<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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="4.77423"
                        y3="3.33091"
                        z3="-1.04241"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.75135"
                        y3="2.78126"
                        z3="-1.28826"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.56192"
                        y3="2.99842"
                        z3="0.65409"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.32476"
                        y3="-1.44804"
                        z3="3.07477"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.78645"
                        y3="-2.8680"
                        z3="-1.43657"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.95398"
                        y3="-3.41642"
                        z3="0.66853"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.19181"
                        y3="-0.51003"
                        z3="1.11963"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.24216"
                        y3="-0.90388"
                        z3="-0.25849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24623"
                        y3="-2.71706"
                        z3="0.96325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.24351"
                        y3="-3.06884"
                        z3="0.91836"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52623"
                        y3="-1.54204"
                        z3="1.89484"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7835"
                        y3="-2.27195"
                        z3="-0.39379"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12622"
                        y3="-1.88349"
                        z3="0.51525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92684"
                        y3="0.89337"
                        z3="1.39378"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.35683"
                        y3="-0.4059"
                        z3="-1.04757"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.57906"
                        y3="-2.29432"
                        z3="0.40624"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.12615"
                        y3="1.32311"
                        z3="2.71891"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2746"
                        y3="-0.5883"
                        z3="-2.44063"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.52046"
                        y3="1.7946"
                        z3="0.39732"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.45031"
                        y3="0.25979"
                        z3="-0.47151"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.54994"
                        y3="-1.25348"
                        z3="-0.06672"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.91752"
                        y3="2.66644"
                        z3="3.03435"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.29543"
                        y3="-0.08927"
                        z3="-3.25092"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.32333"
                        y3="3.13602"
                        z3="0.7347"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.45678"
                        y3="0.7573"
                        z3="-1.30284"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.24693"
                        y3="0.11223"
                        z3="-0.08962"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.81669"
                        y3="-1.69255"
                        z3="-0.49043"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.51932"
                        y3="3.57488"
                        z3="2.04756"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.38372"
                        y3="0.58651"
                        z3="-2.68857"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.20304"
                        y3="1.03238"
                        z3="-0.54578"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.76465"
                        y3="-0.77389"
                        z3="-0.94445"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.46273"
                        y3="0.59062"
                        z3="-0.97496"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.84427"
                        y3="2.49194"
                        z3="-0.55896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.82264"
                        y3="-3.61744"
                        z3="1.30618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56398"
                        y3="-3.45437"
                        z3="1.91205"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.40004"
                        y3="-3.91328"
                        z3="0.20937"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.78774"
                        y3="-1.45841"
                        z3="-0.45501"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.02944"
                        y3="-1.06088"
                        z3="1.25687"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.42599"
                        y3="0.61283"
                        z3="3.49291"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.43323"
                        y3="-1.12709"
                        z3="-2.88171"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.3663"
                        y3="1.46535"
                        z3="-0.63026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.52151"
                        y3="0.39326"
                        z3="0.60824"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.0670"
                        y3="3.00642"
                        z3="4.05945"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.24021"
                        y3="-0.22962"
                        z3="-4.33064"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.01025"
                        y3="3.84239"
                        z3="-0.03483"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.30617"
                        y3="1.27974"
                        z3="-0.86259"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.2710"
                        y3="0.46827"
                        z3="0.25141"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.0495"
                        y3="-2.76356"
                        z3="-0.45498"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.36037"
                        y3="4.62124"
                        z3="2.30218"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.17298"
                        y3="0.97607"
                        z3="-3.32864"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.7452"
                        y3="-1.1204"
                        z3="-1.27402"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.21579"
                        y3="1.29715"
                        z3="-1.33231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C 25 H 19 F 3 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.27430959999964</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/C25H19F3N2O3/c26-25(27,28)18-9-7-8-17(16-18)22(31)15-14-21-23(32)29(19-10-3-1-4-11-19)30(24(21)33)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,31,27,32,17,19,18,20,10,13,26,21,30,14,15,9,16,11,12,33,1,2,3,7,8,6,4,5/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)(23,24)(26,27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,31.1,32.1,33.1/rA:52FFFO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s5s8s9;s10;s7;s8;s6s13;s14;s15;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22s24;s23s25;s26;s27;s30s31;s1s2s3s30;s9;s10;s10;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/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-13752.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=000209777.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 6 7 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">33 33 33 11 12 16 8 11 14 12 15 10 11 12 34 13 35 36 16 37 38 17 19 18 20 21 22 39 23 40 24 41 25 42 26 27 28 43 29 44 28 45 29 46 30 47 31 48 49 50 32 33 32 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.3425 1.3454 1.3445 1.2007 1.2011 1.2118 1.4342 1.4522 1.4543 1.4492 1.4537 1.5314 1.5254 1.5259 1.1227 1.5319 1.113 1.1137 1.5137 1.1121 1.1118 1.4073 1.4037 1.4073 1.4038 1.4999 1.3955 1.0925 1.3956 1.0921 1.3972 1.09 1.397 1.0903 1.3991 1.406 1.3991 1.0903 1.399 1.0902 1.3981 1.0905 1.3981 1.0901 1.4032 1.0934 1.396 1.0966 1.0886 1.0883 1.4022 1.5031 1.3978 1.0909 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 8 11 7 7 12 10 10 10 11 11 12 9 9 9 13 13 35 4 4 7 5 5 8 10 10 10 16 16 37 7 7 17 8 8 18 6 6 13 14 14 22 15 15 23 14 14 24 15 15 25 16 16 26 17 17 28 18 18 29 19 19 28 20 20 29 21 21 30 21 21 31 22 22 24 23 23 25 26 26 32 27 27 32 30 30 31 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 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 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 14 14 12 15 15 11 12 34 12 34 34 13 35 36 35 36 36 7 9 9 8 9 9 16 37 38 37 38 38 17 19 19 18 20 20 13 21 21 22 39 39 23 40 40 24 41 41 25 42 42 26 27 27 28 43 43 29 44 44 28 45 45 29 46 46 30 47 47 31 48 48 24 49 49 25 50 50 32 33 33 32 51 51 31 52 52 2 3 30 3 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">109.5042 116.9079 120.1082 109.7454 117.0297 121.023 111.9265 112.5493 108.9157 104.7023 109.6913 108.9541 112.9863 109.482 109.243 109.6975 109.7675 105.3832 123.0827 129.024 107.7896 123.2803 128.9182 107.6844 111.2218 110.4862 110.2938 109.453 109.4139 105.8241 116.5133 122.5829 120.8904 116.6227 122.4785 120.8743 122.1853 120.7015 117.1058 119.0531 120.4955 120.4457 119.0537 120.5786 120.3597 119.0688 121.0804 119.8486 119.0694 121.0177 119.9128 122.844 117.4842 119.6697 120.5387 119.4838 119.9775 120.5531 119.468 119.9789 120.5546 119.473 119.972 120.5741 119.4542 119.9714 119.8584 120.4014 119.7392 120.2854 119.1112 120.6028 119.8927 120.0463 120.0609 119.871 120.0429 120.0859 120.3343 118.4889 121.1767 120.1868 119.9724 119.8406 119.6625 121.0321 119.3052 103.4803 103.5885 116.4008 103.7368 114.0463 114.0803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">11 11 14 14 8 8 14 14 8 8 11 11 7 7 15 15 7 7 12 12 11 11 11 12 12 12 34 34 34 10 10 12 12 34 34 10 10 11 11 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 6 6 13 13 14 14 39 39 15 15 40 40 14 14 41 41 15 15 42 42 16 16 27 27 16 16 26 26 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 21 21 48 48 26 26 33 33 26 26 26 32 32 32 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">12 15 12 15 4 9 4 9 17 19 17 19 5 9 5 9 18 20 18 20 13 35 36 13 35 36 13 35 36 4 7 4 7 4 7 5 8 5 8 5 8 16 37 38 16 37 38 16 37 38 6 21 6 21 6 21 22 39 22 39 24 41 24 41 23 40 23 40 25 42 25 42 26 27 26 27 28 43 28 43 29 44 29 44 28 45 28 45 29 46 29 46 30 47 30 47 31 48 31 48 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 32 33 32 33 32 51 32 51 31 52 31 52 1 2 3 1 2 3 30 52 30 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">7.8685 150.7937 148.8135 -68.2613 178.2593 -5.1424 38.7618 -144.6399 168.4161 -10.2605 -54.9407 126.3827 176.3214 -7.2992 35.1243 -148.4963 168.7569 -9.459 -52.7049 129.0792 -56.1755 66.4009 -178.6681 61.4296 -175.9939 -61.063 -177.6355 -55.0591 59.8719 -60.8017 122.8675 176.9903 0.6596 60.2103 -116.1204 58.2649 -117.8444 -179.9345 3.9561 -62.6479 121.2427 -176.7369 -54.9704 61.6782 60.807 -177.4265 -60.7779 -54.5376 67.2289 -176.1225 -2.796 176.218 -125.1619 53.8522 119.3005 -61.6855 -178.5245 2.3462 0.1761 -178.9532 178.1606 -1.3071 -0.4595 -179.9272 -177.8488 3.1747 0.3977 -178.5788 177.3954 -2.5026 -0.7463 179.3557 -164.9184 14.5622 16.052 -164.4673 0.1688 -179.818 179.2985 -0.6883 0.1943 -179.8009 179.1731 -0.8222 0.4026 -179.8345 179.8769 -0.3601 0.5087 -179.6881 -179.5921 0.2111 -179.9576 0.3976 0.5726 -179.0721 179.8793 -0.3765 -0.6229 179.1213 -0.2249 179.9041 179.7619 -0.1092 -0.4283 179.7316 179.567 -0.2731 -0.0656 179.8055 -179.8274 0.0437 0.071 179.911 -179.7312 0.1089 -0.2068 179.92 179.4403 -0.4329 0.3022 -179.869 -179.4382 0.3906 -0.1154 -179.9976 179.7544 -0.1278 -177.982 -57.5518 61.41 2.1459 122.5761 -118.4622 0.0674 179.9517 -179.7616 0.1226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">296</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 145741 LenC2= 22542 LenP2D= 67795.