915"
                        y3="-2.66031"
                        z3="0.59824"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01195"
                        y3="-2.93748"
                        z3="0.21705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.90626"
                        y3="-3.00332"
                        z3="0.09268"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08032"
                        y3="-3.57279"
                        z3="-0.65089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.98828"
                        y3="-2.30648"
                        z3="0.9298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.47232"
                        y3="-3.07156"
                        z3="-0.27312"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.39227"
                        y3="-2.64006"
                        z3="0.43044"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.51835"
                        y3="-0.91279"
                        z3="-0.35484"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.15942"
                        y3="-0.05783"
                        z3="0.70731"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.79346"
                        y3="-0.15228"
                        z3="1.32395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.78695"
                        y3="-0.86278"
                        z3="-0.94353"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.09974"
                        y3="0.86087"
                        z3="1.17122"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.38134"
                        y3="0.92434"
                        z3="0.58272"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.72142"
                        y3="0.06133"
                        z3="-0.48085"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.00119"
                        y3="2.0875"
                        z3="0.90083"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.90191"
                        y3="1.89272"
                        z3="-0.18392"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.52976"
                        y3="3.35616"
                        z3="1.14082"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.23424"
                        y3="2.95666"
                        z3="-1.02259"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.69484"
                        y3="4.23592"
                        z3="-0.75688"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.18605"
                        y3="4.43485"
                        z3="0.32369"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.15677"
                        y3="0.29853"
                        z3="-1.49935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.55119"
                        y3="-3.09876"
                        z3="-1.31369"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.52883"
                        y3="-4.44676"
                        z3="-0.17713"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.34933"
                        y3="-1.56196"
                        z3="0.58818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.39639"
                        y3="-2.9602"
                        z3="1.65929"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.90234"
                        y3="-1.82402"
                        z3="0.17882"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.86753"
                        y3="-3.2168"
                        z3="1.27783"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.00969"
                        y3="-2.71204"
                        z3="-0.96978"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.06051"
                        y3="-4.09919"
                        z3="0.11916"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.04713"
                        y3="-4.67593"
                        z3="-0.57254"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.10331"
                        y3="-3.33214"
                        z3="-1.72025"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.88964"
                        y3="-2.60191"
                        z3="1.99288"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.83378"
                        y3="-1.20974"
                        z3="0.90773"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.61988"
                        y3="-2.97127"
                        z3="0.81341"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.27665"
                        y3="-3.69126"
                        z3="-0.7043"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.15627"
                        y3="-2.13841"
                        z3="1.03506"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.5922"
                        y3="-3.71654"
                        z3="0.47722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.53737"
                        y3="-2.32461"
                        z3="-0.60878"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.80735"
                        y3="-0.75466"
                        z3="2.25454"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.04195"
                        y3="-0.57437"
                        z3="0.6092"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.02368"
                        y3="-1.53546"
                        z3="-1.76608"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.82761"
                        y3="1.5251"
                        z3="1.99166"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.70892"
                        y3="0.10618"
                        z3="-0.93164"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.10462"
                        y3="2.06621"
                        z3="0.49556"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.00256"
                        y3="2.59385"
                        z3="1.63465"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.20898"
                        y3="3.49188"
                        z3="1.98245"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.92023"
                        y3="2.82049"
                        z3="-1.85005"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.58859"
                        y3="5.41971"
                        z3="0.53524"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.46339"
                        y3="5.12955"
                        z3="-2.46329"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.49899"
                        y3="6.14441"
                        z3="-1.54131"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.08401"
                        y3="0.87723"
                        z3="-1.51316"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.55158"
                        y3="0.46358"
                        z3="-2.39512"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.35955"
                        y3="-0.7725"
                        z3="-1.35454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 32 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2469999999998</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/C22H32N2O3/c1-3-4-5-6-7-8-13-26-20-11-9-18(23)14-17(20)16-27-21-12-10-19(24)15-22(21)25-2/h9-12,14-15H,3-8,13,16,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,27,11,9,7,6,8,10,20,26,17,23,12,18,24,16,15,19,25,14,21,22,4,5,3,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:59OOONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s14;s2s15;s14;s15;s4s18;s17s19;s2;s3s21;s21;s22;s5s24;s23s25;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s18;s20;s4;s4;s23;s24;s26;s5;s5;s27;s27;s27;/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-25407.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=000201322.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000201322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">12 14 16 21 22 27 19 50 51 25 55 56 7 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 40 41 42 43 44 15 17 16 18 45 46 20 47 19 48 20 49 22 23 24 26 52 25 53 26 54 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4638 1.3942 1.4504 1.3882 1.3742 1.4508 1.4199 1.0102 1.0107 1.4152 1.0088 1.0092 1.5347 1.5329 1.107 1.1072 1.534 1.1086 1.1074 1.533 1.1195 1.1064 1.5353 1.1065 1.107 1.527 1.1064 1.1114 1.527 1.1078 1.1078 1.1011 1.1031 1.0959 1.0959 1.0957 1.4099 1.3994 1.5017 1.3941 1.1086 1.1197 1.3933 1.0886 1.4117 1.0901 1.4112 1.0865 1.4234 1.3961 1.3949 1.3962 1.09 1.4135 1.0834 1.4083 1.0848 1.0931 1.0936 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">12 16 22 19 19 50 25 25 55 7 7 7 8 8 28 6 6 6 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 1 1 1 10 10 40 11 11 11 42 42 43 1 1 15 14 14 16 2 2 2 15 15 45 14 14 20 15 15 19 4 4 18 17 17 19 2 2 22 3 3 21 21 21 26 22 22 25 5 5 24 23 23 25 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 4 4 4 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 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 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">14 21 27 50 51 51 55 56 56 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 10 40 41 40 41 41 42 43 44 43 44 44 15 17 17 16 18 18 15 45 46 45 46 46 20 47 47 19 48 48 18 20 20 19 49 49 22 23 23 21 24 24 26 52 52 25 53 53 24 26 26 25 54 54 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">114.2233 116.4937 117.6965 115.7052 115.6413 111.4999 116.6535 116.5108 112.3451 111.2232 110.0626 109.8276 110.048 109.9566 105.5713 111.5245 110.0674 109.8041 110.0302 109.8974 105.3355 111.8006 110.2026 109.8837 108.8506 110.1937 105.7271 111.4247 110.08 109.9554 109.7665 109.7592 105.6964 111.9279 110.5937 109.7125 109.7009 108.5174 106.2046 111.748 109.8435 109.8888 109.7205 109.7545 105.7078 104.0196 110.0731 106.6577 113.3403 112.5566 109.8255 111.1347 111.6143 111.6549 107.3933 107.4086 107.4058 119.7972 118.2608 121.7357 120.1835 118.5924 121.2224 112.9193 100.4027 109.7056 111.5596 111.8443 109.8404 119.4718 119.5308 120.9905 120.2165 118.9213 120.8622 119.6563 119.8454 120.3611 119.6197 119.9466 120.4301 124.4504 115.57 119.7382 114.9089 124.7863 120.3045 120.5207 118.8731 120.6035 119.1009 120.9422 119.929 119.3149 119.8762 120.7159 119.598 119.7316 120.6648 110.1616 110.2239 101.6125 112.2832 111.154 110.911</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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">14 14 14 12 12 21 21 21 16 16 27 27 22 22 22 50 50 51 51 55 55 56 56 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 1 1 17 17 1 1 15 15 14 14 14 18 18 18 14 14 16 16 14 14 47 47 15 15 48 48 4 4 18 18 2 2 23 23 2 2 22 22 3 3 21 21 21 21 52 52 22 22 53 53 5 5 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 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="140">12 12 12 14 14 16 16 16 21 21 22 22 27 27 27 19 19 19 19 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">10 40 41 15 17 15 45 46 22 23 21 24 57 58 59 18 20 18 20 24 26 24 26 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 16 18 16 18 20 47 20 47 2 45 46 2 45 46 19 48 19 48 19 49 19 49 4 20 4 20 17 49 17 49 3 24 3 24 26 52 26 52 25 53 25 53 25 54 25 54 5 26 5 26 23 54 23 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-158.6391 -36.9031 82.1909 89.5018 -95.6259 -69.6593 171.4425 55.8295 -53.7792 131.9013 171.3961 -8.7986 64.9787 -59.4751 -177.1221 157.8742 -26.3685 24.8546 -159.3881 23.7149 -159.7651 160.2459 -23.2342 -176.7801 -54.3638 61.1553 -54.5492 67.8671 -176.6138 61.2659 -176.3177 -60.7987 177.7329 56.5357 -59.5823 55.4936 -65.7037 178.1783 -60.3881 178.4147 62.2966 179.5723 57.5503 -58.501 57.1346 -64.8874 179.0613 -58.4169 179.5612 63.5098 -175.0078 62.3446 -54.483 -53.0307 -175.6784 67.494 62.4844 -60.1633 -176.9909 -179.8512 58.1309 -57.7585 -57.6482 -179.6661 64.4445 58.1086 -63.9093 -179.7986 79.1686 -40.3712 -165.7666 -157.6775 82.7828 -42.6126 -42.0491 -161.5888 73.0158 -179.9583 -60.0978 60.1345 -57.8697 61.9907 -177.777 57.8719 177.7323 -62.0354 -6.0247 174.4364 179.2864 -0.2526 -174.2096 4.8384 0.5579 179.606 149.581 -98.2185 25.255 -30.8924 81.3081 -155.2184 0.0302 -179.9485 -179.5037 0.5176 -0.6318 -179.94 -179.6656 1.0262 175.6185 -0.1164 -4.4032 179.8618 -175.3069 3.9979 0.42 179.7248 4.4197 -175.3952 178.5176 -1.2972 174.7229 -4.6784 0.1167 -179.2846 -177.9982 0.0805 1.7973 179.8761 0.5213 -178.6254 179.9122 0.7655 175.3312 -1.1589 -2.7674 -179.2575 -176.4717 2.6669 -0.0012 179.1374</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">315</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 25651 NPrTT= 128934 LenC2= 21164 LenP2D= 63032.