<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="F"
                        id="a1"
                        x3="-1.41569"
                        y3="5.04079"
                        z3="0.39309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.68994"
                        y3="-1.13324"
                        z3="1.16057"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.54225"
                        y3="0.38558"
                        z3="-1.45063"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.44463"
                        y3="-3.27439"
                        z3="-0.36489"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.25448"
                        y3="-1.09767"
                        z3="2.66987"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.48426"
                        y3="-2.09025"
                        z3="-0.50524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.04008"
                        y3="-0.67012"
                        z3="-0.06009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.37785"
                        y3="0.78015"
                        z3="-0.39265"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8871"
                        y3="1.03283"
                        z3="-0.35941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81577"
                        y3="-0.86291"
                        z3="-0.38572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.72389"
                        y3="-3.34245"
                        z3="-0.8982"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47054"
                        y3="0.28766"
                        z3="-0.01206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.49604"
                        y3="0.5919"
                        z3="0.97476"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89017"
                        y3="0.26908"
                        z3="0.27412"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.57551"
                        y3="-0.84947"
                        z3="0.23632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63173"
                        y3="-0.80336"
                        z3="-0.70546"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.58252"
                        y3="-0.95236"
                        z3="0.15587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8988"
                        y3="-2.19095"
                        z3="-0.24335"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8488"
                        y3="-0.57267"
                        z3="1.66238"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.72489"
                        y3="1.55858"
                        z3="0.10062"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.80384"
                        y3="-4.36782"
                        z3="0.23287"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.27922"
                        y3="-3.88714"
                        z3="-2.21477"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.60641"
                        y3="1.42877"
                        z3="0.66611"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.97077"
                        y3="-1.01225"
                        z3="0.42559"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.96361"
                        y3="1.35419"
                        z3="0.92653"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.65475"
                        y3="0.12843"
                        z3="0.80666"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.61174"
                        y3="2.40706"
                        z3="-1.01351"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.12211"
                        y3="1.91095"
                        z3="1.32043"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.11323"
                        y3="3.59748"
                        z3="-0.92425"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.60865"
                        y3="3.09555"
                        z3="1.43112"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.71064"
                        y3="3.91065"
                        z3="0.29991"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4023"
                        y3="-1.37664"
                        z3="-0.84393"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.86374"
                        y3="1.47311"
                        z3="0.30866"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.97694"
                        y3="1.03782"
                        z3="-1.39617"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.12042"
                        y3="2.10655"
                        z3="-0.56872"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.35264"
                        y3="-3.06391"
                        z3="-1.05065"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.57947"
                        y3="0.36081"
                        z3="0.82588"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.50676"
                        y3="1.44708"
                        z3="1.69018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.35032"
                        y3="-1.01089"
                        z3="1.29788"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.84872"
                        y3="-0.6563"
                        z3="-1.76709"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.20739"
                        y3="-5.2567"
                        z3="0.00061"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.84073"
                        y3="-4.70821"
                        z3="0.39568"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.4437"
                        y3="-3.96211"
                        z3="1.18439"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.26809"
                        y3="-3.13687"
                        z3="-3.01141"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.70216"
                        y3="-4.75319"
                        z3="-2.55575"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.3249"
                        y3="-4.2222"
                        z3="-2.09973"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.0774"
                        y3="2.37668"
                        z3="0.76039"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.48202"
                        y3="-1.97479"
                        z3="0.32578"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.48846"
                        y3="-0.58838"
                        z3="-1.38818"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.51318"
                        y3="2.24683"
                        z3="1.22837"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.72183"
                        y3="0.0901"
                        z3="1.01583"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.09712"
                        y3="2.13427"
                        z3="-1.95122"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.22961"
                        y3="1.25442"
                        z3="2.18498"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.20243"
                        y3="4.26133"
                        z3="-1.78302"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.07345"
                        y3="3.37689"
                        z3="2.37498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 25 H 24 F 1 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.2702031999997</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/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,25,26,23,24,27,28,29,30,15,16,8,13,11,20,31,9,7,14,17,10,19,12,18,1,6,3,5,4,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:55FOOO1O1NCCCC3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s8;s6;s6;s10;s9;s12;s7;s10s15;s14;s4s6s17;s2s5s13;s12;s11;s11;s14;s17;s23;s24s25;s20;s20;s27;s28;s1s29s30;s7;s8;s8;s9;s11;s13;s13;s15;s16;s21;s21;s21;s22;s22;s22;s23;s24;s3;s25;s26;s27;s28;s29;s30;/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-16064.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=000195455.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000195455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">31 7 19 9 49 18 19 10 11 18 8 15 32 9 33 34 13 35 12 16 21 22 36 14 20 19 37 38 17 23 16 39 40 18 24 27 28 41 42 43 44 45 46 25 47 26 48 26 50 51 29 52 30 53 31 54 31 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.3353 1.4584 1.3817 1.4279 0.9774 1.2192 1.2063 1.4027 1.5168 1.4421 1.5258 1.505 1.1157 1.5306 1.1119 1.1109 1.5314 1.1185 1.3756 1.4836 1.5288 1.5292 1.1224 1.4483 1.4778 1.4993 1.1178 1.115 1.409 1.4183 1.3341 1.0971 1.0935 1.47 1.4155 1.405 1.4055 1.0954 1.1034 1.0953 1.0944 1.0951 1.1041 1.384 1.0896 1.3835 1.0945 1.4123 1.0908 1.0881 1.3967 1.0906 1.3963 1.0909 1.3977 1.0891 1.398 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 9 10 10 11 2 2 2 8 8 15 7 7 7 9 9 33 3 3 3 8 8 13 6 6 12 6 6 6 21 21 22 10 10 14 9 9 9 19 19 37 12 12 17 7 7 16 10 10 15 14 14 18 4 4 6 2 2 5 12 12 27 11 11 11 41 41 42 11 11 11 44 44 45 14 14 25 17 17 26 23 23 26 24 24 25 20 20 29 20 20 30 27 27 31 28 28 31 1 1 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 49 11 18 18 8 15 32 15 32 32 9 33 34 33 34 34 8 13 35 13 35 35 12 16 16 21 22 36 22 36 36 14 20 20 19 37 38 37 38 38 17 23 23 16 39 39 15 40 40 18 24 24 6 17 17 5 13 13 27 28 28 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 26 50 50 25 51 51 29 52 52 30 53 53 31 54 54 31 55 55 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">123.2917 112.1849 120.3669 120.8703 118.7589 112.6833 103.353 104.0207 111.8164 112.143 112.2622 111.7448 110.6433 109.7221 109.8364 109.7043 104.971 111.1607 110.66 101.3276 111.3133 111.1055 110.8838 121.8819 118.7996 119.3006 109.6231 109.5767 108.1275 112.2778 108.4876 108.6491 120.632 119.9917 119.3763 116.8422 109.202 109.9967 108.599 107.7953 103.5745 118.4372 122.6241 118.9386 123.0436 114.0694 122.8838 122.4589 114.0939 123.3415 121.6454 120.1735 118.181 118.8863 124.5814 116.5322 114.1305 120.707 125.1616 119.969 119.8793 