</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= 368 RedAO= T EigKep= 7.25D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 18 out of a maximum of 296</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00070 0.00292 0.00400 0.00526 0.00641 0.00849 0.01029 0.01085 0.01219 0.01329 0.01500 0.01555 0.01707 0.01744 0.01866 0.01965 0.02029 0.02041 0.02051 0.02067 0.02074 0.02081 0.02086 0.02091 0.02096 0.02107 0.02108 0.02113 0.02113 0.02117 0.02121 0.02121 0.02123 0.02128 0.02129 0.02136 0.02169 0.02242 0.02546 0.03165 0.03393 0.03782 0.04143 0.04819 0.04860 0.05325 0.05448 0.06711 0.08168 0.09500 0.10497 0.10734 0.12217 0.12845 0.14638 0.15845 0.15938 0.15963 0.15993 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16013 0.16022 0.16053 0.19969 0.21424 0.21838 0.21948 0.21998 0.22000 0.22029 0.22031 0.22468 0.22928 0.23421 0.23478 0.23666 0.23853 0.23868 0.24130 0.24598 0.24795 0.24908 0.25007 0.25054 0.25324 0.26266 0.27217 0.28449 0.29115 0.29352 0.29446 0.30670 0.30838 0.31431 0.32016 0.32187 0.32347 0.32389 0.32503 0.33738 0.34062 0.34294 0.34477 0.34523 0.34555 0.34613 0.34705 0.34750 0.34780 0.34796 0.34808 0.34838 0.34935 0.34996 0.35096 0.37006 0.37314 0.38195 0.39710 0.40194 0.41201 0.41327 0.41696 0.41753 0.42109 0.42234 0.44450 0.44983 0.45037 0.45246 0.45397 0.45488 0.45785 0.45931 0.45969 0.46068 0.46256 0.46596 0.49684 0.53157 0.56536 0.89619 1.00903 1.03122</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.72196934D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00132073 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000071 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="286">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 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 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</array>
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                     </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">0.000089 0.000010 0.006839 0.001321</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.048900e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 6 7 7 7 8 8 9 9 9 9 10 10 10 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">33 33 33 11 12 16 8 11 14 12 15 10 11 12 34 13 35 36 16 37 38 17 19 18 20 21 22 39 23 40 24 41 25 42 26 27 28 43 29 44 28 45 29 46 30 47 31 48 49 50 32 33 32 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4128 1.4226 1.4242 1.2548 1.2566 1.2638 1.4481 1.4224 1.4443 1.4164 1.4395 1.5586 1.5292 1.5297 1.1048 1.5401 1.1034 1.1038 1.5276 1.1101 1.1096 1.4154 1.4179 1.4179 1.4174 1.5093 1.4122 1.0924 1.4111 1.0918 1.4108 1.0943 1.4104 1.0933 1.4164 1.4211 1.4138 1.0952 1.4138 1.0953 1.4144 1.095 1.4138 1.0953 1.4124 1.0941 1.4082 1.0951 1.0949 1.0951 1.4142 1.5025 1.4129 1.0943 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 8 11 7 7 12 10 10 10 11 11 12 9 9 9 13 13 35 4 4 7 5 5 8 10 10 10 16 16 37 7 7 17 8 8 18 6 6 13 14 14 22 15 15 23 14 14 24 15 15 25 16 16 26 17 17 28 18 18 29 19 19 28 20 20 29 21 21 30 21 21 31 22 22 24 23 23 25 26 26 32 27 27 32 30 30 31 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 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 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 14 14 12 15 15 11 12 34 12 34 34 13 35 36 35 36 36 7 9 9 8 9 9 16 37 38 37 38 38 17 19 19 18 20 20 13 21 21 22 39 39 23 40 40 24 41 41 25 42 42 26 27 27 28 43 43 29 44 44 28 45 45 29 46 46 30 47 47 31 48 48 24 49 49 25 50 50 32 33 33 32 51 51 31 52 52 2 3 30 3 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">109.8968 119.705 122.8431 110.3007 119.8822 125.6178 110.4898 112.8241 108.5108 104.8408 111.4435 108.7266 111.9378 108.6701 108.3781 109.9412 110.245 107.5465 124.6121 127.7275 107.3092 125.1889 127.399 107.3824 113.3171 110.4987 110.3161 108.0579 108.1886 106.1734 118.6305 120.5789 120.7226 118.8426 120.6343 120.5175 121.5146 120.3805 118.1039 119.1819 119.8916 120.9146 119.2543 120.0065 120.7235 119.3719 120.379 120.2476 119.4336 120.3014 120.2645 122.2977 118.4594 119.2419 120.6375 119.233 120.1294 120.7271 119.1597 120.1124 120.4397 119.3081 120.2474 120.5911 119.2789 120.1294 119.8851 120.9183 119.196 120.5669 118.0003 121.4321 119.643 120.2699 120.087 119.4711 120.2901 120.2388 120.7593 119.1189 120.1009 120.1915 120.1411 119.6673 119.3541 120.0164 120.627 106.6035 105.9352 112.9919 105.2948 112.4766 112.934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">11 11 14 14 8 8 14 14 8 8 11 11 7 7 15 15 7 7 12 12 11 11 11 12 12 12 34 34 34 10 10 12 12 34 34 10 10 11 11 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 6 6 13 13 14 14 39 39 15 15 40 40 14 14 41 41 15 15 42 42 16 16 27 27 16 16 26 26 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 21 21 48 48 26 26 33 33 26 26 26 32 32 32 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">12 15 12 15 4 9 4 9 17 19 17 19 5 9 5 9 18 20 18 20 13 35 36 13 35 36 13 35 36 4 7 4 7 4 7 5 8 5 8 5 8 16 37 38 16 37 38 16 37 38 6 21 6 21 6 21 22 39 22 39 24 41 24 41 23 40 23 40 25 42 25 42 26 27 26 27 28 43 28 43 29 44 29 44 28 45 28 45 29 46 29 46 30 47 30 47 31 48 31 48 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 32 33 32 33 32 51 32 51 31 52 31 52 1 2 3 1 2 3 30 52 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-2.2847 155.9519 148.2338 -53.5296 178.3693 4.7297 28.9529 -144.6867 157.8913 -25.0871 -55.531 121.4905 176.9534 -1.1842 20.2484 -157.8892 160.5515 -20.2992 -44.7748 134.3745 -55.1552 66.4589 -176.952 61.8408 -176.5451 -59.956 -177.6129 -55.9988 60.5903 -56.7822 116.5982 -178.6127 -5.2323 63.9417 -122.6779 65.5168 -116.3992 -174.1918 3.8922 -54.906 123.178 -176.6001 -55.1668 61.9313 62.5196 -176.0471 -58.949 -55.8812 65.5521 -177.3498 -0.0329 179.6249 -122.8265 56.8312 122.6221 -57.7202 176.398 -2.3657 -0.6192 -179.3828 -176.7732 3.6778 0.1857 -179.3633 178.6963 0.131 -0.4541 -179.0193 -179.3382 0.4091 -0.2032 179.5441 -178.5894 1.7794 1.7488 -177.8824 0.6145 -179.497 179.3651 -0.7464 0.8159 -179.5267 179.3706 -0.972 0.2602 179.4692 179.8098 -0.9811 0.5108 -179.7917 -179.2366 0.4609 -179.1954 0.5358 0.433 -179.8359 179.3327 -0.3798 -0.3099 179.9775 -0.1779 179.9583 179.9346 0.0708 -0.5153 179.433 179.8306 -0.2211 -0.265 179.5991 -179.4665 0.3975 -0.1564 179.8952 -179.8514 0.2002 -0.3404 -178.6775 179.9239 1.5868 0.0881 -179.7396 179.7907 -0.037 0.1157 179.5362 178.4365 -2.143 -158.7985 -38.0364 80.9782 22.8532 143.6154 -97.3701 0.0109 -179.4059 179.8395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.774226"
                                 y3="3.330913"
                                 z3="-1.042411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.751349"
                                 y3="2.781255"
                                 z3="-1.288256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.561919"
                                 y3="2.998421"
                                 z3="0.654087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.324757"
                                 y3="-1.448039"
                                 z3="3.074775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.786446"
                                 y3="-2.868002"
                                 z3="-1.436566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.953976"
                                 y3="-3.416424"
                                 z3="0.668533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.191814"
                                 y3="-0.510029"
                                 z3="1.119626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.242159"
                                 y3="-0.903879"
                                 z3="-0.258487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.246227"
                                 y3="-2.717059"
                                 z3="0.963245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.24351"
                                 y3="-3.068842"
                                 z3="0.918364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.526234"
                                 y3="-1.542035"
                                 z3="1.894837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.783497"
                                 y3="-2.271948"
                                 z3="-0.393791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.126216"
                                 y3="-1.883487"
                                 z3="0.515252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.926838"
                                 y3="0.893366"
                                 z3="1.393781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.356833"
                                 y3="-0.405903"
                                 z3="-1.047575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.579061"
                                 y3="-2.294315"
                                 z3="0.406244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.12615"
                                 y3="1.323111"
                                 z3="2.718909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.274603"
                                 y3="-0.588296"
                                 z3="-2.440629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.520455"
                                 y3="1.794603"
                                 z3="0.397323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.450308"
                                 y3="0.259794"
                                 z3="-0.471514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.549937"
                                 y3="-1.253482"
                                 z3="-0.066722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.917522"
                                 y3="2.666436"
                                 z3="3.034349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.295432"
                                 y3="-0.089267"
                                 z3="-3.250923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.323333"