</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= 334 RedAO= T EigKep= 3.93D-04 NBF= 334</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 315</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="305">2.80557 2.69651 2.81487 2.67620 2.65867 2.76295 2.64492 1.91819 1.91830 2.64749 1.91772 1.91790 2.92036 2.91963 2.09807 2.09897 2.92005 2.09902 2.09940 2.91864 2.09163 2.09919 2.92127 2.09815 2.09804 2.89222 2.09762 2.09348 2.91792 2.09648 2.09677 2.10131 2.09811 2.08942 2.09091 2.09104 2.68525 2.66947 2.87429 2.66914 2.08864 2.08312 2.66004 2.07050 2.68621 2.07300 2.69351 2.07299 2.69797 2.66067 2.66955 2.66417 2.06860 2.69099 2.06964 2.68414 2.07126 2.09336 2.09377 2.07808 1.98621 2.03715 2.05313 2.10908 2.10738 2.06652 2.11367 2.10340 2.06544 1.97847 1.90579 1.90453 1.90815 1.90870 1.85407 1.98146 1.90428 1.90601 1.90491 1.90558 1.85752 1.96753 1.92231 1.90807 1.89721 1.90695 1.85853 1.97836 1.90862 1.90731 1.90636 1.90532 1.85373 1.98347 1.91468 1.91480 1.88442 1.89545 1.86723 1.97286 1.90462 1.90500 1.91152 1.91143 1.85464 1.88272 1.91013 1.90131 1.93793 1.94186 1.88952 1.94744 1.93628 1.93697 1.88117 1.88155 1.87762 2.10933 2.07609 2.09728 2.10972 2.07396 2.09951 1.96574 1.78828 1.92332 1.94014 1.93376 1.90729 2.10692 2.07069 2.10544 2.12204 2.06353 2.09737 2.10598 2.10580 2.07140 2.09472 2.09540 2.09305 2.14329 2.06929 2.06638 2.02559 2.15675 2.10079 2.12644 2.05349 2.10324 2.10457 2.10069 2.07788 2.09667 2.10981 2.07670 2.09119 2.09539 2.09656 1.94124 1.94373 1.83511 1.91363 1.91577 1.91289 3.11105 -1.06177 1.00108 1.53575 -1.63925 -1.30453 2.89271 0.86454 -1.09978 2.14206 -3.13101 -0.00152 1.06231 -1.07795 3.13484 3.12755 -0.01121 0.00852 -3.13023 0.02359 -3.12344 3.12480 -0.02223 3.10422 -1.05031 0.97344 -1.04709 1.08156 3.10532 0.97255 3.10120 -1.15823 3.12334 1.00108 -1.03527 0.99278 -1.12948 3.11735 -1.03050 3.13043 1.09407 3.13582 1.00426 -1.01810 1.00751 -1.12405 3.13678 -1.01635 3.13527 1.11292 3.10480 0.99357 -1.05284 -1.04196 3.13000 1.08359 0.97959 -1.13164 3.10514 3.13462 1.00308 -1.01686 -1.01574 3.13590 1.11595 1.00425 -1.12730 3.13594 1.10724 -0.98567 -3.09151 -3.04784 1.14244 -0.96340 -1.02903 -3.12194 1.05541 3.14061 -1.04469 1.04176 -1.01490 1.08298 -3.11375 1.01251 3.11040 -1.08633 -0.02645 3.11689 -3.13423 0.00911 -3.11299 0.01092 -0.00457 3.11934 2.49395 -1.79375 0.33064 -0.64942 1.34607 -2.81273 -0.00563 -3.12380 3.13770 0.01953 -0.00366 3.13167 -3.12721 0.00812 -3.14122 -0.00241 -0.02350 3.11531 -3.13731 0.01054 0.00707 -3.12827 0.06551 -3.06440 3.10702 -0.02289 3.05203 -0.08434 0.00621 -3.13016 -3.10901 0.02198 0.01999 -3.13221 0.01355 -3.13850 -3.13342 -0.00228 3.13622 -0.00004 0.00509 -3.13117 3.13043 -0.00070 -0.01653 3.13552</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">0.000024 0.000005 0.003313 0.000807</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">-3.507195e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">12 14 16 21 22 27 19 50 51 25 55 56 7 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 40 41 42 43 44 15 17 16 18 45 46 20 47 19 48 20 49 22 23 24 26 52 25 53 26 54 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4846 1.4269 1.4895 1.4162 1.4069 1.4621 1.3996 1.0151 1.0151 1.401 1.0148 1.0149 1.5454 1.545 1.1103 1.1107 1.5452 1.1108 1.111 1.5445 1.1068 1.1108 1.5459 1.1103 1.1102 1.5305 1.11 1.1078 1.5441 1.1094 1.1096 1.112 1.1103 1.1057 1.1065 1.1065 1.421 1.4126 1.521 1.4124 1.1053 1.1023 1.4076 1.0957 1.4215 1.097 1.4253 1.097 1.4277 1.408 1.4127 1.4098 1.0947 1.424 1.0952 1.4204 1.0961 1.1078 1.108 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">12 16 22 19 19 50 25 25 55 7 7 7 8 8 28 6 6 6 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 1 1 1 10 10 40 11 11 11 42 42 43 1 1 15 14 14 16 2 2 2 15 15 45 14 14 20 15 15 19 4 4 18 17 17 19 2 2 22 3 3 21 21 21 26 22 22 25 5 5 24 23 23 25 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 4 4 4 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 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 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">14 21 27 50 51 51 55 56 56 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 10 40 41 40 41 41 42 43 44 43 44 44 15 17 17 16 18 18 15 45 46 45 46 46 20 47 47 19 48 48 18 20 20 19 49 49 22 23 23 21 24 24 26 52 52 25 53 53 24 26 26 25 54 54 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">113.8012 116.7166 117.6352 120.841 120.7438 118.4027 121.105 120.5167 118.3418 113.3601 109.1947 109.1208 109.3293 109.3581 106.2301 113.5289 109.108 109.2069 109.1446 109.1807 106.4277 112.7278 110.1413 109.3244 108.7044 109.2598 106.4864 113.3517 109.3563 109.28 109.2272 109.1663 106.2109 113.646 109.7025 109.7096 107.97 108.5995 106.985 113.036 109.1272 109.1489 109.5211 109.5177 106.2635 107.873 109.4407 108.9391 111.034 111.2613 108.261 111.5804 110.9405 110.98 107.7831 107.8052 107.58 120.8529 118.9552 120.1642 120.8761 118.8311 120.2927 112.6276 102.4647 110.2002 111.1607 110.7961 109.2762 120.7174 118.6433 120.6315 121.5831 118.2317 120.1716 120.6637 120.6536 118.6825 120.0193 120.0572 119.9225 122.7974 118.5641 118.3968 116.0565 123.5733 120.3667 121.8346 117.657 120.5078 120.5815 120.3604 119.0554 120.1294 120.8832 118.9868 119.8164 120.0575 120.1234 111.2263 111.3669 105.1452 109.642 109.7659 109.5993</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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">14 14 14 12 12 21 21 21 16 16 27 27 22 22 22 50 50 51 51 55 55 56 56 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 1 1 17 17 1 1 15 15 14 14 14 18 18 18 14 14 16 16 14 14 47 47 15 15 48 48 4 4 18 18 2 2 23 23 2 2 22 22 3 3 21 21 21 21 52 52 22 22 53 53 5 5 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 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="139">12 12 12 14 14 16 16 16 21 21 22 22 27 27 27 19 19 19 19 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">10 40 41 15 17 15 45 46 22 23 21 24 57 58 59 18 20 18 20 24 26 24 26 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 16 18 16 18 20 47 20 47 2 45 46 2 45 46 19 48 19 48 19 49 19 49 4 20 4 20 17 49 17 49 3 24 3 24 26 52 26 52 25 53 25 53 25 54 25 54 5 26 5 26 23 54 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">178.2788 -60.8079 57.3837 87.9984 -93.9139 -74.7687 165.7152 49.5104 -63.027 122.7168 -179.4089 -0.0949 60.8902 -61.7374 179.6391 179.1807 -0.6558 0.4862 -179.3502 1.2886 -179.0101 179.053 -1.2457 177.8519 -60.1838 55.7687 -59.9981 61.9662 177.9187 55.7187 177.683 -66.3645 178.9551 57.3569 -59.3185 56.8801 -64.7182 178.6064 -59.0439 179.3579 62.6825 179.6717 57.5408 -58.3313 57.7277 -64.4032 179.7246 -58.2306 179.6385 63.7664 177.8761 56.9099 -60.3407 -59.7149 179.3189 62.0683 56.1132 -64.853 177.8965 179.591 57.464 -58.2708 -58.2063 179.6668 63.9319 57.5307 -64.5963 179.6689 63.4414 -56.4711 -177.1258 -174.626 65.4615 -55.1932 -58.9567 -178.8692 60.4761 179.9403 -59.8594 59.6851 -58.1536 62.0467 -178.4088 58.0089 178.2092 -62.2463 -1.514 178.5845 -179.5787 0.5198 -178.3623 0.6235 -0.2612 178.7246 142.9212 -102.7425 18.971 -37.1787 77.1576 -161.1289 -0.3196 -178.9771 179.7783 1.1208 -0.2091 179.4327 -179.1746 0.4672 -179.9801 -0.1405 -1.3482 178.4914 -179.7547 0.603 0.4056 -179.2367 3.7663 -175.5713 178.0316 -1.306 174.8622 -4.837 0.35 -179.3492 -178.1414 1.2567 1.1444 -179.4576 0.7774 -179.8231 -179.5319 -0.1323 179.7005 -0.0064 0.2947 -179.4122 179.3517 -0.0475 -0.9437</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.563256"
                                 y3="-1.759468"
                                 z3="-0.915732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.317989"
                                 y3="1.116806"
                                 z3="1.840552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.388302"
                                 y3="0.613703"
                                 z3="-0.309805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.36063"
                                 y3="1.798357"
                                 z3="1.124288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.106031"
                                 y3="5.338248"
                                 z3="-1.543329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.415333"
                                 y3="-3.347359"
                                 z3="-0.243592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.49915"
                                 y3="-2.660308"
                                 z3="0.598239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.011952"
                                 y3="-2.937476"
                                 z3="0.217045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.906257"
                                 y3="-3.003315"
                                 z3="0.092679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.080322"
                                 y3="-3.572789"
                                 z3="-0.650885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.98828"
                                 y3="-2.306477"
                                 z3="0.9298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.472321"
                                 y3="-3.071562"
                                 z3="-0.273124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.392275"
                                 y3="-2.640062"
                                 z3="0.430441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.518353"
                                 y3="-0.912791"
                                 z3="-0.354835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.159417"
                                 y3="-0.057828"
                                 z3="0.70731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.79346"
                                 y3="-0.152276"
                                 z3="1.323951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.786951"
                                 y3="-0.86278"
                                 z3="-0.943526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.099742"
                                 y3="0.860867"
                                 z3="1.171216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.381341"
                                 y3="0.924342"
                                 z3="0.582715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.721417"
                                 y3="0.061333"
                                 z3="-0.480846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.001185"