120.1501 111.0343 111.4209 112.1544 107.0166 107.8036 107.1616 112.2617 111.002 111.2439 108.0682 107.0699 106.9482 120.2105 119.3447 120.4448 120.1629 118.5537 121.2834 120.7119 120.1338 119.1543 119.8025 120.58 119.6175 120.3881 119.6657 119.9457 120.3953 119.6473 119.9572 117.9575 120.7741 121.2673 117.9498 120.7467 121.2999 118.4533 118.3937 123.1528</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">19 19 19 7 7 49 49 49 11 11 18 18 10 10 10 18 18 18 10 10 11 11 2 2 2 15 15 15 32 32 32 2 2 8 8 32 32 7 7 7 33 33 33 34 34 34 3 3 3 8 8 8 35 35 35 6 6 16 16 6 6 12 12 6 6 6 22 22 22 36 36 36 6 6 6 21 21 21 36 36 36 10 10 20 20 10 10 14 14 9 9 37 37 38 38 12 12 23 23 12 12 17 17 7 7 39 39 14 14 24 24 14 14 18 18 12 12 28 28 12 12 27 27 14 14 47 47 17 17 48 48 23 23 50 50 20 20 52 52 20 20 53 53 27 27 54 54 28 28 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">7 7 7 19 19 9 9 9 10 10 10 10 11 11 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 14 20 20 20 20 19 19 19 19 19 19 17 17 17 17 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">8 15 32 5 13 8 13 35 12 16 12 16 21 22 36 21 22 36 4 17 4 17 9 33 34 9 33 34 9 33 34 16 39 16 39 16 39 3 13 35 3 13 35 3 13 35 19 37 38 19 37 38 19 37 38 14 20 14 20 15 40 15 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 17 23 17 23 27 28 27 28 2 5 2 5 2 5 18 24 18 24 25 47 25 47 10 40 10 40 4 6 4 6 26 48 26 48 29 52 29 52 30 53 30 53 26 50 26 50 25 51 25 51 24 51 24 51 31 54 31 54 31 55 31 55 1 30 1 30 1 29 1 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">24.1299 145.0065 -97.5675 178.9006 -1.4446 65.8217 -58.4067 -176.0573 179.0139 -2.536 -0.2624 178.1876 -117.7962 118.5647 0.3003 61.4953 -62.1438 179.5918 -179.6296 0.3008 1.0826 -178.987 -50.2489 72.4797 -172.1598 -166.1574 -43.4288 71.9317 66.7245 -170.5469 -55.1864 165.9395 -14.6902 -72.5976 106.7728 54.4562 -126.1734 -69.9864 53.8711 177.9787 166.8261 -69.3164 54.7912 51.9347 175.7922 -60.1002 92.5506 -31.144 -144.1745 -31.5905 -155.285 91.6844 -155.8234 80.482 -32.5486 -0.0096 179.9924 -178.4521 1.5499 98.4382 -85.1851 -83.071 93.3057 176.2969 -64.5153 55.6149 -61.6646 57.5232 177.6534 58.4246 177.6124 -62.2574 -55.0728 -176.1456 64.8903 -177.1376 61.7896 -57.1746 62.867 -58.2058 -177.17 0.2242 -179.8223 -179.7778 0.1757 -90.1283 89.412 89.8737 -90.586 5.454 -174.9313 129.4564 -50.9289 -118.9451 60.6696 -0.1718 179.9435 179.8731 -0.0117 -179.9477 0.0945 0.0055 -179.9523 174.5087 -1.5314 -4.8067 179.1532 179.8425 -0.0834 -0.2705 179.8036 -0.0025 179.9788 -179.8911 0.0901 178.7288 -1.519 -0.8102 178.9419 -178.6481 1.5093 0.8914 -178.9512 0.0148 -179.972 179.9721 -0.0147 0.0227 179.9874 -179.9581 0.0067 -0.0291 -179.9942 179.9579 -0.0072 0.1818 179.8095 -179.5697 0.0581 -0.339 -179.6587 179.5032 0.1834 -179.4362 0.3839 0.938 -179.2419 179.5148 -0.3054 -1.1695 179.0104</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">320</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 22710 LenP2D= 68804.</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= 358 RedAO= T EigKep= 4.25D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 16 out of a maximum of 320</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="310">2.66571 2.87381 2.65928 2.79218 1.87311 2.40694 2.35392 2.67505 2.86232 2.69139 2.90542 2.83862 2.09182 2.91325 2.09257 2.08560 2.90614 2.08349 2.64064 2.81356 2.92129 2.91865 2.08543 2.75672 2.83656 2.89879 2.08583 2.09295 2.70635 2.70278 2.56764 2.07312 2.08117 2.79059 2.68364 2.68356 2.68362 2.08869 2.07823 2.08777 2.08983 2.08882 2.08047 2.65154 2.06747 2.65140 2.06863 2.68856 2.07077 2.06933 2.66894 2.06954 2.67004 2.07016 2.65581 2.06727 2.65589 2.06717 2.15462 1.92173 2.09002 2.14015 2.05240 1.95655 1.84732 1.83968 1.97303 1.91690 1.92488 1.93072 1.93073 1.88852 1.91728 1.91876 1.87684 1.93857 1.95671 1.80853 1.91201 1.92197 1.92407 2.11804 2.03092 2.13265 1.95069 1.94311 1.82994 1.97564 1.85928 1.89640 2.08196 2.11840 2.08109 2.00714 1.94361 1.91495 1.87720 1.85586 1.85726 2.07842 2.14242 2.06167 2.15210 2.02348 2.10734 2.18542 2.02742 2.06955 2.12016 2.10407 2.05896 2.11286 2.14689 2.02335 2.06046 2.07869 2.14352 2.10750 2.10722 2.06811 1.89612 1.94397 1.93403 1.90113 1.88353 1.90379 1.94221 1.90928 1.92848 1.88724 1.89704 1.89863 2.10774 2.08383 2.09158 2.10169 2.05362 2.12787 2.10460 2.08859 2.08998 2.08648 2.10037 2.09631 2.11699 2.08048 2.08571 2.11636 2.08288 2.08387 2.06134 2.12475 2.09705 2.06146 2.12450 2.09722 2.07061 2.07070 2.14187 0.37790 2.53640 -1.70692 3.06436 -0.11075 1.48541 -0.66013 -2.73465 3.01204 -0.18859 -0.09100 2.99155 -2.09755 1.95720 -0.09024 1.00740 -1.22103 3.01471 -3.05584 0.09955 0.12352 -3.00427 -0.85745 1.27113 -2.96028 -2.94377 -0.81518 1.23659 1.18150 -2.97310 -0.92133 2.11515 -1.05127 -2.01993 1.09683 0.13359 -3.03283 -1.08515 1.08593 -3.07834 3.06157 -1.05054 1.06839 0.99954 -3.11256 -0.99364 1.34883 -0.79210 -2.84369 -0.81164 -2.95258 1.27902 -2.92930 1.21296 -0.83864 0.01918 3.09700 -3.05989 0.01792 2.24694 -0.93849 -0.95423 2.14352 2.98853 -1.20064 0.92212 -1.08379 1.01023 3.13298 0.99931 3.09333 -1.06710 -0.95754 -3.04175 1.15165 3.11078 1.02656 -1.06322 1.04914 -1.03507 -3.12486 0.03511 3.13635 -3.04408 0.05716 -1.26291 1.90780 1.81493 -1.29754 0.33350 -2.84329 2.50966 -0.66713 -1.78953 1.31687 -0.02207 3.11673 -3.12519 0.01362 -3.11598 0.01678 -0.01437 3.11839 3.03734 -0.05944 -0.07827 3.10813 3.11272 -0.04297 -0.02615 3.10134 -0.00275 -3.14136 3.13615 -0.00246 -3.13529 0.00608 -0.02218 3.11919 3.13506 -0.01937 0.02195 -3.13249 0.00428 3.14122 -3.12845 0.00850 -0.00767 3.14044 3.13081 -0.00426 0.00696 -3.14114 -3.12999 0.00510 0.00742 3.13779 -3.13395 -0.00358 -0.00698 3.13622 -3.13573 0.00748 -3.13840 0.00841 0.01424 -3.12214 3.13818 -0.00862 -0.00500 3.13139</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">0.000082 0.000013 0.008235 0.002351</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">-5.078919e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">31 7 19 9 49 18 19 10 11 18 8 15 32 9 33 34 13 35 12 16 21 22 36 14 20 19 37 38 17 23 16 39 40 18 24 27 28 41 42 43 44 45 46 25 47 26 48 26 50 51 29 52 30 53 31 54 31 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4106 1.5206 1.4073 1.4775 0.9912 1.2737 1.2456 1.4155 1.5146 1.4241 1.5375 1.5021 1.107 1.5416 1.1073 1.1037 1.5379 1.1025 1.3974 1.4888 1.5459 1.5445 1.1036 1.4588 1.5011 1.5339 1.1038 1.1076 1.4322 1.4303 1.3588 1.097 1.1013 1.4767 1.4201 1.4201 1.42 1.1053 1.0998 1.1048 1.1059 1.1053 1.1009 1.4031 1.094 1.4031 1.0947 1.4227 1.0958 1.095 1.4124 1.0951 1.4129 1.0955 1.4054 1.0939 1.4054 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 9 10 10 11 2 2 2 8 8 15 7 7 7 9 9 33 3 3 3 8 8 13 6 6 12 6 6 6 21 21 22 10 10 14 9 9 9 19 19 37 12 12 17 7 7 16 10 10 15 14 14 18 4 4 6 2 2 5 12 12 27 11 11 11 41 41 42 11 11 11 44 44 45 14 14 25 17 17 26 23 23 26 24 24 25 20 20 29 20 20 30 27 27 31 28 28 31 1 1 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 49 11 18 18 8 15 32 15 32 32 9 33 34 33 34 34 8 13 35 13 35 35 12 16 16 21 22 36 22 36 36 14 20 20 19 37 38 37 38 38 17 23 23 16 39 39 15 40 40 18 24 24 6 17 17 5 13 13 27 28 28 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 26 50 50 25 51 51 29 52 52 30 53 53 31 54 54 31 55 55 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">123.4241 110.1124 119.7399 122.6266 117.5979 112.11 105.8483 105.4204 113.0318 109.8311 110.2749 110.6314 110.6213 108.1998 109.8506 109.9265 107.5441 111.0858 112.1048 103.602 109.5617 110.123 110.2367 121.3531 116.3669 122.1893 111.7673 111.3309 104.8533 113.1813 106.5378 108.659 119.2863 121.38 119.2351 115.009 111.356 109.7133 107.56 106.3198 106.4241 119.0862 122.7477 118.1274 123.3086 115.9445 120.7313 125.1978 116.1635 118.5925 121.4708 120.552 117.977 121.0547 123.0069 115.9337 118.0506 119.103 122.8154 120.738 120.7436 118.4982 108.6378 111.3784 110.8149 108.9361 107.917 109.0732 111.2833 109.3929 110.4883 108.1325 108.6904 108.7872 120.7629 119.391 119.8443 120.4174 117.6676 121.9149 120.5833 119.6694 119.7467 119.5508 120.3384 120.1097 121.2942 119.2036 119.5022 121.2572 119.343 119.3959 118.1004 121.7417 120.1548 118.1108 121.7259 120.1633 118.6356 118.6384 122.7254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">19 19 19 7 7 49 49 49 11 11 18 18 10 10 10 18 18 18 10 10 11 11 2 2 2 15 15 15 32 32 32 2 2 8 8 32 32 7 7 7 33 33 33 34 34 34 3 3 3 8 8 8 35 35 35 6 6 16 16 6 6 12 12 6 6 6 22 22 22 36 36 36 6 6 6 21 21 21 36 36 36 10 10 20 20 10 10 14 14 9 9 37 37 38 38 12 12 23 23 12 12 17 17 7 7 39 39 14 14 24 24 14 14 18 18 12 12 28 28 12 12 27 27 14 14 47 47 17 17 48 48 23 23 50 50 20 20 52 52 20 20 53 53 27 27 54 54 28 28 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">7 7 7 19 19 9 9 9 10 10 10 10 11 11 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 14 20 20 20 20 19 19 19 19 19 19 17 17 17 17 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">8 15 32 5 13 8 13 35 12 16 12 16 21 22 36 21 22 36 4 17 4 17 9 33 34 9 33 34 9 33 34 16 39 16 39 16 39 3 13 35 3 13 35 3 13 35 19 37 38 19 37 38 19 37 38 14 20 14 20 15 40 15 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 17 23 17 23 27 28 27 28 2 5 2 5 2 5 18 24 18 24 25 47 25 47 10 40 10 40 4 6 4 6 26 48 26 48 29 52 29 52 30 53 30 53 26 50 26 50 25 51 25 51 24 51 24 51 31 54 31 54 31 55 31 55 1 30 1 30 1 29 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">21.8357 145.4992 -97.6305 175.393 -6.5743 84.9143 -38.0369 -156.8785 172.5826 -10.8086 -5.1958 171.4131 -120.1941 112.1463 -5.17 57.6947 -69.9649 172.7187 -175.0995 5.664 7.0771 -172.1593 -49.1664 72.7954 -169.6396 -168.7053 -46.7435 70.8216 67.6807 -170.3575 -52.7924 121.2267 -60.2043 -115.6915 62.8774 7.6777 -173.7534 -62.2483 62.1554 -176.4355 175.3384 -60.2579 61.1513 57.1894 -178.4069 -56.9977 77.3233 -45.3514 -162.9062 -46.4847 -169.1595 73.2857 -167.8254 69.4999 -48.0549 1.1092 177.4706 -175.3004 1.061 128.858 -53.6596 -54.564 122.9185 171.1728 -68.8399 52.7774 -62.1668 57.8206 179.4379 57.1872 177.1745 -61.2081 -54.8612 -174.2814 65.982 178.2478 58.8275 -60.9091 60.1208 -59.2995 -179.0361 1.9987 179.694 -174.4416 3.2538 -72.4641 109.1967 103.8991 -74.4401 19.2291 -162.8368 143.9167 -38.1491 -102.4006 75.5335 -1.2756 178.5737 -179.0777 0.7716 -178.5286 0.9687 -0.8123 178.685 173.9901 -3.4364 -4.5128 178.0607 178.3548 -2.4252 -1.4982 177.7218 -0.1569 -179.9873 179.6975 -0.1328 -179.643 0.3359 -1.2672 178.7117 179.6302 -1.0947 1.2546 -179.4704 0.2393 179.9758 -179.2557 0.4808 -0.4345 179.934 179.3885 -0.243 0.3961 -179.9716 -179.3402 0.2921 0.4176 179.784 -179.5612 -0.1948 -0.3937 179.6958 -179.6684 0.4211 -179.81 0.4928 0.8131 -178.884 179.7984 -0.5045 -0.2897</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-1.415688"
