<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250978</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.60647"
                        y3="0.02383"
                        z3="-0.6378"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.60266"
                        y3="1.3483"
                        z3="0.64949"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.37157"
                        y3="0.54213"
                        z3="-1.94213"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.5885"
                        y3="-0.1403"
                        z3="-1.07798"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.85464"
                        y3="0.77848"
                        z3="-1.81109"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.96955"
                        y3="-1.25755"
                        z3="-1.3124"/>
                  <atom elementType="F"
                        id="a7"
                        x3="2.70041"
                        y3="1.78222"
                        z3="0.41491"/>
                  <atom elementType="F"
                        id="a8"
                        x3="2.62366"
                        y3="-0.03289"
                        z3="1.45942"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.61074"
                        y3="-0.50402"
                        z3="2.19385"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-3.6633"
                        y3="-0.94137"
                        z3="2.08084"/>
                  <atom elementType="F"
                        id="a11"
                        x3="4.75526"
                        y3="-1.71683"
                        z3="-0.90229"/>
                  <atom elementType="F"
                        id="a12"
                        x3="3.27614"
                        y3="-2.01188"
                        z3="-2.36862"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-6.33715"
                        y3="-0.18477"
                        z3="-0.95164"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-5.53321"
                        y3="-0.72724"
                        z3="0.91315"/>
                  <atom elementType="F"
                        id="a15"
                        x3="5.34236"
                        y3="-0.5277"
                        z3="0.88479"/>
                  <atom elementType="F"
                        id="a16"
                        x3="4.85732"
                        y3="1.09982"
                        z3="2.12281"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-2.37656"
                        y3="-3.25676"
                        z3="1.92361"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.11456"
                        y3="-2.85362"
                        z3="-0.0098"/>
                  <atom elementType="F"
                        id="a19"
                        x3="3.24116"
                        y3="-3.98652"
                        z3="-0.52525"/>
                  <atom elementType="F"
                        id="a20"
                        x3="3.13697"
                        y3="-2.66252"
                        z3="1.09855"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-4.96217"
                        y3="1.89335"
                        z3="1.55617"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-6.97292"
                        y3="1.52472"
                        z3="1.06845"/>
                  <atom elementType="F"
                        id="a23"
                        x3="5.86999"
                        y3="1.12442"
                        z3="-1.26612"/>
                  <atom elementType="F"
                        id="a24"
                        x3="6.97891"
                        y3="1.53847"
                        z3="0.47031"/>
                  <atom elementType="F"
                        id="a25"
                        x3="-6.32183"
                        y3="2.54515"
                        z3="-1.67456"/>
                  <atom elementType="F"
                        id="a26"
                        x3="-4.52282"
                        y3="3.25849"
                        z3="-0.79949"/>
                  <atom elementType="F"
                        id="a27"
                        x3="-6.39555"
                        y3="3.87699"
                        z3="-0.02654"/>
                  <atom elementType="F"
                        id="a28"
                        x3="4.93854"
                        y3="3.69189"
                        z3="1.02036"/>
                  <atom elementType="F"
                        id="a29"
                        x3="4.37566"
                        y3="3.40563"
                        z3="-1.00797"/>
                  <atom elementType="F"
                        id="a30"
                        x3="6.37451"
                        y3="3.91035"
                        z3="-0.52306"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-0.7943"
                        y3="-3.18157"
                        z3="-1.00053"/>
                  <atom elementType="N"
                        id="a32"
                        x3="0.37891"
                        y3="-2.37014"
                        z3="0.75856"/>
                  <atom elementType="N"
                        id="a33"
                        x3="0.51665"
                        y3="-3.29598"
                        z3="-1.32263"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.69937"
                        y3="0.0962"
                        z3="0.15717"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.92839"
                        y3="-0.18816"
                        z3="-0.8944"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-3.97969"
                        y3="-0.03135"
                        z3="-0.73805"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.27923"
                        y3="0.56053"
                        z3="0.43679"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.54544"
                        y3="-0.93921"
                        z3="1.32362"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.41557"
                        y3="-1.66726"
                        z3="-1.06875"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.38084"
                        y3="0.18811"
                        z3="-0.07141"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.78914"
                        y3="0.70546"
                        z3="0.83115"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-2.20551"
                        y3="-2.4078"
                        z3="0.88669"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.73677"
                        y3="-2.77627"
                        z3="-0.18516"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-5.74824"
                        y3="1.6005"
                        z3="0.4980"/>
                  <atom elementType="C"
                        id="a45"
                        x3="5.72204"
                        y3="1.63056"
                        z3="-0.02309"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-0.83939"
                        y3="-2.59949"
                        z3="0.30299"/>
                  <atom elementType="C"
                        id="a47"
                        x3="1.23518"
                        y3="-2.81955"
                        z3="-0.2842"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-5.74507"
                        y3="2.8081"
                        z3="-0.4980"/>
                  <atom elementType="C"
                        id="a49"
                        x3="5.34928"
                        y3="3.14714"
                        z3="-0.1288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
               </bondArray>
               <formula concise="C16F30N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">806.1360960000004</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/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:47,46,43,42,39,38,35,34,37,36,41,40,45,44,49,48,19,20,17,18,11,12,9,10,3,4,1,2,7,8,5,6,15,16,13,14,23,24,21,22,28,29,30,25,26,27,32,33,31/E:(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)/CRV:1.3,2.3,47.2,48.2/rA:49FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFON2N2CCCCCCCCCCCCC3C3CC/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s31;s1s2;s3s4;s5s6s34;s7s8s35;s9s10s34;s11s12s35;s13s14s36;s15s16s37;s17s18s38;s19s20s39;s21s22s40;s23s24s41;s31s32s42;s32s33s43;s25s26s27s44;s28s29s30s45;/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-20387.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=000250978.