                                 y3="2.087502"
                                 z3="0.900829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.901913"
                                 y3="1.892723"
                                 z3="-0.18392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.529758"
                                 y3="3.356162"
                                 z3="1.140819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.23424"
                                 y3="2.95666"
                                 z3="-1.022585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.694844"
                                 y3="4.235915"
                                 z3="-0.756876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.186052"
                                 y3="4.434853"
                                 z3="0.323688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.156772"
                                 y3="0.298532"
                                 z3="-1.499345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.551188"
                                 y3="-3.098756"
                                 z3="-1.313692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.528826"
                                 y3="-4.44676"
                                 z3="-0.17713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.34933"
                                 y3="-1.561955"
                                 z3="0.588175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.396394"
                                 y3="-2.9602"
                                 z3="1.659289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.902336"
                                 y3="-1.82402"
                                 z3="0.178822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.867533"
                                 y3="-3.216802"
                                 z3="1.277828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.009691"
                                 y3="-2.712041"
                                 z3="-0.969782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.060512"
                                 y3="-4.099186"
                                 z3="0.119164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.04713"
                                 y3="-4.675926"
                                 z3="-0.572538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.103314"
                                 y3="-3.332139"
                                 z3="-1.720248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.889637"
                                 y3="-2.601911"
                                 z3="1.992881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.833777"
                                 y3="-1.209736"
                                 z3="0.907731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.619878"
                                 y3="-2.971268"
                                 z3="0.813409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.276652"
                                 y3="-3.69126"
                                 z3="-0.704296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.156266"
                                 y3="-2.138406"
                                 z3="1.035065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.592198"
                                 y3="-3.716535"
                                 z3="0.477223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.537367"
                                 y3="-2.324608"
                                 z3="-0.608778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.807352"
                                 y3="-0.754656"
                                 z3="2.254542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.041953"
                                 y3="-0.57437"
                                 z3="0.6092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.023682"
                                 y3="-1.535459"
                                 z3="-1.766076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.827614"
                                 y3="1.525098"
                                 z3="1.991663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.708924"
                                 y3="0.106175"
                                 z3="-0.931637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.104622"
                                 y3="2.066208"
                                 z3="0.495557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.002565"
                                 y3="2.593848"
                                 z3="1.634652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.208975"
                                 y3="3.49188"
                                 z3="1.982449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.920225"
                                 y3="2.820489"
                                 z3="-1.850049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.588592"
                                 y3="5.419707"
                                 z3="0.535238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.46339"
                                 y3="5.129553"
                                 z3="-2.463292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.498994"
                                 y3="6.144414"
                                 z3="-1.541314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.084012"
                                 y3="0.877225"
                                 z3="-1.513162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.551575"
                                 y3="0.463582"
                                 z3="-2.395124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.35955"
                                 y3="-0.772495"
                                 z3="-1.35454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a56" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 32 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32N2O3/c1-3-4-5-6-7-8-13-26-20-11-9-18(23)14-17(20)16-27-21-12-10-19(24)15-22(21)25-2/h9-12,14-15H,3-8,13,16,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,27,11,9,7,6,8,10,20,26,17,23,12,18,24,16,15,19,25,14,21,22,4,5,3,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:59OOONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s14;s2s15;s14;s15;s4s18;s17s19;s2;s3s21;s21;s22;s5s24;s23s25;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s18;s20;s4;s4;s23;s24;s26;s5;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2139717 0.1140481 0.0825807</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.02862 -0.01411 -0.00601 0.00074 0.04241 0.06360 0.06614 0.07005 0.07662 0.08717 0.09201 0.09760 0.10199 0.10858 0.10935 0.11507 0.11588 0.11727 0.12185 0.12664 0.12874 0.13742 0.13781 0.14341 0.14615 0.15081 0.15308 0.15931 0.16300 0.16648 0.16784 0.17456 0.17807 0.18187 0.18341 0.18731 0.18878 0.19678 0.19856 0.19924 0.20230 0.20695 0.21587 0.21723 0.22110 0.22478 0.22560 0.22978 0.23764 0.24076 0.24198 0.25094 0.25603 0.25692 0.25869 0.26614 0.27090 0.27438 0.27738 0.28019 0.28318 0.28662 0.28952 0.30027 0.30271 0.30425 0.31041 0.31614 0.31796 0.32172 0.32871 0.33207 0.33651 0.33864 0.34340 0.35673 0.35871 0.36595 0.37062 0.37199 0.37632 0.37818 0.38061 0.38963 0.39310 0.39464 0.39917 0.40351 0.40684 0.41397 0.41986 0.42279 0.42557 0.43104 0.43320 0.43645 0.43911 0.44503 0.44929 0.45430 0.45981 0.46407 0.46725 0.47525 0.48379 0.49056 0.49490 0.49802 0.50781 0.51085 0.51448 0.52186 0.52688 0.53102 0.53783 0.54569 0.55288 0.55915 0.56151 0.57138 0.59235 0.61273 0.61609 0.63447 0.64549 0.65565 0.66120 0.67129 0.67233 0.67660 0.68378 0.69171 0.70203 0.71192 0.72807 0.73895 0.75499 0.77373 0.77457 0.80109 0.82301 0.82751 0.85476 0.87529 0.87733 0.89449 0.90248 0.91624 0.91957 0.92995 0.93936 0.94230 0.95440 0.96603 0.97266 0.98358 0.98736 0.99337 0.99609 1.00973 1.01628 1.02480 1.02802 1.03534 1.04568 1.05651 1.06921 1.07213 1.07376 1.08889 1.09153 1.09632 1.10785 1.11289 1.12252 1.13451 1.14153 1.15384 1.16562 1.16652 1.17545 1.18376 1.19404 1.19439 1.21096 1.21412 1.22092 1.22985 1.26075 1.30792 1.32244 1.33681 1.35747 1.38709 1.40970 1.43446 1.43703 1.45348 1.45546 1.47633 1.49889 1.52768 1.58683 1.82094 1.83304 1.85637 22.28578 22.33464 22.49729 22.53978 22.54879 22.56079 22.57050 22.59911 22.60765 22.61235 22.63132 22.65621 22.66121 22.68156 22.68470 22.69945 22.70626 22.71705 22.72203 22.73862 22.80779 22.82823 31.50718 31.50893 41.57943 41.60391 41.60857</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9913.8649 -6074.6641 -1056.6845 947.9870 314.2317 967.1072 -208.7569 38.1961 -33.9643 -2733.0161 -1892.1846 -1158.0910 56.9771 -69.1785 440.9916</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.343896"
                                 y3="-1.590664"
                                 z3="-0.521355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.080891"
                                 y3="1.798881"
                                 z3="2.019425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.437915"
                                 y3="1.315228"
                                 z3="0.85947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.98004"
                                 y3="1.540835"
                                 z3="0.389683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.976797"
                                 y3="5.426597"
                                 z3="-1.82551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.571457"
                                 y3="-3.615819"
                                 z3="-0.210472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.884168"
                                 y3="-2.849794"
                                 z3="0.069188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.303984"
                                 y3="-2.819028"
                                 z3="0.17122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.155571"
                                 y3="-3.663177"
                                 z3="-0.261965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000408"
                                 y3="-3.587465"
                                 z3="-0.13801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.466053"
                                 y3="-2.890224"
                                 z3="0.011686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.267392"
                                 y3="-2.838524"
                                 z3="0.279362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.731816"
                                 y3="-3.713158"
                                 z3="-0.312163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.507987"
                                 y3="-0.808386"
                                 z3="-0.258709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.515292"
                                 y3="0.161208"
                                 z3="0.780036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.29422"
                                 y3="0.368456"
                                 z3="1.662964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.647342"
                                 y3="-0.98216"
                                 z3="-1.07552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.680701"
                                 y3="0.932903"
                                 z3="0.983271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.835526"