                                 y3="5.040794"
                                 z3="0.393086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.689944"
                                 y3="-1.133243"
                                 z3="1.160566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.542253"
                                 y3="0.385577"
                                 z3="-1.450629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.444629"
                                 y3="-3.274392"
                                 z3="-0.364886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.254482"
                                 y3="-1.09767"
                                 z3="2.66987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.484255"
                                 y3="-2.090252"
                                 z3="-0.50524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.040082"
                                 y3="-0.670118"
                                 z3="-0.060093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.377854"
                                 y3="0.78015"
                                 z3="-0.392649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.887101"
                                 y3="1.032834"
                                 z3="-0.359408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.815767"
                                 y3="-0.862913"
                                 z3="-0.385723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.723893"
                                 y3="-3.342453"
                                 z3="-0.8982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.470541"
                                 y3="0.28766"
                                 z3="-0.012057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.496042"
                                 y3="0.591896"
                                 z3="0.974763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.890165"
                                 y3="0.269076"
                                 z3="0.274119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.575506"
                                 y3="-0.849466"
                                 z3="0.236319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.631733"
                                 y3="-0.803357"
                                 z3="-0.70546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.58252"
                                 y3="-0.952359"
                                 z3="0.155866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.898803"
                                 y3="-2.190953"
                                 z3="-0.243352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.848799"
                                 y3="-0.572668"
                                 z3="1.662377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.72489"
                                 y3="1.558578"
                                 z3="0.100619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.803838"
                                 y3="-4.367821"
                                 z3="0.232872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.279217"
                                 y3="-3.887137"
                                 z3="-2.214769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.60641"
                                 y3="1.42877"
                                 z3="0.666105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.970768"
                                 y3="-1.012251"
                                 z3="0.425587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.963609"
                                 y3="1.354186"
                                 z3="0.926526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.654755"
                                 y3="0.128431"
                                 z3="0.80666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.611739"
                                 y3="2.407059"
                                 z3="-1.013512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.122114"
                                 y3="1.910954"
                                 z3="1.320432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.113225"
                                 y3="3.597484"
                                 z3="-0.924253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.608654"
                                 y3="3.095548"
                                 z3="1.431117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.710642"
                                 y3="3.910653"
                                 z3="0.299909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.402302"
                                 y3="-1.376638"
                                 z3="-0.843931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.863738"
                                 y3="1.473111"
                                 z3="0.308656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.976942"
                                 y3="1.037821"
                                 z3="-1.396172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.120416"
                                 y3="2.10655"
                                 z3="-0.568716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.352643"
                                 y3="-3.063912"
                                 z3="-1.050646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.579468"
                                 y3="0.360813"
                                 z3="0.825876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.506758"
                                 y3="1.447082"
                                 z3="1.690182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.350317"
                                 y3="-1.010885"
                                 z3="1.297883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.848716"
                                 y3="-0.656297"
                                 z3="-1.767085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.207393"
                                 y3="-5.256699"
                                 z3="0.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.840733"
                                 y3="-4.708208"
                                 z3="0.395682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.443698"
                                 y3="-3.962112"
                                 z3="1.184387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.268085"
                                 y3="-3.136867"
                                 z3="-3.011408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.702159"
                                 y3="-4.753192"
                                 z3="-2.555752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.324896"
                                 y3="-4.2222"
                                 z3="-2.099734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.077402"
                                 y3="2.376675"
                                 z3="0.76039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.482023"
                                 y3="-1.974794"
                                 z3="0.325781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.48846"
                                 y3="-0.588378"
                                 z3="-1.388178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.513175"
                                 y3="2.24683"
                                 z3="1.228372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.721827"
                                 y3="0.090099"
                                 z3="1.015828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.097122"
                                 y3="2.134273"
                                 z3="-1.951221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.229614"
                                 y3="1.254416"
                                 z3="2.184978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.202426"
                                 y3="4.261329"
                                 z3="-1.783017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.073447"
                                 y3="3.37689"