                                 y3="3.136016"
                                 z3="0.734704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.456779"
                                 y3="0.757304"
                                 z3="-1.30284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.24693"
                                 y3="0.112232"
                                 z3="-0.089616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.816692"
                                 y3="-1.692548"
                                 z3="-0.490431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.519323"
                                 y3="3.57488"
                                 z3="2.047557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.383718"
                                 y3="0.586512"
                                 z3="-2.688574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.203041"
                                 y3="1.032382"
                                 z3="-0.545781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.764649"
                                 y3="-0.773886"
                                 z3="-0.944452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.462733"
                                 y3="0.59062"
                                 z3="-0.974961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.844272"
                                 y3="2.491936"
                                 z3="-0.558958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.822644"
                                 y3="-3.617436"
                                 z3="1.306183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.563976"
                                 y3="-3.454367"
                                 z3="1.912053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.40004"
                                 y3="-3.913283"
                                 z3="0.209368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.787742"
                                 y3="-1.458412"
                                 z3="-0.45501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.02944"
                                 y3="-1.060875"
                                 z3="1.256871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.425988"
                                 y3="0.612829"
                                 z3="3.492913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.433234"
                                 y3="-1.127094"
                                 z3="-2.881711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.3663"
                                 y3="1.465347"
                                 z3="-0.630259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.521512"
                                 y3="0.393255"
                                 z3="0.608239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.067005"
                                 y3="3.006424"
                                 z3="4.059455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.240208"
                                 y3="-0.229619"
                                 z3="-4.330638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.010254"
                                 y3="3.842386"
                                 z3="-0.034826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.306168"
                                 y3="1.279741"
                                 z3="-0.862585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.2710"
                                 y3="0.468268"
                                 z3="0.251411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.049497"
                                 y3="-2.763559"
                                 z3="-0.454976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.360373"
                                 y3="4.621237"
                                 z3="2.302182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.172981"
                                 y3="0.976068"
                                 z3="-3.328635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.745199"
                                 y3="-1.120399"
                                 z3="-1.274018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.215788"
                                 y3="1.297152"
                                 z3="-1.332314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 19 F 3 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.27430959999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H19F3N2O3/c26-25(27,28)18-9-7-8-17(16-18)22(31)15-14-21-23(32)29(19-10-3-1-4-11-19)30(24(21)33)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,31,27,32,17,19,18,20,10,13,26,21,30,14,15,9,16,11,12,33,1,2,3,7,8,6,4,5/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)(23,24)(26,27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,31.1,32.1,33.1/rA:52FFFO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s5s8s9;s10;s7;s8;s6s13;s14;s15;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22s24;s23s25;s26;s27;s30s31;s1s2s3s30;s9;s10;s10;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1670314 0.0835943 0.0727203</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.77549 -14.08688 -14.08656 -10.15824 -10.03183 -10.03075 -10.00775 -9.96249 -9.96187 -9.95971 -9.94888 -9.94878 -9.94705 -9.94356 -9.93814 -9.93758 -9.92547 -9.92535 -9.91586 -9.91483 -9.91313 -9.91287 -9.91176 -9.91120 -9.91106 -9.91048 -9.90865 -9.90846 -1.24826 -1.14144 -1.13811 -1.02601 -1.01219 -1.00321 -0.96238 -0.83047 -0.82369 -0.79984 -0.77294 -0.76829 -0.74867 -0.73380 -0.71405 -0.69175 -0.69004 -0.68372 -0.67074 -0.65238 -0.63003 -0.60352 -0.59163 -0.57923 -0.57145 -0.56838 -0.56079 -0.54667 -0.54029 -0.53715 -0.53099 -0.51996 -0.50362 -0.49727 -0.48238 -0.47848 -0.46655 -0.45056 -0.44934 -0.44647 -0.43996 -0.43367 -0.42530 -0.41969 -0.41519 -0.41112 -0.40845 -0.40496 -0.40414 -0.39969 -0.39691 -0.39202 -0.38941 -0.38744 -0.38439 -0.38284 -0.37876 -0.37503 -0.36623 -0.36503 -0.36377 -0.34976 -0.34859 -0.34804 -0.34452 -0.34170 -0.33326 -0.32983 -0.32700 -0.32606 -0.32324 -0.31794 -0.31435 -0.30830 -0.26941 -0.26800 -0.26738 -0.25455 -0.23952 -0.23781 -0.23283 -0.22640 -0.22131 -0.19592</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.11121 -0.08317 -0.07550 -0.05718 -0.04839 -0.04340 -0.03854 -0.03144 -0.02438 0.05054 0.05374 0.06013 0.06371 0.06816 0.07579 0.07871 0.09240 0.09469 0.09892 0.10086 0.11080 0.11341 0.12061 0.12202 0.12724 0.12976 0.13270 0.13452 0.13691 0.13803 0.14017 0.14560 0.14894 0.15456 0.15589 0.16096 0.16413 0.17286 0.17740 0.18289 0.18752 0.19509 0.19722 0.20400 0.20677 0.20849 0.21061 0.21266 0.22044 0.22645 0.23005 0.23355 0.23800 0.24539 0.24670 0.25884 0.25925 0.26244 0.26321 0.26841 0.27215 0.27480 0.27832 0.28423 0.28977 0.29158 0.29393 0.30022 0.30454 0.31338 0.32002 0.32881 0.33066 0.33397 0.33506 0.34305 0.34380 0.34699 0.35057 0.35261 0.35518 0.35923 0.36229 0.36290 0.36782 0.36981 0.37092 0.37424 0.37768 0.38243 0.38587 0.38703 0.39037 0.39409 0.40088 0.40925 0.41297 0.42067 0.42445 0.42521 0.42755 0.43395 0.43754 0.44122 0.44826 0.45164 0.45641 0.46623 0.46724 0.47103 0.48021 0.48471 0.48621 0.48810 0.49829 0.50778 0.51340 0.52011 0.53528 0.54533 0.54731 0.55675 0.56367 0.57153 0.59179 0.59512 0.59606 0.61200 0.61208 0.61763 0.62952 0.63072 0.63655 0.63791 0.64466 0.64808 0.65643 0.66288 0.67020 0.68420 0.69614 0.70457 0.70863 0.72044 0.72360 0.73705 0.74587 0.76406 0.76828 0.77537 0.78222 0.79061 0.80433 0.82441 0.83220 0.85253 0.86484 0.87740 0.88291 0.89092 0.90048 0.90492 0.91037 0.91331 0.92496 0.92864 0.94103 0.94222 0.95294 0.95715 0.96147 0.96540 0.96782 0.96910 0.97920 0.98170 0.99505 1.00928 1.01898 1.02766 1.03360 1.04022 1.05605 1.06868 1.08267 1.08955 1.09821 1.10039 1.11930 1.12666 1.13153 1.14222 1.15724 1.16219 1.17697 1.19785 1.20464 1.24126 1.25280 1.27537 1.27887 1.29222 1.33370 1.34026 1.38265 1.41119 1.44548 1.47027 1.49112 1.50656 1.54976 1.57437 1.64323 1.70069 1.72287 1.78761 1.89900 2.21349 22.24714 22.28617 22.31822 22.39326 22.45389 22.48005 22.49677 22.53383 22.53586 22.55355 22.55611 22.55846 22.58659 22.60833 22.63251 22.63671 22.64901 22.66733 22.67476 22.67600 22.69491 22.69988 22.77460 22.78226 22.78353 31.52110 31.54030 41.52239 41.53672 41.54899 52.90924 52.95622 53.07108</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.9987 -15.0977 -4.9010 -10.0031 -7.2320 2.2184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.1942 34.9817 -58.3044 -47.2326 -0.8512 -67.5987 -24.8893 33.4494 25.9699 24.2420</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11057.3204 -4885.1650 -2775.1873 -422.5664 -254.4338 -92.0310 -56.2780 54.6514 34.4813 -3120.1488 -2433.6328 -1296.6957 -45.4132 -137.0282 -105.7894</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="4.23234"
                                 y3="3.345787"
                                 z3="-1.618922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.09493"
                                 y3="2.610756"
                                 z3="-1.374813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.284422"
                                 y3="3.263394"
                                 z3="0.436299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.254552"
                                 y3="-1.599213"
                                 z3="3.139413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.020529"
                                 y3="-3.107512"
                                 z3="-1.405913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.965198"
                                 y3="-3.469476"
                                 z3="0.546062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.11471"
                                 y3="-0.633302"
                                 z3="1.151362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.338045"
                                 y3="-1.083108"
                                 z3="-0.206873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.336211"
                                 y3="-2.87455"
                                 z3="0.988141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.183554"
                                 y3="-3.212811"
                                 z3="0.91744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.578835"
                                 y3="-1.695396"
                                 z3="1.931086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.907057"
                                 y3="-2.423938"
                                 z3="-0.357645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.027507"
                                 y3="-1.988409"
                                 z3="0.516801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.809262"
                                 y3="0.755538"
                                 z3="1.404278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.312643"
                                 y3="-0.418027"
                                 z3="-1.031525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.513602"