                                 y3="0.765301"
                                 z3="0.171544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.803656"
                                 y3="-0.205858"
                                 z3="-0.871262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.564883"
                                 y3="2.638397"
                                 z3="1.00228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.725168"
                                 y3="2.446448"
                                 z3="0.421562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.303591"
                                 y3="3.777981"
                                 z3="0.630772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.227432"
                                 y3="3.368761"
                                 z3="-0.523242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.466811"
                                 y3="4.514698"
                                 z3="-0.892177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.806228"
                                 y3="4.717146"
                                 z3="-0.295608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.768892"
                                 y3="1.092557"
                                 z3="0.296793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.527113"
                                 y3="-3.883169"
                                 z3="-1.287143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.584622"
                                 y3="-4.576097"
                                 z3="0.34756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.889252"
                                 y3="-1.909254"
                                 z3="-0.521682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.91129"
                                 y3="-2.549286"
                                 z3="1.138387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.283591"
                                 y3="-1.853438"
                                 z3="-0.369461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.336427"
                                 y3="-2.573362"
                                 z3="1.254072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.128325"
                                 y3="-3.970656"
                                 z3="-1.328489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.155243"
                                 y3="-4.601626"
                                 z3="0.331266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.008962"
                                 y3="-4.565414"
                                 z3="0.38703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.057688"
                                 y3="-3.803197"
                                 z3="-1.223065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.488776"
                                 y3="-2.578602"
                                 z3="1.076186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.468757"
                                 y3="-1.955335"
                                 z3="-0.585898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.242103"
                                 y3="-2.583056"
                                 z3="1.361283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.17611"
                                 y3="-3.446636"
                                 z3="0.086633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.653923"
                                 y3="-3.137871"
                                 z3="-0.108985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.769076"
                                 y3="-4.63701"
                                 z3="0.295591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.747764"
                                 y3="-4.012879"
                                 z3="-1.377206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.4317"
                                 y3="-0.105863"
                                 z3="2.651766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.390667"
                                 y3="-0.043374"
                                 z3="1.18427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.607068"
                                 y3="-1.722073"
                                 z3="-1.882603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.669701"
                                 y3="1.690328"
                                 z3="1.776715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.679036"
                                 y3="-0.343329"
                                 z3="-1.517928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.801794"
                                 y3="1.432037"
                                 z3="-0.196177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.00082"
                                 y3="2.239684"
                                 z3="1.125649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.286491"
                                 y3="3.918839"
                                 z3="1.091571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.213341"
                                 y3="3.216671"
                                 z3="-0.975264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.404971"
                                 y3="5.595791"
                                 z3="-0.561767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.879339"
                                 y3="5.277574"
                                 z3="-2.264896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.433681"
                                 y3="6.237669"
                                 z3="-2.103413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.449549"
                                 y3="1.934424"
                                 z3="0.531537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.723797"
                                 y3="0.944878"
                                 z3="-0.80037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.134195"
                                 y3="0.173694"
                                 z3="0.777969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a56" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 32 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32N2O3/c1-3-4-5-6-7-8-13-26-20-11-9-18(23)14-17(20)16-27-21-12-10-19(24)15-22(21)25-2/h9-12,14-15H,3-8,13,16,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,27,11,9,7,6,8,10,20,26,17,23,12,18,24,16,15,19,25,14,21,22,4,5,3,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:59OOONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s14;s2s15;s14;s15;s4s18;s17s19;s2;s3s21;s21;s22;s5s24;s23s25;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s18;s20;s4;s4;s23;s24;s26;s5;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2068166 0.0953761 0.0703849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 318 318 318 318 318 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 25651 NPrTT= 128934 LenC2= 20363 LenP2D= 60009.</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= 334 RedAO= T EigKep= 3.69D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 312 312 312 312 312 MxSgAt= 59 MxSgA2= 59.</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">-1190.56745857545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.74261354357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175154968119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.06101098411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318397440541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.05952135794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001489626172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.08992067702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030399319081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09122850179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001307824770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129746770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068965909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09131259244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015124740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09128361911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028973326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129301300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009393885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09128879973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004213264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129405470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005254964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129419177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129419260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129419273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.09129419273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1191.09129419</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.186194368100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.843015490795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.932442380411e+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=      357344 IEndB=      357344 NGot=   402653184 MDV=   402424371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402424371 LenY=   402312374</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">-2.86995938e-01 4.58023108e-01 -1.29166675e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009620051 0.001785606 -0.005814560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004272189 0.001621823 0.011240022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006230496 -0.011136128 0.001007344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007971438 -0.000906787 -0.007236965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004631183 -0.005775844 0.000607988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039480 0.002448890 0.006013445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447740 -0.002938287 -0.003869051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000586094 0.004939162 -0.005262814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068885 0.003346325 0.005687358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002793879 -0.007911140 0.002276384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130390 -0.000056909 -0.000028225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004319045 -0.005058961 -0.013391498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005362892 0.002162828 0.002823841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002638926 0.005618894 -0.004356837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002060499 -0.005085373 -0.002199998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009514656 -0.016873867 0.003049745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652465 -0.000822841 -0.001785124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005834696 0.002697014 0.001801814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011180900 0.008079981 0.010631816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004396803 0.001509881 0.000728476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454116 0.009798417 0.000656216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012281137 0.004083338 0.011502785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415862 