                                 z3="2.374976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 24 F 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.2702031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,25,26,23,24,27,28,29,30,15,16,8,13,11,20,31,9,7,14,17,10,19,12,18,1,6,3,5,4,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:55FOOO1O1NCCCC3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s8;s6;s6;s10;s9;s12;s7;s10s15;s14;s4s6s17;s2s5s13;s12;s11;s11;s14;s17;s23;s24s25;s20;s20;s27;s28;s1s29s30;s7;s8;s8;s9;s11;s13;s13;s15;s16;s21;s21;s21;s22;s22;s22;s23;s24;s3;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1940387 0.1006043 0.0744867</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.07468 -0.06601 -0.05937 -0.05521 -0.04953 -0.04339 -0.00220 0.01176 0.02995 0.05156 0.06009 0.06538 0.07439 0.07848 0.08563 0.08811 0.09338 0.09999 0.10276 0.10600 0.11416 0.11734 0.11843 0.12132 0.12478 0.12740 0.13038 0.13179 0.13486 0.13643 0.13846 0.14614 0.14842 0.15200 0.15593 0.15983 0.16346 0.16587 0.17767 0.17853 0.18239 0.18732 0.18927 0.19642 0.20062 0.20477 0.20969 0.21054 0.21483 0.21584 0.22204 0.22450 0.23322 0.23952 0.24258 0.24638 0.25024 0.25289 0.26488 0.26922 0.27464 0.27810 0.28050 0.28458 0.28691 0.29219 0.29653 0.29831 0.30046 0.30567 0.30858 0.31980 0.32286 0.32472 0.33037 0.33207 0.33578 0.33845 0.33988 0.34316 0.34705 0.35079 0.35179 0.35420 0.35779 0.36673 0.37155 0.37864 0.37963 0.38412 0.38897 0.39326 0.39725 0.39851 0.40068 0.40866 0.41577 0.42217 0.42513 0.42594 0.43500 0.43584 0.43751 0.44814 0.45540 0.45724 0.46284 0.47152 0.47349 0.49197 0.49654 0.50045 0.50610 0.50872 0.51378 0.52081 0.52394 0.53034 0.53634 0.54379 0.54609 0.56273 0.56783 0.58304 0.58862 0.59131 0.60345 0.61855 0.62327 0.63332 0.63908 0.64042 0.64487 0.65458 0.65627 0.66301 0.68177 0.69415 0.70600 0.71382 0.72272 0.73685 0.74373 0.75281 0.75692 0.76747 0.77904 0.79464 0.80133 0.82472 0.83102 0.84486 0.84752 0.85207 0.87227 0.88240 0.88910 0.89257 0.89358 0.89594 0.90548 0.91015 0.91535 0.91859 0.93888 0.94485 0.95545 0.96220 0.96593 0.98356 0.98749 0.99051 0.99435 1.01263 1.03082 1.03400 1.03669 1.05787 1.06516 1.07039 1.08202 1.09291 1.11152 1.12126 1.12300 1.13692 1.14780 1.15540 1.16397 1.17743 1.17980 1.18540 1.19475 1.21511 1.23306 1.23416 1.25355 1.26315 1.28116 1.28532 1.30537 1.31751 1.33357 1.35021 1.37346 1.38398 1.41866 1.47921 1.48198 1.51299 1.55051 1.64704 1.66605 1.74592 1.80896 1.94456 22.27653 22.38271 22.39493 22.45860 22.49698 22.51366 22.53174 22.54478 22.55311 22.56627 22.57394 22.60583 22.62066 22.63781 22.64117 22.65099 22.65805 22.67155 22.67660 22.69320 22.72614 22.73990 22.78094 22.79423 22.83097 31.53578 41.48158 41.50331 41.57788 41.59634 52.98731</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.807816"
                                 y3="-1.261652"
                                 z3="0.736128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.488844"
                                 y3="0.433454"
                                 z3="-1.732197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.575023"
                                 y3="-3.315755"
                                 z3="-0.568823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.692459"
                                 y3="-1.792767"
                                 z3="1.896726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.552108"
                                 y3="-2.127305"
                                 z3="-0.436669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.029383"
                                 y3="-0.391828"
                                 z3="-0.238378">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.562391"
                                 y3="1.049729"
                                 z3="-0.280428">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.094366"
                                 y3="1.057628"
                                 z3="-0.452387">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.853946"
                                 y3="-0.906795"
                                 z3="-0.27403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.780986"
                                 y3="-3.405881"
                                 z3="-0.690781">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.514209"
                                 y3="0.262637"
                                 z3="0.112261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.751568"
                                 y3="0.367757"
                                 z3="0.754747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.956422"
                                 y3="0.229485"
                                 z3="0.328964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.593337"
                                 y3="-0.475054"
                                 z3="0.194348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.596002"
                                 y3="-0.924372"
                                 z3="-0.611665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.667221"
                                 y3="-0.992248"
                                 z3="0.098221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.968788"
                                 y3="-2.222144"
                                 z3="-0.32618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.115379"
                                 y3="-0.966432"
                                 z3="1.164777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.784918"
                                 y3="1.569297"
                                 z3="0.23064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.041173"
                                 y3="-4.460514"
                                 z3="0.409166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.033952"
                                 y3="-3.940394"
                                 z3="-2.117587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.706941"
                                 y3="1.38293"
                                 z3="0.718759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.075601"
                                 y3="-1.051563"
                                 z3="0.270326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.098192"
                                 y3="1.311021"
                                 z3="0.886177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.791508"
                                 y3="0.088331"
                                 z3="0.666159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.357833"
                                 y3="2.269766"
                                 z3="-0.928501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.537485"
                                 y3="2.149871"
                                 z3="1.502716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.32259"
                                 y3="3.503567"
                                 z3="-0.830994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.141076"
                                 y3="3.383033"
                                 z3="1.626332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.560337"
                                 y3="4.028929"
                                 z3="0.450643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.159999"
                                 y3="-0.869553"
                                 z3="-1.228425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.28478"
                                 y3="1.595236"
                                 z3="0.642342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.08586"
                                 y3="1.568798"
                                 z3="-1.129862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.460283"
                                 y3="2.093513"
                                 z3="-0.545457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.280838"
                                 y3="-3.117694"
                                 z3="-0.604796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.825346"
                                 y3="0.184043"
                                 z3="0.577224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.689281"
                                 y3="1.027911"
                                 z3="1.641884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.377371"
                                 y3="-0.124394"
                                 z3="1.211124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.85665"
                                 y3="-1.298402"
                                 z3="-1.614174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.339965"
                                 y3="-5.302478"
                                 z3="0.264193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.07154"
                                 y3="-4.842175"
                                 z3="0.362926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.858499"
                                 y3="-4.034921"
                                 z3="1.412197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.808845"
                                 y3="-3.17164"
                                 z3="-2.880008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.380171"
                                 y3="-4.811877"
                                 z3="-2.304318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.083274"
                                 y3="-4.253498"
                                 z3="-2.231382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.187596"
                                 y3="2.332375"
                                 z3="0.879319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.570935"
                                 y3="-2.009216"
                                 z3="0.080986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.551691"
                                 y3="-0.550124"
                                 z3="-1.62663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.655552"
                                 y3="2.205956"
                                 z3="1.184867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.877354"
                                 y3="0.040861"
                                 z3="0.799527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.561632"
                                 y3="1.842856"
                                 z3="-1.916203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.868842"
                                 y3="1.625583"
                                 z3="2.405716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.651765"
                                 y3="4.051014"
                                 z3="-1.71905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.340068"
                                 y3="3.83477"