                                 y3="-2.304281"
                                 z3="0.357548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.056554"
                                 y3="1.280104"
                                 z3="2.695399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.23689"
                                 y3="-0.571745"
                                 z3="-2.439017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.21461"
                                 y3="1.558179"
                                 z3="0.397955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.34141"
                                 y3="0.362318"
                                 z3="-0.447069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.440181"
                                 y3="-1.181938"
                                 z3="-0.042302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.691341"
                                 y3="2.61463"
                                 z3="2.977962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.204218"
                                 y3="0.053697"
                                 z3="-3.254065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.864269"
                                 y3="2.892265"
                                 z3="0.694083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.291326"
                                 y3="0.991508"
                                 z3="-1.278371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.982823"
                                 y3="0.14458"
                                 z3="-0.235446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.816561"
                                 y3="-1.476966"
                                 z3="-0.237122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.097695"
                                 y3="3.425151"
                                 z3="1.983279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.230467"
                                 y3="0.84068"
                                 z3="-2.682834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.891797"
                                 y3="1.152489"
                                 z3="-0.626198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.717735"
                                 y3="-0.466505"
                                 z3="-0.624155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.260637"
                                 y3="0.855804"
                                 z3="-0.82144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.393929"
                                 y3="2.559807"
                                 z3="-0.797123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.881144"
                                 y3="-3.776262"
                                 z3="1.320532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.508271"
                                 y3="-3.587434"
                                 z3="1.903207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.324804"
                                 y3="-4.02923"
                                 z3="0.188164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.662144"
                                 y3="-1.560759"
                                 z3="-0.440198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.923558"
                                 y3="-1.184275"
                                 z3="1.274346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.506077"
                                 y3="0.646647"
                                 z3="3.463449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.450398"
                                 y3="-1.187827"
                                 z3="-2.879463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.035444"
                                 y3="1.150044"
                                 z3="-0.601479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.400861"
                                 y3="0.472389"
                                 z3="0.639033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.874725"
                                 y3="3.01879"
                                 z3="3.979221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.148792"
                                 y3="-0.072501"
                                 z3="-4.340617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.397085"
                                 y3="3.508507"
                                 z3="-0.081224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.083252"
                                 y3="1.596775"
                                 z3="-0.824206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.929617"
                                 y3="0.402798"
                                 z3="-0.090393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.148098"
                                 y3="-2.509023"
                                 z3="-0.081925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.817499"
                                 y3="4.459351"
                                 z3="2.208744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.972012"
                                 y3="1.330393"
                                 z3="-3.322725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.775454"
                                 y3="-0.702356"
                                 z3="-0.776375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.952842"
                                 y3="1.644464"
                                 z3="-1.131563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 19 F 3 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.27430959999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H19F3N2O3/c26-25(27,28)18-9-7-8-17(16-18)22(31)15-14-21-23(32)29(19-10-3-1-4-11-19)30(24(21)33)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,31,27,32,17,19,18,20,10,13,26,21,30,14,15,9,16,11,12,33,1,2,3,7,8,6,4,5/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)(23,24)(26,27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,31.1,32.1,33.1/rA:52FFFO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s5s8s9;s10;s7;s8;s6s13;s14;s15;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22s24;s23s25;s26;s27;s30s31;s1s2s3s30;s9;s10;s10;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1639811 0.0896868 0.0767081</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= 346 347 347 347 347 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 145741 LenC2= 22792 LenP2D= 68665.</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= 368 RedAO= T EigKep= 7.44D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 348 348 349 349 350 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.12636594984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.58035576562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546010184215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.54941476752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.969059001898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.74785949198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198444724454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.76379672503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015937233055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79056664697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026769921943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79258160578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002014958803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79268441338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102807600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79270916888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024755507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79278588687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076717983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280312603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017239166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79279387580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009250231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280410772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010231919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280460254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280460895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280460934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280460939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79280460946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1596.79280461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.591022941733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.035104491469e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.855408608214e+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=      429342 IEndB=      429342 NGot=   402653184 MDV=   402376275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376275 LenY=   402240410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.72831261e-02 4.11042811e-01 -4.78103113e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.060825202 0.025793382 -0.028214714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061577150 -0.001745183 -0.042503080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013222304 0.011359070 0.072328522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021397247 0.002601295 0.075839173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910751 -0.045356903 -0.064218889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022455338 -0.070604841 0.015638372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017391434 0.003574496 0.001628872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013130682 -0.010799746 -0.000272377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011043301 -0.004634418 0.002714756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008943364 -0.013812519 0.003591225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032124200 -0.002033265 -0.068738843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080084 0.048687559 0.056910220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010539604 0.003624980 0.000346650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008184424 -0.014345397 0.004662434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016250797 -0.004607057 0.001070633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018129198 0.064353817 -0.014632502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003616536 -0.005982385 0.006968654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007578834 -0.003680556 -0.004505398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681523 -0.006003841 -0.009696977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002348265 0.000281276 0.011219918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233959 -0.006370690 0.002156370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110070 0.003458575 0.009758031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000671990 -0.002296820 -0.009941687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003785943 0.006873330 -0.006462831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007910035 0.003847465 0.003523736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008505993 0.006793629 0.000991262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006581935 -0.009868681 -0.000780953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001642245 0.011236889 0.002673723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008361994 0.004110860 -0.006665934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001131148 0.005413931 -0.001040823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008196067 -0.006250542 -0.002172514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006583154 0.009919186 -0.003533140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011530027 -0.032275482 -0.000507951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004502534 0.007884180 -0.003230069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002236195 0.002846995 -0.003869458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001848107 0.004713468 0.002401755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002153140 -0.000314791 0.001219650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691470 -0.001015110 -0.000683537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912520 0.000358254 -0.001564183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168023 0.001466562 0.001006166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385056 -0.001958667 -0.001895766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001390892 -0.000115224 0.002055080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527114 0.000866071 0.003255050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384763 -0.000510238 -0.003444046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001045625 0.001754598 -0.002453787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680212 0.001649763 0.001737837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729688 0.001192438 -0.000232315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792271 0.000871308 0.000511542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421966 0.004483737 0.000865978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003409910 0.002059569 -0.002765828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002180055 -0.000403992 -0.000953011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767950 0.002909668 -0.000094993</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075839173</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018852285</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">-1596.83062851431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063897906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010464751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063844989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000529172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063905615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000606261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063907417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063907699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063907754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063907744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83063907753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</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">-1596.83063908</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">1.589258557615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.037895865342e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.870430678201e+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=      429342 IEndB=      429342 NGot=   402653184 MDV=   402376275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376275 LenY=   402240410</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="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="368">-24.318687 -24.316675 -24.310594 -18.775609 -18.769737 -18.766191 -14.099119 -14.097769 -10.165981 -10.030776 -10.028613 -10.011535 -9.971319 -9.970199 -9.966789 -9.954392 -9.953664 -9.951650 -9.947600 -9.944563 -9.943399 -9.927868 -9.924966 -9.924831 -9.922048 -9.921466 -9.920913 -9.920872 -9.920185 -9.919059 -9.918748 -9.918093 -9.916732 -1.199585 -1.126187 -1.118383 -1.008783 -0.974584 -0.971395 -0.947588 -0.831132 -0.827550 -0.799993 -0.771555 -0.768168 -0.749331 -0.733286 -0.715348 -0.692988 -0.690802 -0.683048 -0.677370 -0.655337 -0.631914 -0.605379 -0.586819 -0.581580 -0.581158 -0.567755 -0.564912 -0.545772 -0.533932 -0.526670 -0.525367 -0.519481 -0.508071 -0.495361 -0.480865 -0.473127 -0.464192 -0.455209 -0.452397 -0.446267 -0.434897 -0.431333 -0.426419 -0.421067 -0.416239 -0.406312 -0.402422 -0.401629 -0.400578 -0.399320 -0.394249 -0.387678 -0.386396 -0.384087 -0.383398 -0.377674 -0.373497 -0.372151 -0.370001 -0.364055 -0.361899 -0.354881 -0.349983 -0.344983 -0.340847 -0.339601 -0.333647 -0.333289 -0.328811 -0.327826 -0.321893 -0.319488 -0.318402 -0.298336 -0.269949 -0.268955 -0.266915 -0.248135 -0.241173 -0.239559 -0.230103 -0.224618 -0.222092 -0.199930 -0.120332 -0.091074 -0.079496 -0.063980 -0.054909 -0.053716 -0.045360 -0.039587 -0.025390 0.016599 0.027734 0.030822 0.040909 0.055329 0.071098 0.073871 0.076045 0.087472 0.088787 0.093243 0.096203 0.102312 0.107673 0.113675 0.118604 0.121247 0.124075 0.126989 0.130402 0.131490 0.133065 0.139978 0.144948 0.147812 0.151727 0.156463 0.158514 0.165108 0.167195 0.178155 0.185907 0.189810 0.191978 0.195982 0.200010 0.202693 0.205555 0.211126 0.218017 0.222861 0.226760 0.227022 0.235430 0.238657 0.240007 0.253033 0.253638 0.257951 0.261290 0.264480 0.267165 0.275131 0.277752 0.280938 0.287071 0.288310 0.292302 0.297995 0.300918 0.310658 0.316410 0.324117 0.327116 0.329581 0.333913 0.336757 0.339480 0.341586 0.343891 0.345542 0.353359 0.354866 0.356309 0.358029 0.361000 0.366133 0.367688 0.373178 0.374316 0.376613 0.380504 0.381950 0.384133 0.395826 0.399321 0.401838 0.405526 0.411906 0.416436 0.419955 0.425386 0.429463 0.430591 0.434346 0.441319 0.445245 0.454239 0.457495 0.459606 0.467148 0.472195 0.473219 0.476917 0.484127 0.488780 0.498481 0.500546 0.514165 0.517284 0.520775 0.533061 0.551329 0.557082 0.565622 0.580417 0.587152 0.592470 0.597939 0.604440 0.606871 0.617532 0.617552 0.627908 0.631144 0.637655 0.639912 0.653882 0.657779 0.669476 0.681224 0.687606 0.690942 0.694991 0.711645 0.722309 0.737734 0.752094 0.758089 0.763556 0.776510 0.780542 0.788129 0.797356 0.819159 0.828351 0.846937 0.858042 0.861554 0.877985 0.896439 0.898521 0.902362 0.909045 0.911999 0.923484 0.930280 0.942636 0.945366 0.947613 0.952805 0.958307 0.962278 0.968248 0.971617 0.988524 0.990276 0.999468 1.005977 1.020531 1.032864 1.039748 1.050604 1.061928 1.069054 1.082561 1.094942 1.109662 1.115458 1.121463 1.125775 1.144024 1.153106 1.156754 1.170944 1.179481 1.194151 1.201752 1.249774 1.250968 1.260376 1.268635 1.282945 1.326639 1.333746 1.387695 1.417975 1.436918 1.461892 1.489364 1.504661 1.533770 1.568992 1.646542 1.699944 1.738449 1.786454 1.859687 2.171818 22.239915 22.280364 22.315152 22.389785 22.448439 22.470199 22.492960 22.525291 22.528172 22.545982 22.548706 22.552322 22.582562 22.607457 22.619573 22.626032 22.643491 22.660282 22.664508 22.671668 22.682939 22.690453 22.756720 22.760022 22.763355 31.506542 31.515873 41.521193 41.539224 41.559647 52.895256 52.927001 53.048761</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="368">37.166593 37.166862 37.167090 29.116908 29.116717 29.116933 22.045160 22.045246 15.964692 15.955198 15.955510 15.955336 15.955988 15.956245 15.952818 15.952548 15.954574 15.953134 15.954321 15.955166 15.954315 15.954456 15.957382 15.954284 15.954338 15.954433 15.955608 15.955857 15.955821 15.955116 15.955229 15.956020 15.956112 3.298162 3.870537 3.883087 2.063670 2.600456 2.621122 2.505613 1.939144 1.556697 1.503564 1.703123 1.509793 1.796967 1.601833 1.565776 1.611547 1.614754 1.661715 1.817246 2.348280 1.604324 1.558232 1.755961 1.720131 1.765917 1.724894 1.461133 1.628567 1.685231 2.631809 2.550544 1.488380 1.343552 1.379505 1.334616 1.576665 1.340707 1.272021 1.330954 1.467070 1.300191 1.391517 1.318836 1.379734 1.445990 1.458761 1.483085 2.897484 2.710055 1.778100 1.749853 1.495148 1.384956 1.780738 1.922044 2.385557 2.003936 2.445286 3.103951 1.935664 1.706550 3.355872 1.731593 1.432559 1.556630 1.485983 1.574487 1.437096 1.438485 1.314983 1.334488 1.389631 1.380569 1.901290 1.284989 1.455009 1.399021 1.940697 1.326905 1.361694 1.427938 2.345156 2.286048 1.871409 1.738879 1.682116 1.950328 1.847373 1.391033 1.591382 1.494582 1.788882 1.994048 3.123365 3.595491 2.991589 2.544455 1.637146 1.544401 1.632106 1.429283 1.583060 1.301710 1.718110 2.037296 1.372788 1.381923 1.350939 1.626803 1.262566 1.387167 1.366880 1.381378 1.258044 1.229920 1.342403 1.464361 1.727702 1.393861 1.624033 1.470104 1.737011 2.035685 1.739250 1.544879 1.366949 1.594008 1.524748 1.802512 1.859915 1.372678 1.360661 1.321514 1.967073 1.238879 1.555990 1.454010 1.377465 1.599891 1.402730 1.400298 1.397450 1.597501 1.335742 1.470413 1.793247 1.553038 1.594779 1.448373 1.829966 1.653571 1.484534 1.645642 1.791311 1.594784 1.596810 1.696528 1.721948 1.624851 1.501155 1.852458 1.662114 1.698613 1.598583 1.948825 2.227580 1.947794 1.946169 1.898440 1.652453 1.581883 1.888879 1.948894 1.754538 1.629070 2.039163 1.925149 1.996482 1.913363 1.914440 1.903981 1.816553 2.041779 1.895530 2.229095 1.989620 2.172123 2.097910 2.115066 1.960914 1.847524 2.285863 1.983975 1.930779 2.241895 1.856556 2.461367 2.100836 2.093449 2.587677 2.010658 2.315666 2.168361 2.389151 2.325305 2.048413 2.097680 2.006661 2.379372 3.098424 2.389419 2.287548 2.622219 2.865325 2.049786 2.420849 1.981852 2.533990 2.206312 2.142955 2.205400 1.800557 2.256638 2.148497 2.552656 2.670228 2.772897 2.501475 2.551916 2.621947 2.432844 2.763839 2.977681 2.771895 2.485371 2.630782 2.469975 2.726113 2.747654 2.577783 3.082593 2.709881 2.719551 2.871281 2.895798 2.836723 3.013171 2.901540 2.992468 2.957922 2.903911 2.846165 3.059410 2.992964 2.928248 2.988020 2.940936 2.935692 3.057149 2.982154 2.911787 3.057480 3.054487 3.080929 3.048470 3.033988 2.973092 3.237751 3.152889 3.021821 2.807167 2.810055 2.876779 2.946941 2.930256 2.860670 3.056415 2.691713 2.903131 3.075941 2.668517 2.782692 2.841648 2.688747 2.822420 2.798305 2.790912 2.816657 2.965454 2.854779 2.964113 3.159282 2.962305 3.622241 3.982086 3.686230 5.124029 5.153885 5.213428 6.290875 6.356345 6.453605 57.406323 57.408513 57.406573 57.396387 57.410100 57.401074 57.413297 57.406804 57.405266 57.409182 57.407741 57.405806 57.407356 57.405922 57.392580 57.394019 57.396139 57.390600 57.387606 57.390169 57.398970 57.392665 57.382705 57.381995 57.382850 80.087059 80.053433 105.844715 105.842955 105.841723 135.441541 135.436943 135.432301</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.589258557615D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21422.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T21:42:09.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="368">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        y3="-3.58743411"