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250978</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">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 31 32 32 33 34 34 35 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 48 48 48 49 49 49 33 46 46 47 47 36 38 37 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3534 1.3489 1.3518 1.3532 1.3501 1.3541 1.352 1.3519 1.3492 1.3502 1.3509 1.352 1.3522 1.3529 1.3526 1.3522 1.351 1.3523 1.3545 1.3494 1.3503 1.3531 1.3503 1.3534 1.3365 1.337 1.3371 1.3364 1.337 1.3376 1.3548 1.4283 1.3208 1.4222 1.3497 1.5675 1.5673 1.5671 1.567 1.5671 1.5673 1.5695 1.5721 1.5665 1.5671 1.4979 1.5055 1.5653 1.5653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">33 46 31 1 1 1 2 2 36 3 3 3 4 4 37 5 5 5 6 6 34 7 7 7 8 8 35 9 9 9 10 10 34 11 11 11 12 12 35 13 13 13 14 14 36 15 15 15 16 16 37 17 17 17 18 18 38 19 19 19 20 20 39 21 21 21 22 22 40 23 23 23 24 24 41 31 31 32 32 32 33 25 25 25 26 26 27 28 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">31 32 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">46 47 47 2 36 38 36 38 38 4 37 39 37 39 39 6 34 40 34 40 40 8 35 41 35 41 41 10 34 42 34 42 42 12 35 43 35 43 43 14 36 44 36 44 44 16 37 45 37 45 45 18 38 46 38 46 46 20 39 47 39 47 47 22 40 48 40 48 48 24 41 49 41 49 49 32 42 42 33 43 43 26 27 44 27 44 44 29 30 45 30 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">106.3767 104.336 107.6026 101.8958 108.6493 108.8158 110.0323 109.5457 116.8419 101.5574 109.08 108.7689 108.6644 109.0334 118.4164 101.8507 109.2356 109.6886 108.0485 108.2973 118.422 101.6115 108.7902 109.4479 108.9227 108.5072 118.2695 102.2601 109.5717 109.3499 109.7028 109.5089 115.6112 102.204 109.2232 109.4547 108.3918 108.4237 117.9754 101.9763 108.4695 108.6249 108.3925 108.6067 119.3784 101.9685 108.6445 108.4408 108.4147 108.5732 119.4021 102.5056 110.2989 109.5201 110.3305 108.2131 115.1988 101.755 109.1713 109.2205 110.3134 111.1501 114.455 102.0431 110.1108 109.2765 108.3609 108.2568 117.6325 102.0257 110.2289 109.0924 108.2976 108.1622 117.8398 110.8819 115.8859 133.2071 110.8024 122.9032 126.2826 105.205 104.9361 114.0477 104.7697 113.9039 113.0397 105.2369 104.8592 114.2078 104.7159 113.8993 112.968</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="129">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">46 33 33 47 47 46 46 31 31 1 1 1 2 2 2 38 38 38 1 1 1 2 2 2 36 36 36 3 3 3 4 4 4 39 39 39 3 3 3 4 4 4 37 37 37 5 5 5 6 6 6 34 34 34 7 7 7 8 8 8 35 35 35 9 9 9 10 10 10 34 34 34 11 11 11 12 12 12 35 35 35 13 13 13 14 14 14 36 36 36 15 15 15 16 16 16 37 37 37 17 17 18 18 38 38 19 19 20 20 39 39 21 21 21 22 22 22 40 40 40 23 23 23 24 24 24 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">31 31 31 32 32 32 32 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">33 46 46 46 46 47 47 47 47 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">47 32 42 31 42 33 43 32 43 5 6 40 5 6 40 5 6 40 9 10 42 9 10 42 9 10 42 7 8 41 7 8 41 7 8 41 11 12 43 11 12 43 11 12 43 13 14 44 13 14 44 13 14 44 15 16 45 15 16 45 15 16 45 17 18 46 17 18 46 17 18 46 19 20 47 19 20 47 19 20 47 21 22 48 21 22 48 21 22 48 23 24 49 23 24 49 23 24 49 31 32 31 32 31 32 32 33 32 33 32 33 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">0.1767 -0.0853 -178.5061 -0.0378 178.0129 0.1524 -178.6673 -0.2092 178.5615 -46.5789 63.4481 -173.0613 64.1912 174.2182 -62.2912 -170.1036 -60.0766 63.414 72.286 -176.2016 -51.7971 -38.3269 73.1855 -162.41 -164.2747 -52.7622 71.6422 58.6396 168.6013 -66.9719 -51.2739 58.6877 -176.8854 -176.3136 -66.352 58.0748 69.3198 -41.2817 -164.9048 179.2619 68.6604 -54.9627 -55.8786 -166.4801 69.8968 63.8776 173.8528 -61.183 -46.4904 63.4848 -171.551 -169.8573 -59.8821 65.0821 178.3018 68.2416 -56.7151 68.2245 -41.8356 -166.7923 -56.4069 -166.4671 68.5762 68.829 -178.6352 -55.7666 -42.4672 70.0687 -167.0627 -166.9723 -54.4365 68.4321 -57.3492 53.6708 179.8992 53.3813 164.4013 -69.3703 176.9885 -71.9915 54.2369 168.4487 57.6159 -65.4996 58.2964 -52.5364 -175.6519 -66.5651 -177.398 59.4865 58.9278 -51.9101 -174.9975 168.9664 58.1285 -64.959 -66.1529 -176.9908 59.9218 110.8999 -67.0757 -0.1085 -178.0841 -124.0987 57.9257 130.2095 -48.4218 18.7271 -159.9042 -107.0656 74.3031 170.1331 49.3412 -70.0996 -79.494 159.7141 40.2733 43.6743 -77.1177 163.4416 168.2851 47.3283 -71.9845 -81.4971 157.546 38.2332 41.6587 -79.2982 161.389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">281</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 43365 NPrTT= 236670 LenC2= 26792 LenP2D= 78481.</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= 490 RedAO= T EigKep= 1.02D-03 NBF= 490</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 490</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 20 out of a maximum of 281</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="141">0.00180 0.00208 0.00232 0.00268 0.00290 0.00346 0.00432 0.00461 0.00694 0.00766 0.00962 0.01025 0.01327 0.01391 0.01666 0.01732 0.01980 0.02672 0.03994 0.04045 0.04148 0.04188 0.04340 0.04508 0.04601 0.04744 0.04823 0.05090 0.05714 0.05979 0.06755 0.06813 0.06844 0.06922 0.06927 0.07047 0.07094 0.07451 0.07733 0.07934 0.08038 0.08465 0.08631 0.08856 0.08964 0.09582 0.13582 0.14435 0.14598 0.14762 0.14931 0.15078 0.15152 0.15212 0.15287 0.15348 0.15442 0.15693 0.15981 0.18767 0.19772 0.20212 0.20267 0.20361 0.20527 0.20658 0.20761 0.20910 0.21006 0.21147 0.21525 0.22001 0.23676 0.24821 0.24954 0.24988 0.25000 0.25000 0.25007 0.25018 0.25076 0.25152 0.25219 0.25409 0.25532 0.25824 0.25894 0.26051 0.26119 0.26139 0.26224 0.26257 0.26294 0.26334 0.26486 0.26705 0.27125 0.27765 0.28111 0.29160 0.30724 0.32064 0.33061 0.33605 0.34150 0.38719 0.40975 0.42540 0.44242 0.47297 0.51535 0.52663 0.53158 0.54045 0.54275 0.54337 0.54397 0.54421 0.54437 0.54474 0.54560 0.54616 0.54624 0.54710 0.54761 0.54853 0.54886 0.54917 0.54954 0.55024 0.55072 0.55335 0.55671 0.56122 0.57626 0.57790 0.57885 0.57937 0.57967 0.58067 0.59954</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.54342322D-07.</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">0.00215034 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 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</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">0.000125 0.000028 0.008315 0.002151</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">-7.846275e-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">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 31 32 32 33 34 34 35 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 48 48 48 49 49 49 33 46 46 47 47 36 38 37 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4266 1.4083 1.412 1.4237 1.4167 1.415 1.4191 1.4111 1.4144 1.4088 1.4082 1.4189 1.4143 1.4132 1.4135 1.4145 1.4182 1.4154 1.4203 1.4142 1.4128 1.4126 1.4122 1.4133 1.3974 1.3986 1.397 1.3976 1.3982 1.3976 1.4542 1.4056 1.322 1.3977 1.3557 1.5816 1.58 1.5821 1.579 1.5798 1.5803 1.5834 1.5817 1.5802 1.5807 1.5097 1.512 1.5756 1.5758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">33 46 31 1 1 1 2 2 36 3 3 3 4 4 37 5 5 5 6 6 34 7 7 7 8 8 35 9 9 9 10 10 34 11 11 11 12 12 35 13 13 13 14 14 36 15 15 15 16 16 37 17 17 17 18 18 38 19 19 19 20 20 39 21 21 21 22 22 40 23 23 23 24 24 41 31 31 32 32 32 33 25 25 25 26 26 27 28 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">31 32 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">46 47 47 2 36 38 36 38 38 4 37 39 37 39 39 6 34 40 34 40 40 8 35 41 35 41 41 10 34 42 34 42 42 12 35 43 35 43 43 14 36 44 36 44 44 16 37 45 37 45 45 18 38 46 38 46 46 20 39 47 39 47 47 22 40 48 40 48 48 24 41 49 41 49 49 32 42 42 33 43 43 26 27 44 27 44 44 29 30 45 30 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">105.8107 102.8456 102.3233 107.6604 105.0475 105.8677 107.8897 107.0333 122.5703 107.4709 107.4416 106.6446 105.4142 106.1815 122.8857 107.4411 106.0014 106.8212 106.8822 106.3988 122.5364 107.4501 105.8081 106.6689 107.4014 106.4542 122.3141 107.869 105.5107 106.6978 109.0154 108.211 119.0302 107.7575 108.7376 108.4182 105.2468 106.0919 119.9727 107.5273 105.6779 107.2513 107.8521 106.6341 121.253 107.499 107.9384 106.5985 105.67 107.0828 121.3892 107.3256 105.9513 108.6063 108.6042 110.0584 115.9078 107.2698 105.3588 108.9061 108.715 110.0661 116.1001 107.9274 108.7686 107.9447 105.6108 106.8738 119.2267 107.8896 108.8959 107.9497 105.5542 106.8257 119.2257 113.2844 118.6192 128.0893 115.7354 122.9826 121.2768 108.7907 108.5137 111.4096 108.1121 111.1212 108.8022 108.8188 108.4483 111.4168 108.0414 111.1996 108.8183</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">46 33 33 47 47 46 46 31 31 1 1 1 2 2 2 38 38 38 1 1 1 2 2 2 36 36 36 3 3 3 4 4 4 39 39 39 3 3 3 4 4 4 37 37 37 5 5 5 6 6 6 34 34 34 7 7 7 8 8 8 35 35 35 9 9 9 10 10 10 34 34 34 11 11 11 12 12 12 35 35 35 13 13 13 14 14 14 36 36 36 15 15 15 16 16 16 37 37 37 17 17 18 18 38 38 19 19 20 20 39 39 21 21 21 22 22 22 40 40 40 23 23 23 24 24 24 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">31 31 31 32 32 32 32 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">33 46 46 46 46 47 47 47 47 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">47 32 42 31 42 33 43 32 43 5 6 40 5 6 40 5 6 40 9 10 42 9 10 42 9 10 42 7 8 41 7 8 41 7 8 41 11 12 43 11 12 43 11 12 43 13 14 44 13 14 44 13 14 44 15 16 45 15 16 45 15 16 45 17 18 46 17 18 46 17 18 46 19 20 47 19 20 47 19 20 47 21 22 48 21 22 48 21 22 48 23 24 49 23 24 49 23 24 49 31 32 31 32 31 32 32 33 32 33 32 33 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-0.0288 -0.1242 -179.23 0.2138 179.2165 -0.2443 -179.4216 0.1698 179.3623 -58.2153 56.1706 179.0979 56.4228 170.8087 -66.264 -178.7256 -64.3397 58.5876 62.0601 177.684 -57.6133 -52.5818 63.042 -172.2552 -177.8174 -62.1936 62.5092 56.3063 170.8473 -65.8225 -58.0906 56.4504 179.7806 -179.5914 -65.0505 58.2798 61.3946 -53.8363 -173.1006 175.7898 60.5589 -58.7054 -63.066 -178.2969 62.4387 59.5483 174.3207 -62.5008 -54.9945 59.7779 -177.0436 -178.144 -63.3715 59.8069 175.5616 60.7859 -61.1222 61.053 -53.7227 -175.6307 -62.712 -177.4877 60.6042 56.2807 171.3061 -64.2338 -59.5638 55.4615 179.9217 175.345 -69.6296 54.8305 -55.7079 59.0071 -176.2876 59.7997 174.5147 -60.78 178.6372 -66.6477 58.0576 173.3587 57.7325 -62.3782 58.4044 -57.2218 -177.3325 -65.346 179.0278 58.9171 58.0211 -57.5926 -177.5937 172.8462 57.2325 -62.7686 -65.9214 178.4649 58.4638 132.237 -46.7194 15.015 -163.9414 -108.6912 72.3524 146.277 -32.8559 28.9423 -150.1905 -95.0674 85.7998 172.8696 51.3785 -67.5405 -71.2598 167.2491 48.3301 48.2081 -73.283 167.798 172.264 50.6773 -68.2122 -71.9311 166.4822 47.5926 47.4221 -74.1646</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.606466"
                                 y3="0.023825"
                                 z3="-0.637797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.602659"
                                 y3="1.348298"
                                 z3="0.649493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.371574"
                                 y3="0.54213"
                                 z3="-1.942133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.588503"