0.003249694 -0.000464422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442782 0.005088514 0.000747970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006246313 0.011996760 -0.006576661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516577 0.002915730 -0.000781498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462623 -0.011959006 0.008590616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044813 0.001609503 -0.002168776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313172 -0.001798110 0.000677123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126264 0.000320085 -0.000912548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058693 -0.001463276 0.000882157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004966026 -0.012512897 -0.002152445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103047 -0.001576630 0.001925552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038650 0.001833734 -0.002019330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175852 -0.001817031 0.001112366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170806 -0.002183480 0.001703529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002714353 0.000230621 0.002356897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779304 -0.001091374 0.000413988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000885324 0.000673343 -0.000899738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000660247 -0.001855490 0.005021639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002465850 -0.006192903 0.002265227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005587475 0.002774233 0.003253572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365837 -0.006892171 0.000444812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024597 0.002181393 -0.006741501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402987 -0.005082851 -0.004014487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014702613 0.005960311 0.009441598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000218270 -0.002310846 -0.003709395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070651 0.002456399 0.003021108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006672949 0.001106736 -0.001894831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011150800 -0.001165103 -0.005490067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003989243 0.005731156 0.009748866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151927 -0.001144447 0.002604639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004821230 -0.000363093 -0.005974705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058408 0.007466623 0.000041159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007893659 -0.002859530 -0.008876201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004753148 0.010118671 0.003916587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007978651 0.003060283 -0.003730863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528794 0.001312583 -0.008324121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004315138 0.000655847 -0.007519980</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016873867</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005186567</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">-1191.11475259059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476372260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011132007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476349098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000231615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476378489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476379156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476379368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476379381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11476379386</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">-1191.11476379</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">1.185008428939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.649170120435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.836528758731e+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=      357344 IEndB=      357344 NGot=   402653184 MDV=   402424371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402424371 LenY=   402312374</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="334">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334</array>
                     <array dataType="xsd:string" dictRef="x:label" size="334">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="334">-18.782470 -18.754211 -18.754122 -13.996769 -13.996603 -9.950270 -9.942353 -9.938901 -9.938184 -9.934332 -9.930220 -9.929110 -9.925391 -9.897186 -9.890749 -9.889744 -9.888915 -9.887001 -9.886757 -9.886454 -9.884199 -9.883841 -9.883286 -9.882348 -9.882279 -9.878724 -9.877767 -0.959274 -0.928119 -0.922379 -0.828396 -0.828005 -0.751332 -0.743557 -0.725098 -0.704602 -0.682606 -0.672315 -0.669436 -0.652574 -0.642452 -0.625001 -0.617534 -0.594430 -0.570744 -0.544041 -0.539047 -0.532052 -0.520752 -0.516769 -0.508764 -0.503760 -0.476149 -0.471549 -0.467639 -0.457034 -0.446250 -0.430160 -0.420681 -0.415062 -0.409340 -0.405373 -0.404648 -0.394221 -0.386969 -0.384096 -0.380713 -0.376368 -0.371263 -0.369283 -0.361407 -0.357629 -0.355506 -0.346470 -0.344839 -0.339344 -0.330870 -0.324579 -0.319015 -0.315202 -0.311356 -0.307174 -0.304268 -0.290131 -0.288977 -0.285766 -0.282867 -0.279748 -0.274006 -0.272136 -0.268665 -0.264610 -0.255744 -0.240876 -0.230961 -0.213116 -0.203353 -0.198327 -0.188001 -0.156703 -0.147539 -0.027424 -0.012699 -0.002182 0.003367 0.040305 0.058977 0.065655 0.069654 0.071320 0.087074 0.091737 0.095251 0.095804 0.102285 0.108614 0.111160 0.114613 0.116814 0.120736 0.126794 0.128968 0.137360 0.141141 0.145121 0.146527 0.151333 0.156063 0.158096 0.159169 0.165883 0.167405 0.170029 0.173968 0.176420 0.179589 0.182933 0.188300 0.190204 0.193284 0.194890 0.197259 0.199957 0.203118 0.209488 0.210567 0.218906 0.222127 0.226573 0.228595 0.233718 0.237242 0.243157 0.249372 0.251629 0.260381 0.261775 0.267320 0.271824 0.272334 0.273986 0.281075 0.286479 0.289089 0.294074 0.296470 0.301609 0.308726 0.310125 0.312629 0.317325 0.318989 0.323236 0.328984 0.330332 0.336013 0.345825 0.351715 0.357574 0.361289 0.367591 0.372122 0.373537 0.377592 0.382751 0.385421 0.391336 0.392384 0.398614 0.404294 0.406851 0.408109 0.413247 0.417998 0.420090 0.425018 0.426121 0.432208 0.434579 0.440979 0.443951 0.447686 0.452595 0.454115 0.470800 0.473706 0.478013 0.485750 0.490969 0.499042 0.499567 0.505544 0.510703 0.521804 0.522705 0.528220 0.533269 0.539533 0.550437 0.560375 0.561318 0.578494 0.584348 0.600275 0.622368 0.634242 0.645093 0.650019 0.665537 0.671858 0.672915 0.682605 0.696439 0.713975 0.724167 0.732457 0.743057 0.771373 0.781473 0.800884 0.809053 0.822279 0.838477 0.848917 0.862686 0.863551 0.883568 0.899168 0.908719 0.914967 0.919346 0.925106 0.942661 0.948550 0.964248 0.966780 0.973984 0.988624 0.989114 0.992641 1.003621 1.011072 1.018760 1.026944 1.033114 1.034471 1.053521 1.058446 1.064246 1.081755 1.085064 1.093741 1.104180 1.110165 1.118792 1.121008 1.132558 1.146334 1.147437 1.151826 1.158161 1.169161 1.173139 1.188888 1.201505 1.202440 1.207628 1.212651 1.219709 1.237361 1.268153 1.279914 1.323296 1.326195 1.336173 1.346609 1.370503 1.377800 1.420589 1.428882 1.432005 1.467094 1.483113 1.589013 1.793061 1.812580 1.821663 22.287203 22.326947 22.487232 22.531430 22.544115 22.555180 22.570611 22.591465 22.604934 22.609872 22.623105 22.639154 22.651156 22.674239 22.679799 22.691729 22.701085 22.712277 22.714195 22.722292 22.798588 22.811994 31.504524 31.505513 41.574908 41.593245 41.599580</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="334">29.116409 29.117200 29.117202 22.047235 22.047298 15.956254 15.958019 15.957572 15.957532 15.958962 15.955696 15.955784 15.957450 15.954121 15.954528 15.955269 15.953938 15.954670 15.957181 15.958951 15.958094 15.953827 15.958146 15.955107 15.958047 15.957828 15.957731 2.509330 2.481111 2.552494 1.846006 1.848243 1.604696 1.645455 1.337932 1.392321 1.618315 1.444082 1.682372 1.706957 1.681811 1.601200 1.594643 1.663166 1.507337 1.510444 1.491882 1.589928 1.528548 1.523818 1.148979 1.321045 1.467116 1.355567 1.361236 1.357932 1.588323 1.563010 0.874945 1.581179 1.379429 1.171258 1.189906 1.107209 1.205105 1.200319 1.289491 1.176058 1.196475 1.236241 1.406335 1.251864 1.156421 1.312159 1.404181 1.366928 1.168223 1.197917 1.207970 1.251188 1.314058 1.381105 1.435092 1.312225 1.311967 1.356426 1.430620 1.968848 1.240436 1.068772 1.042798 1.947967 1.529008 1.622483 1.682130 1.752910 1.665469 2.178344 1.598974 1.586452 1.731983 1.416807 1.527536 1.694996 1.732901 1.804135 1.545276 1.345539 1.126490 1.546420 1.703353 1.068403 1.060946 1.443773 1.121874 1.383067 1.245363 1.337099 1.352675 1.335586 1.192973 1.624992 1.336823 1.435460 1.241357 1.092540 0.955159 1.320768 1.272306 1.344449 1.341487 1.347179 1.297192 1.445035 1.418211 1.055435 1.126759 1.507909 1.303742 1.354876 1.471424 1.536733 1.333157 1.318952 1.595693 1.633283 1.638347 1.408448 1.658458 1.562596 1.745279 1.538135 1.765350 1.467311 1.517308 1.342419 1.384572 1.428409 1.388972 1.425313 1.307020 1.288446 1.371755 1.490452 1.403443 1.250583 1.220322 1.420375 1.161515 1.335941 1.472530 1.469274 1.540398 1.438749 1.670217 1.824812 1.587954 1.448898 1.480560 1.720982 1.740001 1.799327 1.914797 1.693239 1.834281 1.621461 1.941515 2.193920 2.106902 1.923414 1.769061 2.009701 2.109260 2.097232 1.908787 2.038455 2.405391 1.884243 2.202619 2.002396 2.134807 1.972894 2.053258 1.802175 1.713151 1.879083 1.984560 2.003944 2.214664 2.290546 1.927110 2.391090 2.126947 1.869770 1.964103 2.285609 2.095960 1.820205 1.541322 1.837378 2.052623 2.200663 2.023991 2.037839 2.826471 2.216678 3.116573 2.563648 2.146637 2.496514 2.152968 2.164750 2.314338 2.227734 2.147282 2.318398 2.192281 2.115982 2.493720 2.737613 2.329372 2.768899 2.731380 2.834914 2.833867 2.760130 3.005556 2.977973 2.943928 3.089782 2.904580 3.083892 2.997596 2.945539 2.972575 2.920508 2.977485 2.887385 2.945273 2.793822 2.961116 2.940644 2.981617 2.939210 2.924542 2.716032 2.973319 2.612390 2.908044 2.644247 2.582489 2.706865 2.832783 2.766365 2.782532 2.733833 2.780627 2.737246 2.732846 2.716158 2.810206 2.627678 2.608728 2.679986 2.701247 2.687713 2.686841 2.699146 2.687448 2.955454 2.836160 2.748868 2.789532 2.857989 2.854378 2.757661 2.887825 2.929896 3.188899 2.847045 3.245903 3.147063 3.209715 2.940929 5.370490 5.385542 5.415225 57.409985 57.408257 57.415632 57.390259 57.409606 57.411692 57.409794 57.410470 57.406132 57.407498 57.403924 57.395973 57.392192 57.383880 57.394093 57.378143 57.393456 57.378610 57.396710 57.394696 57.383605 57.383715 80.071017 80.071028 105.841508 105.840713 105.840945</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.185008428939D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14871.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 03:39:55 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="334">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        x3="-5.98004011"
                        y3="1.5408349"
                        z3="0.38968292"/>
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                        id="a5"
                        x3="0.97679672"
                        y3="5.42659713"
                        z3="-1.82550969"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.57145669"
                        y3="-3.61581922"