                        z3="1.90320664"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.32480443"
                        y3="-4.02922992"
                        z3="0.18816398"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.66214441"
                        y3="-1.56075927"
                        z3="-0.44019803"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.92355822"
                        y3="-1.184275"
                        z3="1.27434646"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.50607663"
                        y3="0.64664688"
                        z3="3.46344885"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.45039774"
                        y3="-1.1878267"
                        z3="-2.87946252"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.0354443"
                        y3="1.15004422"
                        z3="-0.60147924"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.4008614"
                        y3="0.47238896"
                        z3="0.63903328"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.87472494"
                        y3="3.01879019"
                        z3="3.97922103"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.14879197"
                        y3="-0.0725014"
                        z3="-4.34061717"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.39708505"
                        y3="3.50850735"
                        z3="-0.08122377"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.08325189"
                        y3="1.59677471"
                        z3="-0.8242056"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.92961707"
                        y3="0.40279831"
                        z3="-0.09039261"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.14809818"
                        y3="-2.50902309"
                        z3="-0.08192525"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.81749861"
                        y3="4.45935078"
                        z3="2.20874431"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.97201155"
                        y3="1.33039327"
                        z3="-3.32272543"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.77545361"
                        y3="-0.70235551"
                        z3="-0.77637515"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.95284184"
                        y3="1.64446429"
                        z3="-1.13156268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.27430959999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H19F3N2O3/c26-25(27,28)18-9-7-8-17(16-18)22(31)15-14-21-23(32)29(19-10-3-1-4-11-19)30(24(21)33)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,31,27,32,17,19,18,20,10,13,26,21,30,14,15,9,16,11,12,33,1,2,3,7,8,6,4,5/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)(23,24)(26,27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,31.1,32.1,33.1/rA:52FFFO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s5s8s9;s10;s7;s8;s6s13;s14;s15;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22s24;s23s25;s26;s27;s30s31;s1s2s3s30;s9;s10;s10;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H19F3N2O3)]</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="4.23234"
                        y3="3.34579"
                        z3="-1.61892"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.09493"
                        y3="2.61076"
                        z3="-1.37481"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.28442"
                        y3="3.26339"
                        z3="0.4363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.25455"
                        y3="-1.59921"
                        z3="3.13941"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.02053"
                        y3="-3.10751"
                        z3="-1.40591"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.9652"
                        y3="-3.46948"
                        z3="0.54606"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.11471"
                        y3="-0.6333"
                        z3="1.15136"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.33805"
                        y3="-1.08311"
                        z3="-0.20687"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.33621"
                        y3="-2.87455"
                        z3="0.98814"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.18355"
                        y3="-3.21281"
                        z3="0.91744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.57884"
                        y3="-1.6954"
                        z3="1.93109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.90706"
                        y3="-2.42394"
                        z3="-0.35765"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.02751"
                        y3="-1.98841"
                        z3="0.5168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80926"
                        y3="0.75554"
                        z3="1.40428"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.31264"
                        y3="-0.41803"
                        z3="-1.03153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5136"
                        y3="-2.30428"
                        z3="0.35755"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.05655"
                        y3="1.2801"
                        z3="2.6954"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23689"
                        y3="-0.57175"
                        z3="-2.43902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.21461"
                        y3="1.55818"
                        z3="0.39796"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.34141"
                        y3="0.36232"
                        z3="-0.44707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.44018"
                        y3="-1.18194"
                        z3="-0.0423"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.69134"
                        y3="2.61463"
                        z3="2.97796"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.20422"
                        y3="0.0537"
                        z3="-3.25407"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.86427"
                        y3="2.89227"
                        z3="0.69408"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.29133"
                        y3="0.99151"
                        z3="-1.27837"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.98282"
                        y3="0.14458"
                        z3="-0.23545"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.81656"
                        y3="-1.47697"
                        z3="-0.23712"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.0977"
                        y3="3.42515"
                        z3="1.98328"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.23047"
                        y3="0.84068"
                        z3="-2.68283"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.8918"
                        y3="1.15249"
                        z3="-0.6262"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.71774"
                        y3="-0.46651"
                        z3="-0.62416"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.26064"
                        y3="0.8558"
                        z3="-0.82144"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.39393"
                        y3="2.55981"
                        z3="-0.79712"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.88114"
                        y3="-3.77626"
                        z3="1.32053"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.50827"
                        y3="-3.58743"
                        z3="1.90321"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3248"
                        y3="-4.02923"
                        z3="0.18816"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.66214"
                        y3="-1.56076"
                        z3="-0.4402"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.92356"
                        y3="-1.18427"
                        z3="1.27435"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.50608"
                        y3="0.64665"
                        z3="3.46345"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.4504"
                        y3="-1.18783"
                        z3="-2.87946"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.03544"
                        y3="1.15004"
                        z3="-0.60148"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.40086"
                        y3="0.47239"
                        z3="0.63903"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.87473"
                        y3="3.01879"
                        z3="3.97922"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.14879"
                        y3="-0.0725"
                        z3="-4.34062"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.39709"
                        y3="3.50851"
                        z3="-0.08122"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.08325"
                        y3="1.59678"
                        z3="-0.82421"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.92962"
                        y3="0.4028"
                        z3="-0.09039"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.1481"
                        y3="-2.50902"
                        z3="-0.08193"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.8175"
                        y3="4.45935"
                        z3="2.20874"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.97201"
                        y3="1.33039"
                        z3="-3.32273"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.77545"
                        y3="-0.70236"
                        z3="-0.77638"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.95284"
                        y3="1.64446"
                        z3="-1.13156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C 25 H 19 F 3 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.27430959999964</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/C25H19F3N2O3/c26-25(27,28)18-9-7-8-17(16-18)22(31)15-14-21-23(32)29(19-10-3-1-4-11-19)30(24(21)33)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,31,27,32,17,19,18,20,10,13,26,21,30,14,15,9,16,11,12,33,1,2,3,7,8,6,4,5/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)(23,24)(26,27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,31.1,32.1,33.1/rA:52FFFO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s5s8s9;s10;s7;s8;s6s13;s14;s15;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22s24;s23s25;s26;s27;s30s31;s1s2s3s30;s9;s10;s10;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/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-14995.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=000209777-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">000209777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000179 0.000056 0.094300 0.023915</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">-1.620254e-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">3322.4387278558</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">868</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H19F3N2O3</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="-4.515584"