                                 y3="-0.1403"
                                 z3="-1.077985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.854644"
                                 y3="0.778483"
                                 z3="-1.81109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.969551"
                                 y3="-1.257545"
                                 z3="-1.312404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="2.70041"
                                 y3="1.782215"
                                 z3="0.414906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.623663"
                                 y3="-0.032891"
                                 z3="1.459419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.610742"
                                 y3="-0.504015"
                                 z3="2.19385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-3.663299"
                                 y3="-0.941365"
                                 z3="2.080843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="4.755256"
                                 y3="-1.716831"
                                 z3="-0.902286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.276138"
                                 y3="-2.011881"
                                 z3="-2.368624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-6.337145"
                                 y3="-0.184769"
                                 z3="-0.951641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-5.533211"
                                 y3="-0.727243"
                                 z3="0.913149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="5.342362"
                                 y3="-0.527699"
                                 z3="0.884793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="4.857323"
                                 y3="1.099818"
                                 z3="2.122814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-2.376563"
                                 y3="-3.256763"
                                 z3="1.923606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.114561"
                                 y3="-2.853618"
                                 z3="-0.009798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="3.241155"
                                 y3="-3.986518"
                                 z3="-0.525253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="3.13697"
                                 y3="-2.662521"
                                 z3="1.098548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-4.96217"
                                 y3="1.893351"
                                 z3="1.556173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-6.972919"
                                 y3="1.52472"
                                 z3="1.068445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="5.869985"
                                 y3="1.124424"
                                 z3="-1.266123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a24"
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                        <bondArray>
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                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
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                           <bond atomRefs2="a32 a46" order="S"/>
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                           <bond atomRefs2="a36 a40" order="S"/>
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                           <bond atomRefs2="a38 a42" order="S"/>
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                           <bond atomRefs2="a40 a44" order="S"/>
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                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
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                        <formula concise="C16F30N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">806.1360960000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
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                        </formula>
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9.213698 2.971102 4.463343 6.710402 6.720969 2.388465 2.401110 9.473895 11.075966 3.722447 5.034157 10.626780 9.346310 11.317379 5.950153 5.163296 6.337418 4.474463 3.613088 3.334811 6.481138 1.567001 7.581258 2.692262 6.464295 0.000000 3.820167 3.095808 8.957103 7.049311 2.388371 2.371016 8.251319 8.152565 4.452420 2.976210 10.346959 9.222820 1.352173 1.352934 10.789520 10.510270 4.987271 3.793665 9.590216 9.058032 2.394192 2.370763 11.352757 12.445089 3.001873 3.270108 3.826166 10.952538 10.315949 12.338857 5.766652 6.356740 6.963101 2.692764 8.358354 1.567096 8.682956 3.355056 9.045103 0.000000 6.597444 7.421926 3.118862 3.821548 9.038908 9.228379 2.386519 2.372591 6.654195 8.701583 2.978836 4.462254 11.303326 10.421630 1.352631 1.352239 8.260752 8.708777 5.123551 3.760915 9.850120 11.792948 2.396313 2.370479 11.537630 9.792322 11.657260 2.996145 3.293061 3.823429 7.045491 5.377248 6.237356 7.543426 2.690446 8.938556 1.567282 7.532834 3.335586 10.223054 0.000000 2.931847 3.784477 6.914351 4.836949 4.488882 3.044821 6.468918 5.411947 2.384705 2.387796 7.220124 6.387671 5.039019 3.728075 7.778510 7.982171 1.350995 1.352336 5.843983 5.352747 5.152404 6.182710 9.073307 10.004999 6.930789 6.349804 7.608486 9.394767 8.983178 10.748177 2.480287 2.587870 3.616647 2.654451 5.869923 3.381573 6.252662 1.569466 5.997393 4.211813 7.656417 0.000000 5.187396 6.798393 3.808112 3.010645 7.663329 6.967919 4.597953 3.200554 5.451939 7.032955 2.389767 2.375445 9.467800 8.590536 3.604163 4.984731 5.551927 5.854465 1.354539 1.349444 9.171216 10.693363 5.118687 6.086242 10.611035 9.460301 11.300013 6.938169 6.448163 7.619598 3.646581 2.571971 2.548116 6.157908 2.690363 7.276751 3.437339 5.792487 1.572071 8.642683 4.167444 5.070578 0.000000 4.574958 3.159311 9.499758 7.703371 3.097306 3.822268 8.451013 8.583769 4.942046 3.648765 11.103556 10.134409 2.373911 2.374236 11.299572 10.740983 6.082238 5.199358 10.633489 9.873248 1.350335 1.353141 11.761035 12.727329 2.437494 2.435997 2.424161 10.902023 10.393253 12.383017 7.046650 7.305879 8.157149 3.416828 8.967826 2.705275 9.087381 4.170096 9.854359 1.566547 10.580576 5.363628 9.571739 0.000000 7.527710 8.356590 3.223676 4.618966 9.779356 10.194623 3.056970 3.816386 7.952411 9.956195 3.593419 4.975070 12.230351 11.537606 2.372016 2.373668 9.657268 9.909261 6.161044 5.135284 10.803490 12.742235 1.350259 1.353380 12.190926 10.402403 12.324061 2.439621 2.435901 2.423461 8.159328 6.720535 7.283936 8.561940 3.445489 9.868974 2.706245 8.761762 4.157979 11.196287 1.567104 8.943270 5.325243 11.482147 0.000000 2.890547 4.337534 5.713371 3.721477 4.997176 3.769377 5.634011 4.462905 2.925977 3.726201 5.790673 4.941702 6.134350 5.090139 6.545603 7.032014 2.328366 2.310585 4.388703 4.055657 6.225220 7.430690 7.832332 8.847401 7.774007 7.007071 8.539574 8.572085 8.060818 9.751966 1.428289 1.320756 2.228588 3.278340 4.630811 4.188151 5.192944 2.590138 4.566775 5.341871 6.548442 1.497910 3.613649 6.463339 7.813577 0.000000 4.035438 5.742103 4.314371 2.816612 6.417441 5.530488 4.879742 3.568411 4.427382 5.754660 3.740180 3.026987 8.045350 7.184881 4.846448 5.854492 4.255615 4.358522 2.333207 2.356577 8.000348 9.384840 6.164455 7.249274 9.371317 8.388246 10.155696 7.603658 7.009938 8.471207 2.182428 1.422151 1.349677 4.917020 3.188024 5.930848 4.015330 4.518171 2.587929 7.270694 5.128388 3.657719 1.505470 8.301619 6.324831 2.167275 0.000000 4.989968 3.650000 9.504387 7.925323 3.068757 4.510565 8.556400 9.051984 5.942122 5.004265 11.440949 10.397772 3.084413 3.812461 11.660653 11.054304 7.348031 6.262025 11.265870 10.553070 2.381031 2.368208 11.761561 12.823774 1.336453 1.337037 1.337135 10.827100 10.151170 12.169630 7.787088 8.117648 8.783447 4.130368 9.184962 3.352109 9.346838 5.253398 10.211363 2.679367 10.823928 6.453792 10.159950 1.565342 11.537188 7.345016 8.968838 0.000000 7.641760 8.189923 3.739725 5.084448 9.651567 10.375099 3.029047 4.479287 8.195578 10.140261 4.960781 5.994180 12.179946 11.598492 3.812069 3.082747 10.242604 10.375923 7.449189 6.336627 10.523166 12.486077 2.378237 2.366952 11.788407 9.895473 11.767928 1.336427 1.337044 1.337551 8.863183 7.478794 8.142075 8.612241 4.191784 9.874390 3.360886 9.007457 5.272680 11.130792 2.682734 9.432043 6.474191 11.222291 1.565297 8.456348 7.249227 11.105664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1039846 0.0317351 0.0272268</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="296">-0.16096 -0.11585 -0.09585 -0.09385 -0.08632 -0.08118 -0.07098 -0.06776 -0.05340 -0.05034 -0.03830 -0.03660 -0.00905 -0.00479 0.00300 0.01638 0.02773 0.03163 0.04389 0.04696 0.05711 0.06410 0.06699 0.07370 0.07638 0.08115 0.08197 0.08563 0.08675 0.09393 0.09666 0.11220 0.11289 0.11870 0.12531 0.12748 0.12996 0.13312 0.13840 0.13973 0.14905 0.14998 0.15563 0.15601 0.15916 0.16285 0.17587 0.17963 0.18209 0.18688 0.19200 0.19936 0.20056 0.20768 0.21108 0.21402 0.21539 0.22209 0.22976 0.23488 0.24060 0.24985 0.25680 0.26151 0.26699 0.27288 0.27768 0.27895 0.28383 0.29170 0.30302 0.30612 0.31105 0.32202 0.32360 0.32482 0.32699 0.33292 0.33789 0.35454 0.35867 0.36217 0.37253 0.38155 0.38324 0.39458 0.40274 0.40603 0.40691 0.41301 0.41634 0.42317 0.42994 0.43551 0.44376 0.46298 0.46337 0.48255 0.49644 0.50390 0.51192 0.52587 0.54211 0.54770 0.55377 0.56264 0.58601 0.61185 0.62377 0.63035 0.63562 0.64898 0.66274 0.66664 0.67539 0.68117 0.68715 0.70264 0.70598 0.71038 0.71300 0.72141 0.72500 0.72998 0.73459 0.73705 0.74297 0.74664 0.75360 0.76185 0.77203 0.77752 0.78003 0.78534 0.78813 0.80181 0.80294 0.80887 0.82132 0.82555 0.83364 0.83893 0.85041 0.85203 0.86018 0.87478 0.88668 0.88949 0.89520 0.89829 0.90905 0.91364 0.91896 0.92808 0.93040 0.93818 0.94124 0.94725 0.95017 0.95794 0.96422 0.96646 0.97908 0.98235 0.98455 0.98901 0.98985 0.99689 1.00247 1.00524 1.01814 1.02098 1.02732 1.03107 1.03321 1.03847 1.04683 1.05648 1.05987 1.06697 1.07492 1.08131 1.08696 1.09485 1.10038 1.10776 1.11025 1.11596 1.12149 1.12832 1.13012 1.14006 1.14153 1.15116 1.15512 1.16015 1.16691 1.18676 1.20357 1.21032 1.21715 1.22281 1.23213 1.24592 1.25070 1.26933 1.28348 1.31705 1.32782 1.33616 1.35058 1.35668 1.36849 1.36904 1.38857 1.47842 1.67500 1.76299 1.77137 1.79362 1.80100 1.83789 1.84268 1.86460 1.86841 1.89570 1.90241 1.95371 1.95655 1.97235 1.98156 1.98318 1.99135 2.00493 2.01589 2.01959 2.02696 2.02720 2.03674 2.04057 2.05619 2.06883 2.07827 2.08268 2.09420 2.12603 2.12858 22.08928 22.11433 22.18925 22.23334 22.27346 22.31669 22.34264 22.36570 22.38848 22.39529 22.40111 22.40844 22.41334 22.41888 22.45107 22.49551 31.37874 31.45991 41.39825 52.86206 52.86323 52.87380 52.87871 52.89239 52.89443 52.90654 52.91164 52.92377 52.93110 52.93885 52.94506 52.94621 52.94845 52.95014 52.95437 52.95774 52.95991 52.96188 52.96604 52.96708 52.96952 52.97454 52.98111 52.99697 53.00075 53.00322 53.00645 53.01777 53.02081</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