                                 z3="2.602508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 24 F 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.2702031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,25,26,23,24,27,28,29,30,15,16,8,13,11,20,31,9,7,14,17,10,19,12,18,1,6,3,5,4,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:55FOOO1O1NCCCC3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s8;s6;s6;s10;s9;s12;s7;s10s15;s14;s4s6s17;s2s5s13;s12;s11;s11;s14;s17;s23;s24s25;s20;s20;s27;s28;s1s29s30;s7;s8;s8;s9;s11;s13;s13;s15;s16;s21;s21;s21;s22;s22;s22;s23;s24;s3;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1852469 0.0973620 0.0700179</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= 336 336 337 338 339 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 22446 LenP2D= 67748.</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= 358 RedAO= T EigKep= 4.74D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 342 342 342 342 342 MxSgAt= 55 MxSgA2= 55.</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">-1420.12719842027</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.96289556026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164302860012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.48060583556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.517710275300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.54511813225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064512296687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.71569042850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170572296258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72614723084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010456802338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72857866139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002431430546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72915347478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000574813393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72920017333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046698548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72920773589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007562564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72942019374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212457845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944074106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020547321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72943582243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004918626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944142705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005604613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944161312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944161627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944161658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944161669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72944161670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1420.72944162</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.415383986348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.409080632258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.526548185616e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.80691820e-03 1.03781865e+00 -1.02910975e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.031037047 0.050492733 0.004271554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006184258 -0.004372187 0.000954622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014634633 -0.003856809 -0.027356908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041792665 -0.062798624 -0.004679946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034075264 -0.020159542 0.057460425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716322 0.008330436 0.000485200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003547134 -0.004931173 -0.007336819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006346716 0.016929190 -0.002277849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002302966 0.017868019 0.003078129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668417 -0.007709575 0.000029689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050995 0.003761985 -0.000487658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009057728 0.003286879 0.003649654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015169794 0.018568092 0.003215959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010393026 0.003227842 -0.001585729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013415152 -0.002589252 0.001607012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017709516 -0.003370275 -0.009586534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004708049 -0.008499668 -0.000752534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039453056 0.046353155 0.001338429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014401494 0.008794423 -0.027008217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321801 -0.005993060 -0.000953315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005724394 -0.007612146 0.006839884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009378106 -0.006037731 -0.005613629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008595640 0.005731399 -0.000546937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599368 -0.014475910 -0.003435979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010226630 0.006889080 0.003548646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009710023 0.005160606 0.003064148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003319095 -0.001718182 -0.003348471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264890 -0.002204744 0.003956487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025692 0.003116447 -0.004683463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236205 0.000717623 0.005492736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019198719 -0.031601033 -0.003337590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005514625 0.005482135 -0.003139235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001262371 -0.004347664 0.000733575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002546634 -0.003079884 0.002713706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005119284 -0.007461328 0.006712350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012769946 0.001998867 0.003189547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007372226 -0.000013346 0.000763507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859332 -0.005431612 -0.000761096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002035971 0.001186062 -0.000966511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006893302 -0.000436938 -0.003550358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005414922 -0.003841259 -0.003045930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910910 0.001502324 -0.001951756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072848 0.003767986 0.004455486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002373761 0.005845786 -0.004642574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098142 -0.004331242 -0.000944332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002014907 0.000956015 0.001673543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494293 0.002809292 0.000288376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968241 -0.000788794 -0.000346333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000628782 -0.011532057 0.001124492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001277179 0.003196979 0.000940987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004722328 -0.000606200 0.000847147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001364371 -0.001228744 -0.002435801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396031 -0.002016162 0.001714190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068289 0.003809968 -0.001044801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002555238 0.003261818 0.001670823</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062798624</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012505267</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">-1420.76029111253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031887837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027765840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031816025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000718126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031909648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000936227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031913249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031914760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031914864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031914871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76031914870</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">-1420.76031915</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.413829539031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.306154360405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.475949679421e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
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               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 18:19:55 2017</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  <module cmlx:templateRef="l601.mullik">
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                        y3="-0.8695535"
                        z3="-1.22842453"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.28478036"
                        y3="1.59523578"
                        z3="0.64234223"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08586001"
                        y3="1.56879794"
                        z3="-1.12986193"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.4602827"
                        y3="2.09351271"
                        z3="-0.54545676"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.28083841"
                        y3="-3.11769363"
                        z3="-0.60479595"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.8253462"
                        y3="0.18404336"
                        z3="0.57722435"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.68928108"
                        y3="1.02791118"
                        z3="1.64188375"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.37737097"