                        z3="-0.21047202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.88416769"
                        y3="-2.84979392"
                        z3="0.06918844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.30398423"
                        y3="-2.81902778"
                        z3="0.17122047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.15557133"
                        y3="-3.66317675"
                        z3="-0.26196477"/>
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                        id="a10"
                        x3="0.00040822"
                        y3="-3.58746488"
                        z3="-0.13800957"/>
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                        id="a11"
                        x3="6.46605307"
                        y3="-2.89022403"
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                        x3="-1.26739187"
                        y3="-2.83852425"
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                        x3="7.73181585"
                        y3="-3.7131584"
                        z3="-0.31216261"/>
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                        x3="-2.50798738"
                        y3="-0.80838638"
                        z3="-0.25870853"/>
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                        x3="-2.51529221"
                        y3="0.16120833"
                        z3="0.78003587"/>
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                        x3="-1.29422018"
                        y3="0.36845632"
                        z3="1.66296417"/>
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                        id="a17"
                        x3="-3.64734161"
                        y3="-0.98215994"
                        z3="-1.07552025"/>
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                        id="a18"
                        x3="-3.68070147"
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                        x3="-4.83552589"
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                        x3="0.72516823"
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                        id="a23"
                        x3="-1.30359094"
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                        z3="0.6307724"/>
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                        id="a24"
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                        y3="3.36876139"
                        z3="-0.52324175"/>
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                        id="a26"
                        x3="-0.80622807"
                        y3="4.71714567"
                        z3="-0.29560755"/>
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                        x3="2.76889167"
                        y3="1.09255736"
                        z3="0.29679331"/>
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                        y3="-3.883169"
                        z3="-1.28714256"/>
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                        x3="-0.05768841"
                        y3="-3.80319675"
                        z3="-1.2230649"/>
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                        id="a38"
                        x3="6.48877584"
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                        id="a56"
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                        z3="-2.10341285"/>
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                        id="a57"
                        x3="3.44954924"
                        y3="1.93442409"
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                        id="a58"
                        x3="2.72379729"
                        y3="0.94487761"
                        z3="-0.80037011"/>
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                        id="a59"
                        x3="3.13419466"
                        y3="0.1736942"
                        z3="0.77796941"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2469999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H32N2O3/c1-3-4-5-6-7-8-13-26-20-11-9-18(23)14-17(20)16-27-21-12-10-19(24)15-22(21)25-2/h9-12,14-15H,3-8,13,16,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,27,11,9,7,6,8,10,20,26,17,23,12,18,24,16,15,19,25,14,21,22,4,5,3,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:59OOONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s14;s2s15;s14;s15;s4s18;s17s19;s2;s3s21;s21;s22;s5s24;s23s25;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s18;s20;s4;s4;s23;s24;s26;s5;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H32N2O3)]</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>
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                        id="a1"
                        x3="-1.3439"
                        y3="-1.59066"
                        z3="-0.52136"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.08089"
                        y3="1.79888"
                        z3="2.01943"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.43792"
                        y3="1.31523"
                        z3="0.85947"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.98004"
                        y3="1.54084"
                        z3="0.38968"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9768"
                        y3="5.4266"
                        z3="-1.82551"/>
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                        id="a6"
                        x3="2.57146"
                        y3="-3.61582"
                        z3="-0.21047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.88417"
                        y3="-2.84979"
                        z3="0.06919"/>
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                        id="a8"
                        x3="1.30398"
                        y3="-2.81903"
                        z3="0.17122"/>
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                        id="a9"
                        x3="5.15557"
                        y3="-3.66318"
                        z3="-0.26197"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00041"
                        y3="-3.58747"
                        z3="-0.13801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.46605"
                        y3="-2.89022"
                        z3="0.01169"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26739"
                        y3="-2.83852"
                        z3="0.27936"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.73182"
                        y3="-3.71316"
                        z3="-0.31216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.50799"
                        y3="-0.80839"
                        z3="-0.25871"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.51529"
                        y3="0.16121"
                        z3="0.78004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.29422"
                        y3="0.36846"
                        z3="1.66296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.64734"
                        y3="-0.98216"
                        z3="-1.07552"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6807"
                        y3="0.9329"
                        z3="0.98327"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.83553"
                        y3="0.7653"
                        z3="0.17154"/>
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                        id="a20"
                        x3="-4.80366"
                        y3="-0.20586"
                        z3="-0.87126"/>
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                        id="a21"
                        x3="-0.56488"
                        y3="2.6384"
                        z3="1.00228"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.72517"
                        y3="2.44645"
                        z3="0.42156"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.30359"
                        y3="3.77798"
                        z3="0.63077"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.22743"
                        y3="3.36876"
                        z3="-0.52324"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.46681"
                        y3="4.5147"
                        z3="-0.89218"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.80623"
                        y3="4.71715"
                        z3="-0.29561"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.76889"
                        y3="1.09256"
                        z3="0.29679"/>
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                        id="a28"
                        x3="2.52711"
                        y3="-3.88317"
                        z3="-1.28714"/>
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                        x3="2.58462"
                        y3="-4.5761"
                        z3="0.34756"/>
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                        id="a30"
                        x3="3.88925"
                        y3="-1.90925"
                        z3="-0.52168"/>
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                        id="a31"
                        x3="3.91129"
                        y3="-2.54929"
                        z3="1.13839"/>
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                        id="a32"
                        x3="1.28359"
                        y3="-1.85344"
                        z3="-0.36946"/>
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                        id="a33"
                        x3="1.33643"
                        y3="-2.57336"
                        z3="1.25407"/>
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                        id="a34"
                        x3="5.12833"
                        y3="-3.97066"
                        z3="-1.32849"/>
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                        id="a35"
                        x3="5.15524"
                        y3="-4.60163"
                        z3="0.33127"/>
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                        id="a36"
                        x3="0.00896"
                        y3="-4.56541"
                        z3="0.38703"/>
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                        id="a37"
                        x3="-0.05769"
                        y3="-3.8032"
                        z3="-1.22307"/>
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                        id="a38"
                        x3="6.48878"
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                        id="a39"
                        x3="6.46876"
                        y3="-1.95534"
                        z3="-0.5859"/>
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                        id="a40"
                        x3="-1.2421"
                        y3="-2.58306"
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                        id="a41"
                        x3="-2.17611"
                        y3="-3.44664"
                        z3="0.08663"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.65392"