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                                 y3="0.563884"
                                 z3="0.537934">
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                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.427171"
                                 y3="-0.56877"
                                 z3="1.531262">
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.136073"
                                 y3="-1.428471"
                                 z3="-1.377209">
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                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-5.389414"
                                 y3="-0.076637"
                                 z3="-0.326659">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="4.9369"
                                 y3="0.556103"
                                 z3="0.921493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.046329"
                                 y3="-2.099087"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="2.548484"
                                 y3="-2.661054"
                                 z3="-0.578889">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-6.086225"
                                 y3="1.205412"
                                 z3="0.279847">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a45"
                                 x3="5.999671"
                                 y3="1.371526"
                                 z3="0.082367">
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                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-0.860078"
                                 y3="-2.404633"
                                 z3="0.507057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="1.048254"
                                 y3="-2.677797"
                                 z3="-0.390969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-6.145957"
                                 y3="2.526437"
                                 z3="-0.576809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="5.826322"
                                 y3="2.930121"
                                 z3="-0.071893">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                        </bondArray>
                        <formula concise="C16F30N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">806.1360960000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:47,46,43,42,39,38,35,34,37,36,41,40,45,44,49,48,19,20,17,18,11,12,9,10,3,4,1,2,7,8,5,6,15,16,13,14,23,24,21,22,28,29,30,25,26,27,32,33,31/E:(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)/CRV:1.3,2.3,47.2,48.2/rA:49FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFON2N2CCCCCCCCCCCCC3C3CC/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s31;s1s2;s3s4;s5s6s34;s7s8s35;s9s10s34;s11s12s35;s13s14s36;s15s16s37;s17s18s38;s19s20s39;s21s22s40;s23s24s41;s31s32s42;s32s33s43;s25s26s27s44;s28s29s30s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.001250 4.746414 4.721099 3.225643 6.463170 5.159482 2.407135 2.426082 7.205243 6.159610 5.250179 3.711588 7.551213 7.760578 1.418182 1.415433 5.921334 5.328789 4.981878 6.177626 9.021673 9.861303 7.102691 6.299305 7.559610 9.469354 8.988281 10.812694 2.507580 2.547417 3.714529 2.726056 5.822597 3.496895 6.125495 1.583352 5.912851 4.267528 7.485625 0.000000 4.950458 6.981323 3.883453 3.074236 7.361204 6.337437 4.748583 3.274930 5.486828 7.121070 2.427453 2.399815 8.994641 8.324907 3.713576 5.261600 5.418801 5.931382 1.420269 1.414159 9.282701 10.620967 4.998792 6.188767 10.468793 9.434302 11.363575 7.106820 6.323417 7.581127 3.656193 2.557509 2.500525 6.065682 2.736854 6.936315 3.518419 5.795475 1.581720 8.351829 4.278526 5.030183 0.000000 4.767055 3.299486 9.707255 7.696700 3.141071 3.894286 9.087179 9.018881 5.238672 3.697419 11.126840 9.509037 2.413034 2.402633 11.652528 11.261915 6.220423 4.995317 10.441964 10.092921 1.412787 1.412618 12.270055 13.331505 2.458207 2.454982 2.419259 11.908748 11.136736 13.319428 6.623242 7.351261 7.864024 3.515063 9.112326 2.753787 9.515292 4.254696 9.733137 1.580204 11.060860 5.335902 9.499747 0.000000 7.627859 8.851347 3.289451 4.767427 9.969484 10.071343 3.129976 3.892534 7.741113 9.990517 3.704106 5.253770 12.357621 11.816784 2.402724 2.411010 9.084003 10.126219 6.182099 5.011148 11.562910 13.440062 1.412151 1.413293 12.776362 11.057331 13.192487 2.458615 2.455890 2.420179 8.376092 6.650998 7.497792 8.765234 3.520701 10.013590 2.756413 8.767879 4.262692 11.488069 1.580673 8.859566 5.348800 12.088651 0.000000 2.866959 4.484891 5.877291 3.739683 4.982660 3.471052 5.768813 4.358344 3.016480 3.803878 5.809384 4.747824 5.955325 4.858537 6.456460 7.015883 2.378405 2.397619 4.438328 4.072926 6.136613 7.313216 7.846225 8.850249 7.773269 6.951335 8.498970 8.771585 8.121244 9.880569 1.405615 1.321980 2.281283 3.263412 4.672629 4.034290 5.195635 2.622055 4.524663 5.160381 6.522475 1.509732 3.586548 6.355837 7.841932 0.000000 3.835574 5.879938 4.523155 2.945315 6.171660 4.932026 5.078010 3.586722 4.448350 5.802440 3.807362 2.977527 7.588285 6.849589 4.904645 6.032284 4.181563 4.437570 2.386444 2.398630 7.983658 9.212647 6.184181 7.368336 9.225199 8.318014 10.131251 7.834559 7.024759 8.564875 2.189533 1.397704 1.355685 4.810324 3.311379 5.593444 4.113449 4.496838 2.625352 6.943611 5.225155 3.616834 1.512046 8.150466 6.413860 2.126688 0.000000 5.199604 3.639981 9.745011 7.961187 3.136171 4.676942 9.213503 9.522374 6.062787 4.948143 11.485397 9.796815 3.108032 3.876677 12.083750 11.595833 7.468229 6.285521 11.094835 10.796231 2.418708 2.402107 12.368180 13.516511 1.397425 1.398649 1.396952 11.875743 10.968637 13.190964 7.507579 8.189738 8.599076 4.195005 9.365415 3.441050 9.812960 5.277654 10.121167 2.722302 11.355917 6.486052 10.124395 1.575606 12.218208 7.309633 8.881175 0.000000 7.847836 8.783759 3.637270 5.195583 9.968771 10.419015 3.117588 4.665231 8.036646 10.268151 4.951070 6.076497 12.497296 12.083774 3.877130 3.109020 9.764932 10.729827 7.439845 6.294352 11.497910 13.427967 2.418426 2.402028 12.567453 10.734712 12.869035 1.397624 1.398175 1.397635 9.144171 7.488403 8.396607 8.930201 4.201526 10.173571 3.440793 9.106728 5.285699 11.614569 2.722838 9.455543 6.500962 12.041890 1.575774 8.573374 7.374313 11.989719 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1110751 0.0295869 0.0266925</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= 430 430 430 431 431 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 43365 NPrTT= 236670 LenC2= 26561 LenP2D= 77735.</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= 490 RedAO= T EigKep= 1.07D-03 NBF= 490</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 490</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= 427 427 427 430 430 MxSgAt= 49 MxSgA2= 49.</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">-3785.00342296786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3784.72460372209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.278819245772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.74981106168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.025207339595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.73115961941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018651442269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.76503713326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033877513852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77457645982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009539326560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77468155416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105094336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77475392076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072366598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77486962798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115707226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487602041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006392431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487465652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001363898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487873381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004077294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487938054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000646725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487939269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487939418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487939426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.77487939449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</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">-3785.77487939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.776351632096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560956458920e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.729339852392e+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=      