                        y3="-0.12439423"
                        z3="1.21112441"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.85664977"
                        y3="-1.29840225"
                        z3="-1.61417358"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.33996514"
                        y3="-5.30247809"
                        z3="0.26419251"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.07153989"
                        y3="-4.84217478"
                        z3="0.36292574"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.85849874"
                        y3="-4.03492075"
                        z3="1.41219747"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.80884492"
                        y3="-3.17163971"
                        z3="-2.88000773"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.38017146"
                        y3="-4.81187669"
                        z3="-2.30431833"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.08327396"
                        y3="-4.25349817"
                        z3="-2.23138245"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.18759632"
                        y3="2.33237543"
                        z3="0.87931906"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.57093534"
                        y3="-2.00921608"
                        z3="0.08098553"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.55169082"
                        y3="-0.55012408"
                        z3="-1.62662957"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.65555197"
                        y3="2.20595592"
                        z3="1.18486698"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.87735438"
                        y3="0.04086055"
                        z3="0.79952675"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.5616324"
                        y3="1.84285632"
                        z3="-1.91620302"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.86884165"
                        y3="1.62558326"
                        z3="2.40571571"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.65176528"
                        y3="4.05101384"
                        z3="-1.71904999"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.34006771"
                        y3="3.83476968"
                        z3="2.60250765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.2702031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,25,26,23,24,27,28,29,30,15,16,8,13,11,20,31,9,7,14,17,10,19,12,18,1,6,3,5,4,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:55FOOO1O1NCCCC3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s8;s6;s6;s10;s9;s12;s7;s10s15;s14;s4s6s17;s2s5s13;s12;s11;s11;s14;s17;s23;s24s25;s20;s20;s27;s28;s1s29s30;s7;s8;s8;s9;s11;s13;s13;s15;s16;s21;s21;s21;s22;s22;s22;s23;s24;s3;s25;s26;s27;s28;s29;s30;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H24FNO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.24263"
                        y3="5.25863"
                        z3="0.56132"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.80782"
                        y3="-1.26165"
                        z3="0.73613"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.48884"
                        y3="0.43345"
                        z3="-1.7322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.57502"
                        y3="-3.31576"
                        z3="-0.56882"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.69246"
                        y3="-1.79277"
                        z3="1.89673"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.55211"
                        y3="-2.12731"
                        z3="-0.43667"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.02938"
                        y3="-0.39183"
                        z3="-0.23838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.56239"
                        y3="1.04973"
                        z3="-0.28043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.09437"
                        y3="1.05763"
                        z3="-0.45239"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.85395"
                        y3="-0.9068"
                        z3="-0.27403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78099"
                        y3="-3.40588"
                        z3="-0.69078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51421"
                        y3="0.26264"
                        z3="0.11226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.75157"
                        y3="0.36776"
                        z3="0.75475"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.95642"
                        y3="0.22949"
                        z3="0.32896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.59334"
                        y3="-0.47505"
                        z3="0.19435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.5960"
                        y3="-0.92437"
                        z3="-0.61167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66722"
                        y3="-0.99225"
                        z3="0.09822"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.96879"
                        y3="-2.22214"
                        z3="-0.32618"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.11538"
                        y3="-0.96643"
                        z3="1.16478"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.78492"
                        y3="1.5693"
                        z3="0.23064"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.04117"
                        y3="-4.46051"
                        z3="0.40917"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.03395"
                        y3="-3.94039"
                        z3="-2.11759"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.70694"
                        y3="1.38293"
                        z3="0.71876"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.0756"
                        y3="-1.05156"
                        z3="0.27033"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.09819"
                        y3="1.31102"
                        z3="0.88618"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.79151"
                        y3="0.08833"
                        z3="0.66616"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.35783"
                        y3="2.26977"
                        z3="-0.9285"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.53749"
                        y3="2.14987"
                        z3="1.50272"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.32259"
                        y3="3.50357"
                        z3="-0.83099"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.14108"
                        y3="3.38303"
                        z3="1.62633"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.56034"
                        y3="4.02893"
                        z3="0.45064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1600"
                        y3="-0.86955"
                        z3="-1.22843"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.28478"
                        y3="1.59524"
                        z3="0.64234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08586"
                        y3="1.5688"
                        z3="-1.12986"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.46028"
                        y3="2.09351"
                        z3="-0.54546"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.28084"
                        y3="-3.11769"
                        z3="-0.6048"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.82535"
                        y3="0.18404"
                        z3="0.57722"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.68928"
                        y3="1.02791"
                        z3="1.64188"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.37737"
                        y3="-0.12439"
                        z3="1.21112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.85665"
                        y3="-1.2984"
                        z3="-1.61417"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.33997"
                        y3="-5.30248"
                        z3="0.26419"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.07154"
                        y3="-4.84218"
                        z3="0.36293"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.8585"
                        y3="-4.03492"
                        z3="1.4122"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.80885"
                        y3="-3.17164"
                        z3="-2.88001"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.38017"
                        y3="-4.81188"
                        z3="-2.30432"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.08327"
                        y3="-4.2535"
                        z3="-2.23138"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.1876"
                        y3="2.33238"
                        z3="0.87932"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.57094"
                        y3="-2.00922"
                        z3="0.08099"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.55169"
                        y3="-0.55012"
                        z3="-1.62663"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.65555"
                        y3="2.20596"
                        z3="1.18487"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.87735"
                        y3="0.04086"
                        z3="0.79953"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.56163"
                        y3="1.84286"
                        z3="-1.9162"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.86884"
                        y3="1.62558"
                        z3="2.40572"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.65177"
                        y3="4.05101"