                                 y3="-2.979708"
                                 z3="-1.382211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.313703"
                                 y3="-2.45464"
                                 z3="-1.17149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.579094"
                                 y3="-2.801824"
                                 z3="0.672202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.433742"
                                 y3="1.790077"
                                 z3="2.983042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.389111"
                                 y3="2.767553"
                                 z3="-1.670289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.54334"
                                 y3="3.83913"
                                 z3="0.152168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.200083"
                                 y3="0.5531"
                                 z3="1.110126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.479948"
                                 y3="0.844881"
                                 z3="-0.280394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.666625"
                                 y3="2.838123"
                                 z3="0.722845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.192233"
                                 y3="3.326726"
                                 z3="0.59424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.775125"
                                 y3="1.735509"
                                 z3="1.776831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.195738"
                                 y3="2.20315"
                                 z3="-0.564363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.77477"
                                 y3="2.165672"
                                 z3="0.296266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.746227"
                                 y3="-0.765126"
                                 z3="1.487534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.383837"
                                 y3="0.004793"
                                 z3="-1.02165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.21744"
                                 y3="2.620093"
                                 z3="0.082211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.926782"
                                 y3="-1.187038"
                                 z3="2.826454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.33506"
                                 y3="0.030394"
                                 z3="-2.438466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.076497"
                                 y3="-1.592959"
                                 z3="0.55122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.319138"
                                 y3="-0.820401"
                                 z3="-0.348482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.255699"
                                 y3="1.568861"
                                 z3="-0.226031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.419092"
                                 y3="-2.442356"
                                 z3="3.227215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.235886"
                                 y3="-0.768774"
                                 z3="-3.174026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.583543"
                                 y3="-2.848116"
                                 z3="0.9657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.202368"
                                 y3="-1.622993"
                                 z3="-1.100169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.941269"
                                 y3="0.189095"
                                 z3="-0.285287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.591255"
                                 y3="1.987659"
                                 z3="-0.471623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.749437"
                                 y3="-3.276983"
                                 z3="2.303248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.16807"
                                 y3="-1.601536"
                                 z3="-2.513439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.949866"
                                 y3="-0.74986"
                                 z3="-0.594958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.592397"
                                 y3="1.04571"
                                 z3="-0.777217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.277746"
                                 y3="-0.330258"
                                 z3="-0.840995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.603949"
                                 y3="-2.211757"
                                 z3="-0.623776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.30235"
                                 y3="3.704843"
                                 z3="0.978128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.097693"
                                 y3="3.826067"
                                 z3="1.534517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.144243"
                                 y3="4.080022"
                                 z3="-0.211103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.450303"
                                 y3="1.612302"
                                 z3="-0.609672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.762758"
                                 y3="1.431179"
                                 z3="1.127943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.435859"
                                 y3="-0.534109"
                                 z3="3.539029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.622061"
                                 y3="0.681173"
                                 z3="-2.948601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.949142"
                                 y3="-1.265602"
                                 z3="-0.485198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.358679"
                                 y3="-0.831803"
                                 z3="0.744027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.551052"
                                 y3="-2.76605"
                                 z3="4.265147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.202072"
                                 y3="-0.741878"
                                 z3="-4.268432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.058797"
                                 y3="-3.482833"
                                 z3="0.243972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.921827"
                                 y3="-2.26233"
                                 z3="-0.577303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.92274"
                                 y3="-0.163885"
                                 z3="-0.098304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.811767"
                                 y3="3.059048"
                                 z3="-0.420196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.358764"
                                 y3="-4.249478"
                                 z3="2.620331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.857648"
                                 y3="-2.225763"
                                 z3="-3.091359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.617751"
                                 y3="1.376343"
                                 z3="-0.969303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.047981"
                                 y3="-1.067393"
                                 z3="-1.087324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 19 F 3 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.27430959999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H19F3N2O3/c26-25(27,28)18-9-7-8-17(16-18)22(31)15-14-21-23(32)29(19-10-3-1-4-11-19)30(24(21)33)20-12-5-2-6-13-20/h1-13,16,21H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,31,27,32,17,19,18,20,10,13,26,21,30,14,15,9,16,11,12,33,1,2,3,7,8,6,4,5/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)(23,24)(26,27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,31.1,32.1,33.1/rA:52FFFO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s5s8s9;s10;s7;s8;s6s13;s14;s15;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22s24;s23s25;s26;s27;s30s31;s1s2s3s30;s9;s10;s10;s13;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1639811 0.0896868 0.0767081</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= 27966 NPrTT= 145741 LenC2= 22792 LenP2D= 68665.</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= 368 RedAO= T EigKep= 7.44D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 348 349 349 349 350 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.14074550277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.35585423989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.784891262885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.78773448705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.431880247160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.72407547986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.936340992813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.64547167649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078603803373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.79333300676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147861330272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.82294712525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029614118494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83007870960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007131584352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054577361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467064004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83059766723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051893619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83060258102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004913793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83052871526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073865761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054282697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014111714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83053129292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011534050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054461995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013327026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054517242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000552471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054518349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054518412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054518417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.83054518424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1596.83054518</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.589259176604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.037896004034e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.870431590696e+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=      429946 IEndB=      429946 NGot=   402653184 MDV=   402375671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402375671 LenY=   402239806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652292 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= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 7.23D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 2.04D+02 4.