                        y3="-3.13787"
                        z3="-0.10899"/>
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                        id="a43"
                        x3="7.76908"
                        y3="-4.63701"
                        z3="0.29559"/>
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                        id="a44"
                        x3="7.74776"
                        y3="-4.01288"
                        z3="-1.37721"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.4317"
                        y3="-0.10586"
                        z3="2.65177"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.39067"
                        y3="-0.04337"
                        z3="1.18427"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.60707"
                        y3="-1.72207"
                        z3="-1.8826"/>
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                        id="a48"
                        x3="-3.6697"
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                        id="a49"
                        x3="-5.67904"
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                        z3="-1.51793"/>
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                        id="a50"
                        x3="-6.80179"
                        y3="1.43204"
                        z3="-0.19618"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.00082"
                        y3="2.23968"
                        z3="1.12565"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.28649"
                        y3="3.91884"
                        z3="1.09157"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.21334"
                        y3="3.21667"
                        z3="-0.97526"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.40497"
                        y3="5.59579"
                        z3="-0.56177"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.87934"
                        y3="5.27757"
                        z3="-2.2649"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.43368"
                        y3="6.23767"
                        z3="-2.10341"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.44955"
                        y3="1.93442"
                        z3="0.53154"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.7238"
                        y3="0.94488"
                        z3="-0.80037"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.1342"
                        y3="0.17369"
                        z3="0.77797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
               </bondArray>
               <formula concise="C 22 H 32 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2469999999998</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/C22H32N2O3/c1-3-4-5-6-7-8-13-26-20-11-9-18(23)14-17(20)16-27-21-12-10-19(24)15-22(21)25-2/h9-12,14-15H,3-8,13,16,23-24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,27,11,9,7,6,8,10,20,26,17,23,12,18,24,16,15,19,25,14,21,22,4,5,3,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:59OOONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s14;s2s15;s14;s15;s4s18;s17s19;s2;s3s21;s21;s22;s5s24;s23s25;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s18;s20;s4;s4;s23;s24;s26;s5;s5;s27;s27;s27;/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-26518.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=000201322-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">000201322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000184 0.000052 0.085607 0.022523</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.374441e-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">2436.5181419636</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C22H32N2O3</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="-0.368096"
                                 y3="-2.170197"
                                 z3="-0.724266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.998331"
                                 y3="0.716496"
                                 z3="1.925845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.422726"
                                 y3="1.691949"
                                 z3="0.871913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.979394"
                                 y3="-2.002871"
                                 z3="0.060239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.076715"
                                 y3="5.071407"
                                 z3="-1.708235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.017125"
                                 y3="-1.840151"
                                 z3="-0.289761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.719267"
                                 y3="-0.512436"
                                 z3="0.074085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.511199"
                                 y3="-1.851387"
                                 z3="0.055366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.236073"
                                 y3="-0.515739"
                                 z3="-0.220891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8188"
                                 y3="-3.17485"
                                 z3="-0.337646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.932807"
                                 y3="0.81698"
                                 z3="0.137056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.337025"
                                 y3="-3.228642"
                                 z3="0.041666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="8.449698"
                                 y3="0.802236"
                                 z3="-0.151176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.775741"
                                 y3="-2.133285"
                                 z3="-0.493564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.319681"
                                 y3="-1.366682"
                                 z3="0.572085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.414556"
                                 y3="-0.591555"
                                 z3="1.517314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.630826"
                                 y3="-2.84026"
                                 z3="-1.367934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.721408"
                                 y3="-1.336464"
                                 z3="0.743092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.593006"
                                 y3="-2.046611"
                                 z3="-0.126747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.027296"
                                 y3="-2.801391"
                                 z3="-1.19534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.979589"
                                 y3="1.751674"
                                 z3="0.959568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.769403"
                                 y3="2.297905"
                                 z3="0.434791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.199779"
                                 y3="2.347712"
                                 z3="0.58777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.807846"
                                 y3="3.392451"
                                 z3="-0.45744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.05005"
                                 y3="3.9822"
                                 z3="-0.827512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.251736"
                                 y3="3.453048"
                                 z3="-0.285794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.683441"
                                 y3="2.232783"
                                 z3="0.366161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.146945"
                                 y3="-2.036332"
                                 z3="-1.374806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.522371"
                                 y3="-2.675841"
                                 z3="0.239441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.240736"
                                 y3="0.317775"
                                 z3="-0.487633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.557487"
                                 y3="-0.296828"
                                 z3="1.151845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.996591"
                                 y3="-1.01587"
                                 z3="-0.456694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.382593"
                                 y3="-1.680184"
                                 z3="1.145376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.401367"
                                 y3="-0.73746"
                                 z3="-1.296194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.717476"
                                 y3="-1.341788"
                                 z3="0.34347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.330275"
                                 y3="-4.026308"
                                 z3="0.157872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.909869"
                                 y3="-3.33407"
                                 z3="-1.430173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.761534"
                                 y3="1.039933"
                                 z3="1.210249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.455407"
                                 y3="1.641479"
                                 z3="-0.431645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.19719"
                                 y3="-3.052847"
                                 z3="1.130702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.107906"
                                 y3="-4.21382"
                                 z3="-0.211658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.923089"
                                 y3="1.7661"
                                 z3="0.112234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.954928"
                                 y3="0.007653"
                                 z3="0.429889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.647507"
                                 y3="0.609788"
                                 z3="-1.222736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.30447"
                                 y3="-1.11599"
                                 z3="2.483987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.418564"
                                 y3="-0.440687"
                                 z3="1.069656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.185945"
                                 y3="-3.406256"
                                 z3="-2.193891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.131709"
                                 y3="-0.727902"
                                 z3="1.558367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.681713"
                                 y3="-3.346968"
                                 z3="-1.886318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.60494"
                                 y3="-2.498908"
                                 z3="-0.566648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.384302"