                        z3="-1.71905"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.34007"
                        y3="3.83477"
                        z3="2.60251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 25 H 24 F 1 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.2702031999997</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/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,25,26,23,24,27,28,29,30,15,16,8,13,11,20,31,9,7,14,17,10,19,12,18,1,6,3,5,4,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:55FOOO1O1NCCCC3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s8;s6;s6;s10;s9;s12;s7;s10s15;s14;s4s6s17;s2s5s13;s12;s11;s11;s14;s17;s23;s24s25;s20;s20;s27;s28;s1s29s30;s7;s8;s8;s9;s11;s13;s13;s15;s16;s21;s21;s21;s22;s22;s22;s23;s24;s3;s25;s26;s27;s28;s29;s30;/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-13961.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=000195455-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">000195455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000170 0.000045 0.076206 0.023244</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">-1.991118e-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">2995.6148305134</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C25H24FNO4</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="F"
                                 id="a1"
                                 x3="2.022364"
                                 y3="5.037185"
                                 z3="0.203946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.375357"
                                 y3="-1.760493"
                                 z3="-0.838054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.291675"
                                 y3="-0.731329"
                                 z3="1.819091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.277663"
                                 y3="-2.599277"
                                 z3="0.237246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.153171"
                                 y3="-2.468166"
                                 z3="-2.070744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.072007"
                                 y3="-1.788701"
                                 z3="0.247773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.749639"
                                 y3="-0.898206"
                                 z3="0.246913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.532483"
                                 y3="0.40559"
                                 z3="0.473243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.037737"
                                 y3="0.114374"
                                 z3="0.63443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.163012"
                                 y3="-0.703707"
                                 z3="0.241194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.547905"
                                 y3="-3.207471"
                                 z3="0.327553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.595467"
                                 y3="0.605768"
                                 z3="0.015371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.580547"
                                 y3="-0.520414"
                                 z3="-0.656853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.016219"
                                 y3="0.861956"
                                 z3="-0.194078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.329619"
                                 y3="-0.663947"
                                 z3="-0.183285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.254165"
                                 y3="-1.026429"
                                 z3="0.563861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.939021"
                                 y3="-0.230777"
                                 z3="-0.120054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.48055"
                                 y3="-1.611037"
                                 z3="0.135399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.721794"
                                 y3="-1.653192"
                                 z3="-1.233288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.641111"
                                 y3="1.763398"
                                 z3="0.063711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.974823"
                                 y3="-4.04614"
                                 z3="-0.898908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.917124"
                                 y3="-3.867905"
                                 z3="1.674021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.540261"
                                 y3="2.172596"
                                 z3="-0.424854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.331962"
                                 y3="-0.011988"
                                 z3="-0.288933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.9187"
                                 y3="2.375405"
                                 z3="-0.590846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.824296"
                                 y3="1.279972"
                                 z3="-0.527698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.114759"
                                 y3="2.218953"
                                 z3="1.301487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.271678"
                                 y3="2.44968"
                                 z3="-1.123303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.778072"
                                 y3="3.311665"
                                 z3="1.361336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.619651"
                                 y3="3.54549"
                                 z3="-1.089409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.128209"
                                 y3="3.947105"
                                 z3="0.157699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.775331"
                                 y3="-1.515913"
                                 z3="1.1652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.373265"
                                 y3="1.107205"
                                 z3="-0.368504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.142727"
                                 y3="0.887598"
                                 z3="1.386375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.582395"
                                 y3="1.046204"
                                 z3="0.859496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.450254"
                                 y3="-3.107078"
                                 z3="0.272779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.600583"
                                 y3="-0.916436"
                                 z3="-0.512081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.653128"
                                 y3="0.249479"
                                 z3="-1.449754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.197579"
                                 y3="-0.151249"
                                 z3="-1.144088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.42619"
                                 y3="-1.568131"
                                 z3="1.507167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.439085"
                                 y3="-5.01245"
                                 z3="-0.869847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.057674"
                                 y3="-4.238196"
                                 z3="-0.895955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.701539"
                                 y3="-3.534147"
                                 z3="-1.838987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.570396"
                                 y3="-3.257872"
                                 z3="2.528761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.434053"
                                 y3="-4.859845"
                                 z3="1.740946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.007434"
                                 y3="-3.998455"
                                 z3="1.753029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.855937"
                                 y3="3.025325"
                                 z3="-0.463562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.994636"
                                 y3="-0.880787"
                                 z3="-0.222926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.178345"
                                 y3="-1.687962"
                                 z3="1.585574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.300815"
                                 y3="3.387314"
                                 z3="-0.766357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.89854"
                                 y3="1.447049"
                                 z3="-0.6588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.408797"
                                 y3="1.711478"
                                 z3="2.22634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.67654"
                                 y3="2.115406"
                                 z3="-2.084777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.185208"
                                 y3="3.670849"
                                 z3="2.311034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.913232"
                                 y3="4.076545"