744828 IEndB=      744828 NGot=   939524096 MDV=   939036499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939036499 LenY=   938795909</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">-2.95313675e-01 -5.08688551e-02 7.64607164e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042546111 -0.022545503 -0.040640114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010727471 0.048700829 0.029442441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036316468 0.027475112 -0.037136219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061398710 -0.008235340 0.009807026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005113900 0.051701350 -0.032757549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009872381 -0.043787541 -0.016107318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012732957 0.057127155 -0.017177332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016329910 -0.041474333 0.039218833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053027596 0.017534622 0.020837170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039344495 -0.008572873 0.026312032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047951957 -0.007952836 0.009232453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027243724 -0.011719720 -0.051799582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033315853 -0.000292812 -0.049388997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009636998 -0.025374786 0.039638591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025872754 -0.040637700 -0.001505462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006547160 0.034332230 0.048376523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667382 -0.024137308 0.057703327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032571420 -0.017162571 -0.035489763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018621470 -0.047342589 -0.034899167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008890841 0.023207928 0.055293955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047298083 0.013021102 0.034604877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056759319 -0.009031507 0.004094905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011586632 -0.019064077 -0.056419177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042788371 0.002924976 0.038423693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032358541 -0.032025847 -0.051862918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068332103 0.007469957 -0.001756425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034711339 0.038309764 0.040715975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018005685 0.008910760 0.066217310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048376311 -0.007882911 -0.047675695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060567619 0.017194712 -0.019486227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032021757 0.004679349 0.010795022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003084987 0.000670306 0.001059049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052313395 -0.012312983 -0.028303515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020768324 -0.018284318 0.008603015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017263882 -0.013225057 0.018351619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073894 0.003584000 0.024823887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019586813 -0.010835371 -0.015208816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001882779 -0.010906541 -0.021893341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014931233 0.002069188 0.018581115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014959397 0.019514694 -0.001793727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007830574 0.012851885 -0.018416457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028911284 0.017722243 -0.009415645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027574374 0.015964318 -0.017534367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005734555 0.002796579 -0.025243784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019761366 0.014755074 0.008511307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018982155 0.004137275 -0.002195497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037022011 0.007768776 0.015106986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429192 -0.010304998 0.006078176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217732 -0.011314663 0.002277807</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068332103</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029003168</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93753098446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93768303714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152052688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93798139470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298357558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93796965412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011740578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799142033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021766205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799146828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799405312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002584842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799407065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799407124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799407167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799407168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-3785.93799407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.770936044451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.535216646203e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.604953368675e+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=      744828 IEndB=      744828 NGot=   939524096 MDV=   939036499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939036499 LenY=   938795909</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">
                  <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="490">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490</array>
                     <array dataType="xsd:string" dictRef="x:label" size="490">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V 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="490">-24.372485 -24.372148 -24.370644 -24.370112 -24.367686 -24.366996 -24.366841 -24.366537 -24.365938 -24.365749 -24.365580 -24.365147 -24.363993 -24.363769 -24.363530 -24.363479 -24.363181 -24.362965 -24.362871 -24.362653 -24.362521 -24.362210 -24.361291 -24.360666 -24.359867 -24.359683 -24.357945 -24.357256 -24.353490 -24.348794 -18.946386 -14.154973 -14.112776 -10.223517 -10.220116 -10.185888 -10.185733 -10.182887 -10.182167 -10.180024 -10.179964 -10.179812 -10.179789 -10.178135 -10.176144 -10.173184 -10.171300 -10.096754 -10.067074 -1.261940 -1.258393 -1.252049 -1.246182 -1.240544 -1.235235 -1.232762 -1.226940 -1.225093 -1.218902 -1.215855 -1.211763 -1.210049 -1.204801 -1.184260 -1.182661 -1.179559 -1.179245 -1.177464 -1.177386 -1.174791 -1.174142 -1.173998 -1.173299 -1.171061 -1.169372 -1.168376 -1.166973 -1.166901 -1.158492 -1.154965 -0.963884 -0.899584 -0.836438 -0.830300 -0.815224 -0.808415 -0.784991 -0.777456 -0.749430 -0.742621 -0.715033 -0.709169 -0.686135 -0.680942 -0.662716 -0.657910 -0.634535 -0.630248 -0.618887 -0.611421 -0.600993 -0.599710 -0.597193 -0.596104 -0.595883 -0.593989 -0.591850 -0.590573 -0.589694 -0.585349 -0.581458 -0.579616 -0.576211 -0.572562 -0.568442 -0.566035 -0.561485 -0.555885 -0.553866 -0.551575 -0.547091 -0.545057 -0.543476 -0.543199 -0.540246 -0.539507 -0.534605 -0.526872 -0.507624 -0.468721 -0.466434 -0.463829 -0.463205 -0.462699 -0.461448 -0.459598 -0.458543 -0.455255 -0.453472 -0.449026 -0.448137 -0.445682 -0.445202 -0.441461 -0.438936 -0.436300 -0.433779 -0.433600 -0.432033 -0.430882 -0.429171 -0.428329 -0.427790 -0.427048 -0.425408 -0.425006 -0.423255 -0.422624 -0.422106 -0.421267 -0.420064 -0.419470 -0.418334 -0.417506 -0.416889 -0.416204 -0.415893 -0.413291 -0.412596 -0.411567 -0.410442 -0.409862 -0.408190 -0.406691 -0.405495 -0.404673 -0.403016 -0.402438 -0.400690 -0.399950 -0.397776 -0.397349 -0.394626 -0.392669 -0.390071 -0.383410 -0.379953 -0.376782 -0.371154 -0.369236 -0.363397 -0.362234 -0.347628 -0.325303 -0.173993 -0.127986 -0.121249 -0.116668 -0.114017 -0.109359 -0.098369 -0.092748 -0.089242 -0.082053 -0.077375 -0.067706 -0.055034 -0.047937 -0.042101 -0.030331 -0.019188 -0.010712 -0.007332 -0.005480 -0.001349 0.002347 0.007628 0.014977 0.017230 0.021611 0.027142 0.030726 0.033178 0.037172 0.046382 0.053542 0.058803 0.066847 0.069884 0.071356 0.082555 0.090508 0.100158 0.102429 0.107214 0.110235 0.112041 0.120532 0.129925 0.139998 0.155656 0.161405 0.174108 0.185608 0.188674 0.195146 0.198128 0.203682 0.208483 0.213494 0.216890 0.223875 0.226303 0.231885 0.235753 0.238435 0.247427 0.256365 0.263932 0.266641 0.270596 0.271555 0.281939 0.287302 0.289782 0.292437 0.299471 0.309375 0.316568 0.320304 0.325642 0.329120 0.336240 0.352298 0.356578 0.364774 0.373684 0.374156 0.384907 0.391330 0.393253 0.400788 0.403126 0.405908 0.413185 0.416652 0.426804 0.434181 0.440317 0.459075 0.478170 0.479811 0.485371 0.494676 0.518513 0.520012 0.529361 0.538669 0.547698 0.567598 0.588931 0.607690 0.614581 0.617371 0.622431 0.640645 0.652096 0.655921 0.663960 