                                 y3="-1.45787"
                                 z3="0.814885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.119426"
                                 y3="1.926043"
                                 z3="1.005759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.120078"
                                 y3="3.805738"
                                 z3="-0.866857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.217784"
                                 y3="3.896208"
                                 z3="-0.553583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.221457"
                                 y3="5.442721"
                                 z3="-2.108872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.959557"
                                 y3="5.48715"
                                 z3="-1.987142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.810274"
                                 y3="3.293954"
                                 z3="0.657653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.749862"
                                 y3="2.138756"
                                 z3="-0.735817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.467454"
                                 y3="1.621682"
                                 z3="0.836442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a56" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 32 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32N2O3/c1-3-4-5-6-7-8-13-26-20-11-9-18(23)14-17(20)16-27-21-12-10-19(24)15-22(21)25-2/h9-12,14-15H,3-8,13,16,23-24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,27,11,9,7,6,8,10,20,26,17,23,12,18,24,16,15,19,25,14,21,22,4,5,3,1,2/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:59OOONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s14;s2s15;s14;s15;s4s18;s17s19;s2;s3s21;s21;s22;s5s24;s23s25;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s16;s17;s18;s20;s4;s4;s23;s24;s26;s5;s5;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2068166 0.0953761 0.0703849</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= 25651 NPrTT= 128934 LenC2= 20363 LenP2D= 60009.</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= 334 RedAO= T EigKep= 3.69D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 312 312 312 312 312 MxSgAt= 59 MxSgA2= 59.</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">-1190.60876714347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.77587039310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167103249623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.08475834455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308887951455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.08246954117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002288803377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11335504772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030885506543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11462984412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001274796400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11470688639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077042269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11472170666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014820272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11473986982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018163164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11474986318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009993357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11474553761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004325563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11475094773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005410120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11475108557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11475108638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11475108656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11475108657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1191.11475109</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.185008450935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.649170256653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.836528912668e+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=      357904 IEndB=      357904 NGot=   402653184 MDV=   402423811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402423811 LenY=   402311814</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 402652256 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= 650000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 5.50D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.10D+02 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 5.39D-01 4.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.03D-04 1.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.05D-08 1.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.43D-12 1.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.81D-15 3.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 811 with 180 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 270.66 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">346.703 1.852 265.255 3.232 -10.328 200.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">565.562 -17.001 425.233 -0.752 -30.390 401.350</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">PT12032.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 04:30:18 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.78249 -18.75421 -18.75413 -13.99676 -13.99660 -9.95028 -9.94235 -9.93890 -9.93818 -9.93433 -9.93021 -9.92913 -9.92539 -9.89718 -9.89074 -9.88974 -9.88890 -9.88701 -9.88676 -9.88645 -9.88420 -9.88384 -9.88328 -9.88235 -9.88228 -9.87873 -9.87777 -0.95928 -0.92812 -0.92238 -0.82839 -0.82801 -0.75133 -0.74355 -0.72510 -0.70460 -0.68260 -0.67231 -0.66944 -0.65258 -0.64245 -0.62500 -0.61753 -0.59443 -0.57074 -0.54404 -0.53905 -0.53205 -0.52075 -0.51677 -0.50876 -0.50376 -0.47614 -0.47155 -0.46763 -0.45704 -0.44625 -0.43016 -0.42067 -0.41507 -0.40934 -0.40537 -0.40465 -0.39422 -0.38697 -0.38410 -0.38071 -0.37637 -0.37126 -0.36928 -0.36141 -0.35762 -0.35550 -0.34647 -0.34484 -0.33934 -0.33087 -0.32458 -0.31901 -0.31520 -0.31136 -0.30717 -0.30427 -0.29013 -0.28898 -0.28577 -0.28287 -0.27976 -0.27401 -0.27214 -0.26866 -0.26462 -0.25574 -0.24087 -0.23096 -0.21311 -0.20335 -0.19832 -0.18800 -0.15670 -0.14755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.02742 -0.01271 -0.00217 0.00335 0.04030 0.05898 0.06566 0.06965 0.07132 0.08708 0.09174 0.09525 0.09581 0.10229 0.10861 0.11116 0.11461 0.11682 0.12073 0.12680 0.12896 0.13736 0.14114 0.14513 0.14653 0.15133 0.15606 0.15809 0.15917 0.16589 0.16740 0.17003 0.17397 0.17642 0.17959 0.18294 0.18830 0.19019 0.19329 0.19489 0.19727 0.19996 0.20312 0.20949 0.21057 0.21891 0.22213 0.22656 0.22860 0.23372 0.23724 0.24316 0.24938 0.25161 0.26033 0.26179 0.26732 0.27182 0.27232 0.27399 0.28108 0.28651 0.28908 0.29407 0.29650 0.30164 0.30873 0.31015 0.31267 0.31734 0.31899 0.32325 0.32898 0.33036 0.33601 0.34582 0.35173 0.35758 0.36127 0.36761 0.37209 0.37355 0.37761 0.38276 0.38542 0.39136 0.39239 0.39862 0.40427 0.40681 0.40811 0.41326 0.41801 0.42009 0.42509 0.42613 0.43229 0.43459 0.44099 0.44398 0.44769 0.45258 0.45416 0.47080 0.47369 0.47802 0.48577 0.49097 0.49905 0.49956 0.50553 0.51068 0.52181 0.52269 0.52821 0.53325 0.53952 0.55045 0.56039 0.56135 0.57849 0.58432 0.60026 0.62236 0.63422 0.64511 0.65004 0.66547 0.67185 0.67296 0.68262 0.69646 0.71401 0.72419 0.73246 0.74308 0.77139 0.78147 0.80088 0.80904 0.82228 0.83849 0.84891 0.86268 0.86355 0.88357 0.89915 0.90872 0.91497 0.91934 0.92511 0.94266 0.94857 0.96425 0.96678 0.97398 0.98864 0.98912 0.99264 1.00363 1.01108 1.01875 1.02693 1.03311 1.03447 1.05351 1.05844 1.06420 1.08176 1.08506 1.09374 1.10419 1.11016 1.11880 1.12101 1.13257 1.14633 1.14745 1.15184 1.15817 1.16916 1.17314 1.18889 1.20152 1.20245 1.20765 1.21263 1.21971 1.23737 1.26816 1.27992 1.32330 1.32619 1.33617 1.34663 1.37053 1.37780 1.42064 1.42889 1.43201 1.46709 1.48312 1.58902 1.79306 1.81257 1.82160 22.28720 22.32695 22.48723 22.53143 22.54412 22.55518 22.57061 22.59147 22.60494 22.60987 22.62311 22.63916 22.65116 22.67424 22.67980 22.69173 22.70109 22.71227 22.71420 22.72230 22.79859 22.81200 31.50453 31.50552 41.57489 41.59324 41.59958</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.296490 -0.292846 -0.280340 -0.711160 -0.712166 -0.371221 -0.368730 -0.353108 -0.356074 -0.400060 -0.354928 -0.296767 -0.695998 0.110837 0.349176 -0.473752 -0.324338 -0.548667 0.535973 -0.431336 0.200831 0.256398 -0.273712 -0.554760 0.555760 -0.462938 -0.546575 0.192909 0.183059 0.183544 0.185714 0.225510 0.180585 0.188586 0.187567 0.189257 0.211489 0.195248 0.191999 0.193073 0.207340 0.214848 0.210309 0.209799 0.219117 0.272396 0.236149 0.241356 0.214518 0.300960 0.304377 0.222280 0.228259 0.214314 0.299057 0.302773 0.219851 0.217408 0.253341</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.296490 -0.292846 -0.280340 -0.105823 -0.110336 0.004747 0.000528 0.052986 0.020078 0.000687 0.032319 0.103646 -0.061042 0.110837 0.349176 0.017762 -0.088189 -0.307311 0.535973 -0.216818 0.200831 0.256398 -0.051432 -0.326502 0.555760 -0.248624 0.144025</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">-1.63352310e-01 3.03122388e-01 -8.52229975e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.46703032e+02 1.85237932e+00 2.65255270e+02 3.23160877e+00 -1.03281723e+01 2.00034689e+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">-22.2345 -5.7665 -3.1290 -0.0013 -0.0006 0.0007 7.7212 8.5952 13.5136</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">-21.2828 6.6845 12.7000 23.5088 27.5002 40.9304 49.0614 52.4756 76.2291 84.9048 91.3672 99.0016 102.1233 117.7843 123.8152 137.8432 157.3242 191.5377 199.8207 202.3551 209.6992 222.2300 229.2729 261.7757 272.5991 282.6719 295.0702 298.7802 308.2754 317.6891 331.9401 336.3084 352.9767 355.2574 370.6098 388.4477 404.9555 438.0818 445.0770 456.5371 463.8799 480.1636 517.9865 530.1098 542.8776 552.6867 576.9679 603.4393 623.1063 700.9760 705.2960 715.8709 719.1475 720.6237 729.7224 737.0820 750.8831 775.3769 792.5676 811.3489 822.4942 824.2554 872.8156 874.6399 880.5908 894.4945 915.6558 921.0028 929.0418 931.1389 936.9436 944.0729 987.7751 997.2199 1003.5862 1007.9750 1026.6445 1039.5466 1044.4365 1053.2219 1067.0291 1080.7346 1090.7749 1098.7355 1107.0626 1113.4015 1123.4813 1143.0889 1149.1937 1159.3552 1169.0169 1188.2352 1189.8274 1199.1783 1203.6503 1227.2905 1233.3403 1239.7980 1257.3912 1260.6779 1268.2069 1276.6929 1278.1915 1289.0061 1291.9026 1315.0693 1325.2089 1328.1847 1333.7340 1347.0975 1352.7588 1366.5185 1367.7016 1379.1488 1383.3181 1386.0899 1425.0886 1444.8864 1447.3567 1453.4108 1459.6516 1460.6280 1467.1163 1468.1004 1472.0463 1473.9122 1474.9426 1475.7505 1480.6825 1483.0936 1487.1506 1492.1655 1506.5146 1582.7862 1588.4549 1628.0892 1629.4988 1641.1770 1641.7456 2936.3866 2943.3408 2949.1278 2954.4034 2955.0025 2960.2661 2965.2694 2971.0089 2971.6725 2981.2697 2994.0448 2995.4932 3009.2071 3011.1875 3023.8014 3032.2726 3040.7698 3052.3669 3067.7090 3069.6934 3087.5069 3119.0057 3124.4996 3124.7106 3128.0498 3142.5020 3151.6767 3163.1393 3570.8565 3574.2408 3712.0740 3715.1241</array>
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               <property>
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      </module>
   </module>
</module>