                                 z3="-1.99956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 24 F 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.2702031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,25,26,23,24,27,28,29,30,15,16,8,13,11,20,31,9,7,14,17,10,19,12,18,1,6,3,5,4,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:55FOOO1O1NCCCC3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s8;s6;s6;s10;s9;s12;s7;s10s15;s14;s4s6s17;s2s5s13;s12;s11;s11;s14;s17;s23;s24s25;s20;s20;s27;s28;s1s29s30;s7;s8;s8;s9;s11;s13;s13;s15;s16;s21;s21;s21;s22;s22;s22;s23;s24;s3;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1852469 0.0973620 0.0700179</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= 27495 NPrTT= 141438 LenC2= 22446 LenP2D= 67748.</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= 358 RedAO= T EigKep= 4.74D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 342 342 342 342 342 MxSgAt= 55 MxSgA2= 55.</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">-1420.17839731354</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.72538058159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.453016731954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.34255743944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.617176857849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.48603898647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143481547030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.72950642517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243467438699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.75274244371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023236018538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.75865323205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005910788348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76003247052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001379238468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76012336268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090892158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76014352758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020164898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76027423919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130711614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76028987746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015638273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76027488767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014989793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76029285612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017968445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76029354857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000692451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76029355715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76029355785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76029355803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.76029355800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1420.76029356</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.413829625223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.306154539018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.475949789723e+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=      408040 IEndB=      408040 NGot=   402653184 MDV=   402390307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390307 LenY=   402261702</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 402652272 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= 690000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 8.47D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 2.22D+02 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 8.39D-01 6.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 4.55D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 1.00D-07 2.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 1.47D-11 1.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 5.33D-15 4.95D-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 796 with 168 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 306.89 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">395.424 3.549 324.839 2.779 -9.916 200.419</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">684.625 29.818 635.731 -1.794 -35.506 399.999</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">PT17302.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 19:32:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-24.28606 -18.81299 -18.78133 -18.76678 -18.73205 -14.06085 -10.04224 -10.00612 -10.00323 -9.99084 -9.98261 -9.97592 -9.95223 -9.94111 -9.94051 -9.93724 -9.93708 -9.93555 -9.93507 -9.93478 -9.93406 -9.93368 -9.93333 -9.92729 -9.92520 -9.92034 -9.91635 -9.91615 -9.91373 -9.88784 -9.88329 -1.11396 -1.00987 -0.95092 -0.95055 -0.93972 -0.88149 -0.81314 -0.79546 -0.77176 -0.75434 -0.74220 -0.72152 -0.71075 -0.70728 -0.69211 -0.68935 -0.66497 -0.63094 -0.62207 -0.60510 -0.59214 -0.58610 -0.58295 -0.56843 -0.54648 -0.53697 -0.53087 -0.51339 -0.50082 -0.49720 -0.47919 -0.47103 -0.46667 -0.45857 -0.45249 -0.44761 -0.44563 -0.43677 -0.42333 -0.42096 -0.41028 -0.40829 -0.40543 -0.40459 -0.40366 -0.40209 -0.39182 -0.38765 -0.38625 -0.37721 -0.36796 -0.36472 -0.36389 -0.35724 -0.35626 -0.35480 -0.34501 -0.34225 -0.33741 -0.33572 -0.33296 -0.32575 -0.31871 -0.31664 -0.31220 -0.30790 -0.30605 -0.30244 -0.29714 -0.29585 -0.26941 -0.26056 -0.25484 -0.25053 -0.24261 -0.23618 -0.23502 -0.23169 -0.20572 -0.19077</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.08991 -0.07736 -0.06538 -0.06119 -0.05986 -0.04684 -0.00947 0.01294 0.02114 0.03242 0.04666 0.06088 0.06986 0.07685 0.08333 0.08527 0.08882 0.09406 0.09757 0.09924 0.10424 0.11374 0.11415 0.11604 0.11963 0.12418 0.12611 0.12685 0.13042 0.13264 0.13553 0.13745 0.14325 0.14561 0.14808 0.15021 0.15682 0.15762 0.16629 0.17201 0.17298 0.17708 0.18338 0.18777 0.19444 0.19873 0.19921 0.20247 0.20500 0.21133 0.21364 0.21657 0.22184 0.22690 0.23338 0.24040 0.24637 0.25282 0.25662 0.26004 0.26264 0.26980 0.27610 0.28251 0.28551 0.28747 0.29089 0.29219 0.29853 0.30291 0.30633 0.31223 0.31685 0.32104 0.32353 0.32570 0.33190 0.33510 0.33810 0.34015 0.34095 0.34405 0.35010 0.35278 0.35617 0.35925 0.36487 0.36811 0.36907 0.37332 0.38092 0.38417 0.38802 0.38875 0.39563 0.40128 0.40406 0.40910 0.41288 0.41510 0.41818 0.43071 0.43258 0.43723 0.44275 0.44628 0.45272 0.46357 0.46946 0.47737 0.47917 0.48482 0.49246 0.49649 0.50108 0.50481 0.51189 0.51449 0.52503 0.53869 0.54037 0.54426 0.54965 0.56226 0.56488 0.57174 0.57723 0.59620 0.60258 0.61983 0.62223 0.62838 0.63145 0.64383 0.64673 0.66419 0.67108 0.67983 0.69054 0.69555 0.71857 0.72077 0.72879 0.73822 0.74316 0.75460 0.76231 0.78076 0.79459 0.80531 0.83291 0.83366 0.83601 0.84832 0.86320 0.87284 0.87800 0.88119 0.88901 0.89074 0.89660 0.90387 0.92363 0.93625 0.94155 0.94455 0.95390 0.96075 0.96454 0.97329 0.97927 0.98682 0.99866 1.01010 1.01917 1.03122 1.03682 1.04078 1.05698 1.07261 1.08768 1.09318 1.10857 1.11367 1.11967 1.12360 1.13750 1.14830 1.16075 1.16536 1.17229 1.18430 1.19208 1.21088 1.22626 1.23476 1.24400 1.25708 1.27033 1.27853 1.28766 1.31437 1.32174 1.33270 1.36614 1.37512 1.41583 1.44429 1.48217 1.48871 1.54015 1.62521 1.66029 1.74508 1.77560 1.92624 22.26785 22.37206 22.38740 22.44511 22.48448 22.51122 22.52364 22.53442 22.54927 22.56229 22.56887 22.60045 22.61316 22.62869 22.63288 22.63797 22.64540 22.65499 22.66649 22.68276 22.71033 22.73021 22.75310 22.76936 22.79797 31.52726 41.46989 41.49085 41.56237 41.59146 52.98092</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.205180 -0.232285 -0.440086 -0.277370 -0.207166 -0.252018 -0.191798 -0.409883 -0.120718 0.130096 -0.034945 0.108641 -0.560318 0.289762 -0.088842 -0.386638 0.114213 0.034200 0.181965 0.246278 -0.701394 -0.695073 -0.366490 -0.361784 -0.243907 -0.243112 -0.346119 -0.372593 -0.379444 -0.382280 0.308009 0.247308 0.223007 0.253539 0.255697 0.247306 0.279839 0.258030 0.280651 0.253535 0.216358 0.274368 0.218834 0.204062 0.215333 0.277733 0.251584 0.278590 0.349165 0.229787 0.235305 0.250066 0.264466 0.260440 0.261276</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.205180 -0.232285 -0.090920 -0.277370 -0.207166 -0.252018 0.055511 0.066662 0.134979 0.130096 0.212362 0.108641 -0.022450 0.289762 0.191809 -0.133103 0.114213 0.034200 0.181965 0.246278 0.008166 0.002055 -0.114906 -0.083194 -0.014120 -0.007807 -0.096053 -0.108127 -0.119004 -0.121004 0.308009</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">1.45467749e-01 1.30418828e+00 5.67994220e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.95423626e+02 3.54898610e+00 3.24839384e+02 2.77896655e+00 -9.91639649e+00 2.00418769e+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">-8.0171 -3.5982 0.0001 0.0004 0.0005 3.3373 13.3852 18.9782 28.4232</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">12.8644 18.8398 28.3397 35.1952 40.1811 46.8416 50.3290 64.0844 79.3699 82.2164 99.5473 116.6341 127.7652 151.5288 173.9588 176.2219 177.4914 200.7152 217.6342 231.0338 238.8680 249.1151 260.1101 277.9566 308.2192 316.8515 340.7902 360.4282 361.2255 377.2431 381.8117 405.2943 409.0054 420.5735 437.9687 448.0710 454.0994 461.7336 488.9079 496.0898 501.6398 519.4712 530.5051 536.1836 549.7570 567.0247 602.9517 623.2463 656.6541 666.4211 688.2860 692.6087 713.5667 726.2066 747.9073 773.4431 783.6135 796.2059 803.3097 812.1959 823.2161 834.0256 839.2309 860.5036 873.0053 890.6401 895.3488 904.8810 924.0779 930.1007 941.9844 946.7298 953.9732 966.3908 982.9279 983.4685 995.1418 1005.3862 1006.0403 1027.6872 1032.3775 1038.8484 1075.2257 1098.4041 1105.2620 1111.7734 1115.5571 1136.8072 1146.5643 1154.7328 1164.4410 1170.0746 1173.2750 1181.7107 1189.0122 1195.6605 1210.0357 1229.1943 1246.4525 1256.9773 1271.1198 1278.3636 1288.4228 1290.6990 1299.4878 1311.0514 1323.2002 1325.0683 1336.5100 1346.4565 1355.8065 1362.6713 1371.7742 1376.6420 1386.7952 1391.0772 1397.3415 1401.5853 1427.9743 1437.3165 1443.5779 1454.0756 1466.6564 1476.0221 1482.8855 1493.2801 1499.4578 1544.6291 1559.7732 1590.2086 1600.0644 1608.6948 1614.9675 1657.1738 1672.2579 2986.0760 2993.5862 2999.5334 3003.7857 3008.5008 3032.0881 3062.0741 3070.2991 3074.7006 3075.9282 3079.1119 3082.6431 3116.7465 3128.1586 3131.8735 3132.9151 3140.7918 3144.3876 3148.2982 3161.3060 3171.0386 3172.4498 3175.4293 3555.3744</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