0.670731 0.674508 0.693226 0.697676 0.703381 0.705253 0.712632 0.719484 0.725696 0.734967 0.739054 0.744538 0.746535 0.749313 0.763927 0.767600 0.770135 0.775616 0.781406 0.788626 0.801491 0.810436 0.814695 0.823798 0.827518 0.830794 0.832386 0.841271 0.846674 0.847771 0.854155 0.864099 0.876277 0.888901 0.891349 0.892591 0.896955 0.903863 0.907826 0.915480 0.925265 0.935592 0.942508 0.949881 0.961401 0.967603 0.971707 0.973286 0.978796 0.985757 0.986768 0.991149 0.993055 0.999070 1.001330 1.005275 1.007618 1.014648 1.020196 1.025313 1.028684 1.031841 1.035899 1.043320 1.047308 1.055853 1.060223 1.064567 1.066779 1.074510 1.078978 1.086816 1.089151 1.095531 1.101076 1.106151 1.110144 1.112640 1.117929 1.127268 1.135876 1.141133 1.150638 1.151929 1.163088 1.176719 1.189717 1.198731 1.203759 1.205822 1.220780 1.228952 1.234603 1.257053 1.262352 1.272940 1.282781 1.338651 1.342736 1.359145 1.486833 1.692314 1.724326 1.734404 1.743123 1.746530 1.821130 1.823925 1.832201 1.839588 1.869128 1.873670 1.937259 1.942998 1.957136 1.963467 1.965591 1.968648 1.978243 1.988751 2.011063 2.022234 2.035443 2.041333 2.045910 2.054408 2.066135 2.070360 2.078476 2.091474 2.102921 2.108460 22.073615 22.101616 22.183781 22.231203 22.268635 22.312911 22.333821 22.357177 22.381534 22.389852 22.400904 22.405206 22.411380 22.418505 22.441407 22.489164 31.366014 31.463971 41.398090 52.832377 52.837240 52.844575 52.849464 52.873059 52.876712 52.881400 52.886644 52.908778 52.915023 52.929395 52.933788 52.936313 52.937446 52.939768 52.944960 52.947934 52.952819 52.953675 52.957026 52.961242 52.963736 52.964873 52.966596 52.970628 52.971072 52.974290 52.979217 52.993658 52.998453</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT28293.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T00:31:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F O N N C C C C C C C C C C C C C C C C</array>
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                     </list>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F O N N 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="49">-0.134754 -0.111468 -0.116517 -0.133346 -0.120788 -0.118649 -0.124630 -0.110424 -0.115655 -0.117607 -0.117549 -0.122510 -0.114713 -0.119727 -0.120079 -0.116102 -0.115636 -0.120220 -0.122429 -0.120035 -0.122555 -0.120104 -0.122121 -0.121549 -0.121123 -0.126452 -0.118392 -0.121944 -0.126148 -0.119862 -0.152195 -0.019432 0.071637 0.226568 0.238178 0.251884 0.247165 0.265446 0.259063 0.255108 0.255838 0.165829 0.179731 0.207893 0.207889 0.182818 0.020475 0.374776 0.374418</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.52455561e-01 2.44888382e-02 5.30496415e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8959 0.0622 0.1348</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9081</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-281.8081 -276.0208 -282.9171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7570 0.6481 -3.0974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5594 4.2278 -2.6684 0.7570 0.6481 -3.0974</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.6573 11.7426 0.4868 -4.8006 27.1540 -4.0183 -1.6874 18.2160 14.9632 -0.3033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31388.0216 -6384.9875 -2595.3344 -101.3586 164.0177 -71.6461 -83.1322 123.0386 -15.6954 -6309.5971 -5652.0939 -1540.9670 -13.6333 57.4307 -30.1376</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3785.9379941</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.739E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.554E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1593755,3.1432834,-1.9839079,0.5628078,0.48183,-2.3028628</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16F30N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3524556 0.0244888 0.0530496</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">806.1360960000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               </parameter>
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                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250978</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</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">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16F30N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
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                        x3="1.46572"
                        y3="0.20611"
                        z3="-0.81956"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.77433"
                        y3="0.8969"
                        z3="-1.82402"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.60092"
                        y3="-1.32471"
                        z3="-1.32863"/>
                  <atom elementType="F"
                        id="a7"
                        x3="2.96656"
                        y3="1.91039"
                        z3="0.6361"/>
                  <atom elementType="F"
                        id="a8"
                        x3="2.73726"
                        y3="-0.17173"
                        z3="1.54074"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.33763"
                        y3="0.06326"
                        z3="2.17457"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-3.5468"
                        y3="-0.47055"
                        z3="2.38065"/>
                  <atom elementType="F"
                        id="a11"
                        x3="4.52303"
                        y3="-1.6181"
                        z3="-1.53071"/>
                  <atom elementType="F"
                        id="a12"
                        x3="2.5471"
                        y3="-1.47845"
                        z3="-2.66708"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-6.12334"
                        y3="-0.44828"
                        z3="-1.47705"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-5.54106"
                        y3="-1.1087"
                        z3="0.62673"/>
                  <atom elementType="F"
                        id="a15"
                        x3="5.37605"
                        y3="-0.78742"
                        z3="0.93274"/>
                  <atom elementType="F"
                        id="a16"
                        x3="5.00059"
                        y3="1.03553"
                        z3="2.25076"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-1.76236"
                        y3="-2.55329"
                        z3="2.70265"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.18448"
                        y3="-2.80748"
                        z3="0.93538"/>
                  <atom elementType="F"
                        id="a19"
                        x3="2.93191"
                        y3="-3.80847"
                        z3="-1.32293"/>
                  <atom elementType="F"
                        id="a20"
                        x3="3.19558"
                        y3="-2.73897"
                        z3="0.67612"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-5.4733"
                        y3="1.51468"
                        z3="1.51461"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-7.42146"
                        y3="0.82496"
                        z3="0.54042"/>
                  <atom elementType="F"
                        id="a23"
                        x3="6.08651"
                        y3="0.8131"
                        z3="-1.21177"/>
                  <atom elementType="F"
                        id="a24"
                        x3="7.23758"
                        y3="1.15976"
                        z3="0.73054"/>
                  <atom elementType="F"
                        id="a25"
                        x3="-6.59355"
                        y3="2.27214"
                        z3="-1.87596"/>
                  <atom elementType="F"
                        id="a26"
                        x3="-4.89104"
                        y3="3.14026"
                        z3="-0.64472"/>
                  <atom elementType="F"
                        id="a27"
                        x3="-7.03305"
                        y3="3.4178"
                        z3="0.03148"/>
                  <atom elementType="F"
                        id="a28"
                        x3="5.55878"
                        y3="3.53804"
                        z3="1.15783"/>
                  <atom elementType="F"
                        id="a29"
                        x3="4.79279"
                        y3="3.23828"
                        z3="-0.96169"/>
                  <atom elementType="F"
                        id="a30"
                        x3="7.01142"
                        y3="3.46722"
                        z3="-0.58225"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-1.08679"
                        y3="-3.01818"
                        z3="-0.7371"/>
                  <atom elementType="N"
                        id="a32"
                        x3="0.41949"
                        y3="-2.18432"
                        z3="0.75564"/>
                  <atom elementType="N"
                        id="a33"
                        x3="0.22635"
                        y3="-3.19738"
                        z3="-1.33563"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.69599"
                        y3="0.27861"
                        z3="0.22509"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.87923"
                        y3="0.04115"
                        z3="-0.86012"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-3.87508"
                        y3="-0.0512"
                        z3="-0.77614"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.40391"
                        y3="0.56388"
                        z3="0.53793"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.42717"