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 8.81D-01 5.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 7.23D-04 2.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 1.46D-07 2.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 1.46D-11 2.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 4.49D-15 3.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 781 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 285.65 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">286.533 -17.329 317.192 -3.929 -0.706 253.230</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.064 -30.814 654.714 17.115 3.485 526.789</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">PT17259.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T22:54:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-24.31868 -24.31667 -24.31059 -18.77560 -18.76972 -18.76618 -14.09912 -14.09776 -10.16598 -10.03077 -10.02860 -10.01153 -9.97130 -9.97018 -9.96680 -9.95440 -9.95367 -9.95165 -9.94759 -9.94456 -9.94340 -9.92787 -9.92496 -9.92480 -9.92204 -9.92145 -9.92090 -9.92086 -9.92018 -9.91905 -9.91874 -9.91809 -9.91672 -1.19958 -1.12618 -1.11838 -1.00878 -0.97458 -0.97139 -0.94758 -0.83113 -0.82756 -0.79999 -0.77155 -0.76816 -0.74933 -0.73329 -0.71535 -0.69298 -0.69080 -0.68304 -0.67737 -0.65534 -0.63191 -0.60538 -0.58682 -0.58158 -0.58115 -0.56775 -0.56491 -0.54577 -0.53393 -0.52667 -0.52537 -0.51948 -0.50807 -0.49536 -0.48086 -0.47313 -0.46419 -0.45521 -0.45239 -0.44627 -0.43489 -0.43133 -0.42642 -0.42106 -0.41623 -0.40631 -0.40242 -0.40163 -0.40057 -0.39931 -0.39424 -0.38767 -0.38639 -0.38408 -0.38339 -0.37767 -0.37349 -0.37215 -0.37000 -0.36405 -0.36190 -0.35488 -0.34998 -0.34497 -0.34084 -0.33959 -0.33364 -0.33328 -0.32881 -0.32782 -0.32189 -0.31948 -0.31840 -0.29833 -0.26995 -0.26895 -0.26692 -0.24813 -0.24117 -0.23956 -0.23010 -0.22461 -0.22208 -0.19992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.12033 -0.09107 -0.07949 -0.06397 -0.05490 -0.05371 -0.04535 -0.03959 -0.02538 0.01661 0.02774 0.03083 0.04091 0.05532 0.07112 0.07389 0.07606 0.08748 0.08880 0.09325 0.09621 0.10232 0.10768 0.11368 0.11861 0.12126 0.12409 0.12700 0.13041 0.13149 0.13307 0.13998 0.14495 0.14782 0.15174 0.15647 0.15852 0.16511 0.16720 0.17816 0.18592 0.18985 0.19201 0.19598 0.20003 0.20272 0.20558 0.21119 0.21803 0.22287 0.22679 0.22705 0.23546 0.23868 0.24004 0.25308 0.25373 0.25798 0.26130 0.26451 0.26723 0.27515 0.27782 0.28098 0.28711 0.28834 0.29235 0.29802 0.30094 0.31068 0.31646 0.32413 0.32715 0.32961 0.33396 0.33676 0.33950 0.34163 0.34391 0.34557 0.35337 0.35488 0.35633 0.35805 0.36101 0.36615 0.36774 0.37323 0.37434 0.37664 0.38052 0.38197 0.38416 0.39583 0.39936 0.40186 0.40553 0.41192 0.41646 0.41995 0.42540 0.42949 0.43060 0.43439 0.44132 0.44527 0.45426 0.45751 0.45962 0.46715 0.47220 0.47322 0.47694 0.48415 0.48878 0.49851 0.50057 0.51418 0.51730 0.52079 0.53306 0.55133 0.55713 0.56568 0.58045 0.58716 0.59247 0.59793 0.60443 0.60691 0.61756 0.61761 0.62790 0.63112 0.63765 0.63989 0.65389 0.65775 0.66946 0.68116 0.68763 0.69094 0.69499 0.71164 0.72231 0.73773 0.75211 0.75809 0.76356 0.77652 0.78056 0.78814 0.79736 0.81918 0.82834 0.84696 0.85804 0.86157 0.87799 0.89644 0.89854 0.90239 0.90905 0.91199 0.92351 0.93029 0.94268 0.94537 0.94764 0.95282 0.95835 0.96229 0.96825 0.97162 0.98852 0.99028 0.99957 1.00599 1.02054 1.03286 1.03975 1.05060 1.06192 1.06907 1.08256 1.09494 1.10970 1.11547 1.12150 1.12578 1.14404 1.15314 1.15679 1.17098 1.17949 1.19415 1.20178 1.24978 1.25098 1.26041 1.26864 1.28298 1.32672 1.33377 1.38775 1.41799 1.43693 1.46192 1.48938 1.50471 1.53378 1.56900 1.64656 1.69997 1.73845 1.78646 1.85973 2.17183 22.23992 22.28038 22.31517 22.38979 22.44845 22.47021 22.49296 22.52530 22.52817 22.54599 22.54872 22.55234 22.58256 22.60746 22.61958 22.62605 22.64350 22.66030 22.66451 22.67167 22.68295 22.69045 22.75672 22.76003 22.76337 31.50655 31.51588 41.52120 41.53923 41.55966 52.89526 52.92701 53.04877</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.160434 -0.173243 -0.160550 -0.197381 -0.204635 -0.198937 -0.237151 -0.249111 -0.331657 -0.417434 0.101397 0.104151 -0.525563 0.451232 0.466518 0.108265 -0.376997 -0.375455 -0.365253 -0.351851 0.320628 -0.208718 -0.213878 -0.198510 -0.205294 -0.430366 -0.344054 -0.249713 -0.247870 0.283965 -0.211074 -0.349092 0.237230 0.296246 0.257621 0.260031 0.250563 0.269709 0.276526 0.280404 0.264162 0.264798 0.232871 0.231755 0.240018 0.231311 0.281089 0.287812 0.236220 0.233170 0.246002 0.270524</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.160434 -0.173243 -0.160550 -0.197381 -0.204635 -0.198937 -0.237151 -0.249111 -0.035411 0.100218 0.101397 0.104151 -0.005291 0.451232 0.466518 0.108265 -0.100471 -0.095051 -0.101091 -0.087052 0.320628 0.024153 0.017877 0.041509 0.026017 -0.149277 -0.056242 -0.013493 -0.014699 0.283965 0.034929 -0.078568 0.237230</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">-2.14064211e-01 -1.02918393e+00 -2.52315281e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86532563e+02 -1.73293934e+01 3.17191727e+02 -3.92918238e+00 -7.06444704e-01 2.53229641e+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">-8.0271 -5.2491 -0.0007 -0.0005 0.0006 5.8978 8.8849 11.9494 18.4733</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">7.5345 11.6420 18.4427 26.3709 36.4789 44.1478 49.7045 54.8953 61.0669 70.9082 79.5237 89.9808 114.2476 126.0796 131.4089 164.6805 167.5262 206.1297 211.5981 238.1265 247.3945 266.6022 288.3247 294.0875 304.3557 320.8442 342.1800 356.3295 371.0041 386.6961 404.7831 406.2089 413.7883 416.1583 434.1024 465.9880 481.9048 502.3777 508.5107 531.2257 532.8484 574.3605 590.8649 607.4550 611.5369 613.5384 626.2493 635.4830 645.5610 663.9069 681.4227 692.6123 698.3962 699.6458 714.0063 757.5267 760.4260 774.6472 793.0035 829.2473 836.6950 839.5035 841.1807 852.9280 872.1934 908.5399 913.0752 918.5422 937.4656 959.9409 970.6246 972.7371 975.5150 985.8647 986.9955 988.1393 988.8628 993.2427 995.8964 1005.3709 1015.3698 1017.0919 1024.2475 1030.8354 1044.3768 1055.3777 1071.7765 1086.6895 1090.1142 1106.5794 1116.7937 1136.4746 1173.4516 1174.9221 1175.7972 1177.8638 1185.9906 1187.9879 1190.7310 1209.5236 1216.1239 1237.0461 1277.1604 1281.5005 1291.5296 1303.0751 1313.4429 1320.2762 1321.8983 1335.6529 1367.5617 1382.8636 1385.4697 1393.0461 1424.1153 1434.8381 1442.6469 1447.6967 1453.7813 1476.6463 1477.3052 1482.4032 1581.5962 1592.2222 1594.1796 1602.6580 1607.9742 1612.8549 1614.8190 1636.2734 1665.5393 2959.7314 3010.8383 3028.3625 3044.0599 3096.7912 3134.2522 3136.9462 3145.3162 3145.9035 3148.6072 3158.0654 3162.3574 3162.6049 3165.1038 3171.5409 3174.2559 3177.1595 3188.2367 3192.2079</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">8.6145 9.0215 6.1051 9.5145 7.3391 8.7558 3.9592 6.8791 3.8860 6.5753 6.3869 4.0166 9.6494 4.8726 4.1068 6.6489 4.7317 4.4012 3.1184 6.6455 5.2170 4.8682 8.0543 9.1298 7.0000 6.6749 7.1940 9.5214 6.6119 8.2725 2.9772 2.9837 3.1957 6.3191 7.6541 7.6466 5.3419 3.4873 4.1977 6.6847 3.9510 7.3403 5.8161 12.0288 6.3834 6.2966 3.2699 7.4075 7.5008 6.2258 3.5044 2.2130 2.0676 2.0748 6.8253 1.7233 1.6665 4.9623 1.8566 1.5067 1.2776 2.1231 1.9658 7.2205 4.4019 1.5645 1.4087 1.5282 2.5651 1.5309 1.5523 1.5164 2.8659 6.0545 5.9578 5.7505 5.7072 1.3195 1.3931 5.0546 1.5010 2.8949 2.3225 2.1690 2.0842 3.4334 2.3000 1.7170 2.5575 1.6402 3.0824 2.4983 1.5643 1.0636 1.0573 1.3263 1.1042 1.1414 1.1357 2.4519 3.3310 1.5782 4.4986 2.3665 3.0366 1.2651 1.5777 1.5658 1.3714 1.5347 1.7127 8.9720 10.2969 9.7612 2.0957 1.3750 2.2880 2.3481 1.0944 2.4635 2.2833 2.2949 6.7917 6.4336 6.6190 6.1468 6.0153 7.5276 6.2809 11.9025 11.8651 1.0597 1.0981 1.0621 1.0815 1.1044 1.0854 1.0855 1.0902 1.0891 1.0874 1.0942 1.0950 1.0926 1.0918 1.0992 1.0979 1.0993 1.0968 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0003 0.0007 0.0012 0.0039 0.0058 0.0101 0.0058 0.0122 0.0085 0.0195 0.0238 0.0192 0.0742 0.0456 0.0418 0.1062 0.0782 0.1102 0.0823 0.2220 0.1881 0.2039 0.3945 0.4652 0.3820 0.4048 0.4963 0.7123 0.5362 0.7288 0.2874 0.2901 0.3224 0.6448 0.8498 0.9783 0.7309 0.5186 0.6395 1.1115 0.6609 1.4267 1.1964 2.6152 1.4065 1.3965 0.7556 1.7625 1.8418 1.6168 0.9587 0.6255 0.5942 0.5984 2.0501 0.5826 0.5678 1.7544 0.6879 0.6105 0.5270 0.8816 0.8195 3.0949 1.9730 0.7609 0.6920 0.7597 1.3282 0.8312 0.8617 0.8454 1.6069 3.4671 3.4195 3.3082 3.2881 0.7670 0.8140 3.0101 0.9117 1.7644 1.4355 1.3580 1.3394 2.2532 1.5566 1.1946 1.7906 1.1834 2.2651 1.9011 1.2692 0.8650 0.8612 1.0841 0.9151 0.9491 0.9488 2.1134 2.9025 1.4230 4.3233 2.2898 2.9843 1.2656 1.6037 1.6081 1.4119 1.6131 1.8873 10.1087 11.6453 11.1605 2.5042 1.6679 2.8056 2.8995 1.3628 3.1648 2.9360 2.9713 10.0096 9.6097 9.9110 9.3020 9.1636 11.5371 9.6498 18.7759 19.3924 5.4692 5.8648 5.7387 5.9046 6.2400 6.2821 6.2935 6.3544 6.3503 6.3516 6.4294 6.4519 6.4389 6.4443 6.5142 6.5175 6.5378 6.5684 6.5808</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.0973 0.4654 0.6442 0.2443 0.9623 0.6715 0.2807 1.9033 0.4619 2.0417 0.3312 1.7563 11.8524 0.6288 0.5015 0.8412 0.3073 1.0265 0.8621 8.5725 4.6549 0.6437 9.2554 2.1200 0.2450 3.6298 4.7465 2.4091 0.6609 4.8465 2.8019 1.7985 1.1300 11.8399 0.5628 10.8733 7.9269 4.3011 14.9761 1.2214 1.1874 13.0744 1.4282 14.3797 0.8892 0.2001 0.3101 6.3246 12.7949 0.6744 1.3535 19.3274 30.3686 66.8970 12.8243 57.2968 73.1002 32.5982 39.2339 36.4308 0.2794 1.6386 14.6891 0.7396 10.3675 7.5310 3.5207 14.6941 13.2698 14.3981 3.1089 3.8944 9.5538 147.0766 0.7842 10.7675 14.1830 0.3599 6.8780 156.2670 4.2883 7.7047 12.4778 32.2748 7.2785 136.6283 1.8937 11.7165 5.2585 4.8402 5.9555 10.7923 36.6686 0.1935 0.0190 5.6073 3.4154 1.9362 2.0327 41.8639 315.4817 1.2674 116.0611 101.5049 148.4965 2.9493 64.8125 118.0130 7.3595 6.4102 73.8586 2.6610 0.6059 3.7551 21.5818 11.4395 7.8040 15.1935 35.5449 0.9266 59.0673 89.2155 59.0790 3.2975 8.1145 12.6931 53.6768 74.1711 5.4655 300.3031 209.2306 19.9408 4.1012 9.9584 3.0331 5.0446 0.2910 1.1224 13.3366 4.9640 2.5609 24.6997 29.5429 2.0385 0.0798 11.3753 7.8078 9.9622 1.1888 1.0367</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