                        y3="-0.56877"
                        z3="1.53126"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.13607"
                        y3="-1.42847"
                        z3="-1.37721"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.38941"
                        y3="-0.07664"
                        z3="-0.32666"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.9369"
                        y3="0.5561"
                        z3="0.92149"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-2.04633"
                        y3="-2.09909"
                        z3="1.38952"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.54848"
                        y3="-2.66105"
                        z3="-0.57889"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-6.08622"
                        y3="1.20541"
                        z3="0.27985"/>
                  <atom elementType="C"
                        id="a45"
                        x3="5.99967"
                        y3="1.37153"
                        z3="0.08237"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-0.86008"
                        y3="-2.40463"
                        z3="0.50706"/>
                  <atom elementType="C"
                        id="a47"
                        x3="1.04825"
                        y3="-2.6778"
                        z3="-0.39097"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-6.14596"
                        y3="2.52644"
                        z3="-0.57681"/>
                  <atom elementType="C"
                        id="a49"
                        x3="5.82632"
                        y3="2.93012"
                        z3="-0.07189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
               </bondArray>
               <formula concise="C16F30N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">806.1360960000004</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/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:47,46,43,42,39,38,35,34,37,36,41,40,45,44,49,48,19,20,17,18,11,12,9,10,3,4,1,2,7,8,5,6,15,16,13,14,23,24,21,22,28,29,30,25,26,27,32,33,31/E:(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)/CRV:1.3,2.3,47.2,48.2/rA:49FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFON2N2CCCCCCCCCCCCC3C3CC/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s31;s1s2;s3s4;s5s6s34;s7s8s35;s9s10s34;s11s12s35;s13s14s36;s15s16s37;s17s18s38;s19s20s39;s21s22s40;s23s24s41;s31s32s42;s32s33s43;s25s26s27s44;s28s29s30s45;/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-21675.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=000250978-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=7GB</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">000250978</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000107 0.000036 0.027444 0.007272</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">-1.485569e-06</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">8190.3391810131</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">490</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">490</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">194</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.507045"
                                 y3="0.177825"
                                 z3="-0.556802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.831447"
                                 y3="1.622019"
                                 z3="0.625483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.379394"
                                 y3="0.912277"
                                 z3="-1.852505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.465721"
                                 y3="0.206109"
                                 z3="-0.819557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.774326"
                                 y3="0.8969"
                                 z3="-1.824023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.600921"
                                 y3="-1.32471"
                                 z3="-1.328633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="2.96656"
                                 y3="1.910385"
                                 z3="0.636099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.737257"
                                 y3="-0.171732"
                                 z3="1.540735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.337627"
                                 y3="0.063258"
                                 z3="2.174572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                        <formula concise="C16F30N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">806.1360960000004</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
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                  </module>
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11.314330 11.289438 3.650295 2.935752 12.780996 14.118481 0.000000 4.498350 2.856636 8.650011 7.003441 2.769563 4.697671 8.055737 8.598625 5.481154 4.898752 10.585442 8.986006 3.884450 4.482498 11.105318 10.519402 7.308217 6.386290 10.485384 10.084804 2.764820 3.628801 11.235821 12.365965 2.273358 0.000000 6.432749 4.607728 10.874102 9.125150 4.518529 6.010058 10.130653 10.517678 6.948645 5.726415 12.702114 11.092103 4.248498 4.803075 13.133239 12.466309 8.400554 7.374461 12.383609 11.956012 2.873039 2.670704 13.433279 14.465077 2.268038 2.263295 0.000000 8.009804 8.622674 4.550437 5.636044 10.147611 10.664382 3.105011 4.676544 7.788991 10.023760 5.906513 6.990377 12.621620 12.044953 4.335169 2.787229 9.648312 10.805544 8.186930 6.724405 11.221773 13.275116 3.649490 2.942308 12.589108 10.611603 12.642686 0.000000 7.015570 7.953640 2.863832 4.503737 8.923067 9.560852 2.766107 4.702716 7.582803 9.719845 4.897045 5.495365 11.533349 11.322889 4.487240 3.900653 9.483649 10.187585 7.297262 6.400077 10.700254 12.540665 2.760026 3.627799 11.463772 9.689506 11.868831 2.273534 0.000000 9.131534 10.086888 4.618749 6.437846 11.157094 11.667962 4.502106 6.001455 9.428336 11.651639 5.740398 6.981137 13.735120 13.415117 4.803286 4.240573 11.136253 12.067779 8.374160 7.393295 12.809269 14.715630 2.880291 2.664386 13.718492 11.907105 14.057959 2.267824 2.262452 0.000000 3.228559 5.141200 6.053050 4.113167 4.871567 3.088470 6.527331 5.283379 4.246882 4.718306 5.836096 4.393261 5.702528 5.034553 7.037960 7.900375 3.536146 2.691074 4.137348 4.518161 6.697654 7.518638 8.146176 9.428903 7.720688 7.239289 8.796059 9.525671 8.588549 10.376186 0.000000 3.318704 5.007373 5.015216 3.047953 5.808331 4.609431 4.823743 3.168428 3.186291 4.616180 4.731492 4.091457 7.127929 6.058200 5.152687 5.795624 2.947441 3.661860 3.642875 2.832070 6.998834 8.401347 6.705994 7.594067 8.715973 7.649439 9.351395 7.701920 7.174929 8.785405 2.278695 0.000000 3.873397 6.035117 5.205588 3.658703 5.745173 4.260857 6.122559 4.871620 5.039769 5.956753 4.581880 3.180154 6.920697 6.440218 6.121507 7.319361 4.547244 4.116213 2.773746 3.615747 7.925487 8.842381 7.102168 8.509472 8.758916 8.175000 9.916067 8.945285 7.899997 9.540524 1.454189 2.331737 0.000000 1.426571 1.408336 6.451994 4.291431 2.396658 2.409066 5.907290 5.608376 2.385790 2.435475 7.667760 6.240344 3.895172 3.190672 8.172820 7.994592 3.876803 3.204229 7.125573 6.634739 3.302150 4.767390 8.915296 9.985375 4.855882 3.709967 5.357435 8.923854 8.139404 10.249523 3.792648 4.006711 4.801914 0.000000 4.398877 6.108850 1.412039 1.423684 6.777261 6.639086 2.395906 2.414455 5.195361 7.215145 2.429990 2.384237 9.036948 8.627529 3.183546 3.894420 6.400685 6.935927 3.877689 3.192042 8.807695 10.424977 3.317557 4.772494 9.784832 8.368274 10.509527 4.845659 3.727425 5.374953 5.010381 3.689680 4.213307 5.684820 0.000000 2.389178 2.419382 7.396911 5.347176 1.416722 1.415002 7.256056 7.007532 3.893394 3.201400 8.576292 6.845225 2.388217 2.421123 9.436407 9.440372 4.777662 3.317126 7.794303 7.702430 3.202163 3.883013 10.008501 11.279532 3.741335 3.351847 4.760145 10.277198 9.272925 11.442585 4.071745 5.033880 5.199342 1.581618 6.755470 0.000000 5.046280 6.325105 2.415818 2.393188 7.564177 7.491227 1.419145 1.411086 5.040968 7.264845 3.208240 3.895816 9.790456 9.100435 2.423064 2.388638 6.410384 7.411537 4.775253 3.312297 8.981243 10.828514 3.212463 3.884484 10.425652 8.765983 10.831965 3.724699 3.366046 4.764271 5.884150 4.062854 5.268228 6.114571 1.582120 7.422186 0.000000 2.400843 2.404877 6.881829 4.613176 3.901404 3.182473 6.003321 5.179676 1.414360 1.408783 7.666944 6.572440 4.767189 3.287253 7.829195 7.633022 2.398427 2.437298 6.881989 6.087393 3.690523 5.278937 9.050774 9.850705 6.085939 4.956049 6.273453 8.987816 8.534416 10.480603 3.597458 3.363790 4.708481 1.579997 5.852234 2.772805 6.022547 0.000000 4.981144 6.994824 2.400877 2.402687 7.304835 6.737968 3.902576 3.202006 5.903761 7.726569 1.408247 1.418860 9.311684 8.911268 3.280898 4.765484 6.473409 6.870159 2.389354 2.436614 9.547046 10.964340 3.709054 5.288091 10.421559 9.265222 11.352614 6.079654 4.969501 6.294283 4.557352 3.535560 3.405478 6.284460 1.578960 7.170388 2.776506 6.336243 0.000000 3.897500 3.214841 8.955342 6.878646 2.407983 2.400072 8.642769 8.339004 4.763686 3.298471 10.103579 8.392311 1.414266 1.413187 10.862159 10.762531 5.335360 3.729880 9.174068 9.044096 2.435078 2.386194 11.544342 12.731353 3.060561 3.270777 3.878257 11.624657 10.727031 12.899798 5.228171 6.273524 6.503368 2.772214 8.286675 1.579835 8.858910 3.531140 8.695691 0.000000 6.622151 7.846720 3.201211 3.899081 9.139992 9.027453 2.407856 2.398256 6.417382 8.669273 3.303300 4.767435 11.361807 10.613490 1.413518 1.414512 7.597425 8.790373 5.301593 3.734954 10.471053 12.367156 2.436896 2.386209 11.988405 10.281985 12.339417 3.055251 3.280431 3.878073 7.198001 5.286249 6.432150 7.669613 2.770078 8.994546 1.580268 7.474403 3.530658 10.420701 0.000000 3.043571 3.879020 7.001251 4.746414 4.721098 3.225643 6.463170 5.159482 2.407135 2.426081 7.205243 6.159610 5.250179 3.711588 7.551214 7.760578 1.418182 1.415432 5.921335 5.328789 4.981878 6.177626 9.021673 9.861303 7.102691 6.299305 7.559610 9.469354 8.988282 10.812695 2.507579 2.547417 3.714529 2.726057 5.822598 3.496895 6.125495 1.583351 5.912851 4.267528 7.485624 0.000000 4.950458 6.981324 3.883453 3.074235 7.361204 6.337437 4.748583 3.274930 5.486828 7.121070 2.427453 2.399815 8.994642 8.324907 3.713576 5.261600 5.418802 5.931382 1.420269 1.414159 9.282701 10.620967 4.998791 6.188767 10.468794 9.434302 11.363575 7.106820 6.323417 7.581127 3.656194 2.557510 2.500526 6.065682 2.736853 6.936314 3.518418 5.795475 1.581719 8.351829 4.278525 5.030184 0.000000 4.767054 3.299486 9.707255 7.696700 3.141071 3.894286 9.087179 9.018880 5.238672 3.697419 11.126840 9.509036 2.413034 2.402633 11.652527 11.261914 6.220423 4.995316 10.441964 10.092921 1.412786 1.412618 12.270054 13.331505 2.458207 2.454982 2.419259 11.908747 11.136736 13.319428 6.623241 7.351261 7.864023 3.515062 9.112326 2.753787 9.515292 4.254696 9.733137 1.580204 11.060859 5.335902 9.499747 0.000000 7.627860 8.851348 3.289451 4.767428 9.969484 10.071344 3.129976 3.892535 7.741113 9.990517 3.704106 5.253769 12.357622 11.816784 2.402723 2.411010 9.084003 10.126219 6.182099 5.011149 11.562911 13.440062 1.412151 1.413293 12.776362 11.057331 13.192488 2.458615 2.455891 2.420180 8.376092 6.650998 7.497792 8.765235 3.520701 10.013590 2.756414 8.767880 4.262691 11.488069 1.580674 8.859567 5.348799 12.088651 0.000000 2.866959 4.484891 5.877291 3.739682 4.982659 3.471053 5.768812 4.358343 3.016479 3.803877 5.809383 4.747824 5.955326 4.858537 6.456460 7.015882 2.378405 2.397619 4.438329 4.072925 6.136613 7.313216 7.846224 8.850249 7.773269 6.951335 8.498970 8.771584 8.121244 9.880568 1.405615 1.321979 2.281283 3.263412 4.672629 4.034290 5.195634 2.622054 4.524663 5.160381 6.522474 1.509732 3.586548 6.355837 7.841932 0.000000 3.835574 5.879938 4.523155 2.945315 6.171659 4.932027 5.078010 3.586722 4.448349 5.802439 3.807361 2.977526 7.588285 6.849589 4.904645 6.032283 4.181563 4.437570 2.386445 2.398630 7.983658 9.212647 6.184181 7.368336 9.225199 8.318014 10.131251 7.834559 7.024760 8.564875 2.189534 1.397704 1.355685 4.810325 3.311380 5.593444 4.113448 4.496837 2.625352 6.943611 5.225154 3.616834 1.512046 8.150466 6.413860 2.126688 0.000000 5.199604 3.639980 9.745010 7.961187 3.136171 4.676941 9.213503 9.522374 6.062787 4.948143 11.485396 9.796814 3.108031 3.876677 12.083750 11.595833 7.468229 6.285521 11.094835 10.796231 2.418708 2.402108 12.368180 13.516511 1.397424 1.398649 1.396952 11.875743 10.968637 13.190964 7.507578 8.189738 8.599075 4.195004 9.365415 3.441050 9.812959 5.277655 10.121167 2.722302 11.355917 6.486052 10.124395 1.575606 12.218208 7.309633 8.881174 0.000000 7.847837 8.783759 3.637270 5.195583 9.968771 10.419016 3.117588 4.665231 8.036646 10.268151 4.951070 6.076497 12.497296 12.083774 3.877130 3.109020 9.764933 10.729827 7.439844 6.294352 11.497910 13.427968 2.418426 2.402029 12.567453 10.734712 12.869035 1.397625 1.398175 1.397635 9.144171 7.488403 8.396607 8.930202 4.201526 10.173571 3.440794 9.106728 5.285699 11.614570 2.722838 9.455543 6.500962 12.041890 1.575774 8.573373 7.374313 11.989719 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16F30N2O</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="1.499098"
                                 y3="-0.136213"
                                 z3="-0.56924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.821604"
                                 y3="-1.587448"
                                 z3="0.606527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.403007"
                                 y3="-0.836179"
                                 z3="-1.824216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.475788"
                                 y3="-0.142108"
                                 z3="-0.808395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.750618"
                                 y3="-0.876311"
                                 z3="-1.852358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.598366"
                                 y3="1.347912"
                                 z3="-1.361765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-2.978197"
                                 y3="-1.830724"
                                 z3="0.663799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-2.725601"
                                 y3="0.25199"
                                 z3="1.560825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="1.352239"
                                 y3="-0.012939"
                                 z3="2.163061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="3.567045"
                                 y3="0.504246"
                                 z3="2.350179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-4.524409"
                                 y3="1.703873"
                                 z3="-1.500397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-2.558698"
                                 y3="1.545793"
                                 z3="-2.651968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="6.112661"
                                 y3="0.451507"
                                 z3="-1.527695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="5.552222"
                                 y3="1.122129"
                                 z3="0.57878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-5.364282"
                                 y3="0.886515"
                                 z3="0.972014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-4.992514"
                                 y3="-0.935724"
                                 z3="2.292063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="1.801403"
                                 y3="2.601653"
                                 z3="2.680512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="3.211392"
                                 y3="2.839999"
                                 z3="0.901357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-2.914772"
                                 y3="3.882361"
                                 z3="-1.311267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-3.17086"
                                 y3="2.820357"
                                 z3="0.692755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="5.471179"
                                 y3="-1.498235"
                                 z3="1.474431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="7.416835"
                                 y3="-0.826315"
                                 z3="0.482959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a23"
                                 x3="-6.104104"
                                 y3="-0.71424"
                                 z3="-1.162368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a24"
                                 x3="-7.24239"
                                 y3="-1.04668"
                                 z3="0.789939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a25"
                                 x3="6.558604"
                                 y3="-2.273552"
                                 z3="-1.92278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a26"
                                 x3="4.859229"
                                 y3="-3.125081"
                                 z3="-0.675712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a27"
                                 x3="7.004328"
                                 y3="-3.417419"
                                 z3="-0.015716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a28"
                                 x3="-5.578736"
                                 y3="-3.436773"
                                 z3="1.210516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a29"
                                 x3="-4.827273"
                                 y3="-3.148712"
                                 z3="-0.915814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a30"
                                 x3="-7.044528"
                                 y3="-3.359374"
                                 z3="-0.518208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.102198"
                                 y3="3.062464"
                                 z3="-0.755051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a32"
                                 x3="-0.398609"
                                 y3="2.244379"
                                 z3="0.751855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a33"
                                 x3="-0.21421"
                                 y3="3.250236"
                                 z3="-1.343675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.693389"
                                 y3="-0.244115"
                                 z3="0.203503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.888257"
                                 y3="0.033723"
                                 z3="-0.838237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.867026"
                                 y3="0.073814"
                                 z3="-0.807938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.405862"
                                 y3="-0.481136"
                                 z3="0.565368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.441511"
                                 y3="0.60886"
                                 z3="1.509406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-3.137795"
                                 y3="1.503885"
                                 z3="-1.357342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="5.385025"
                                 y3="0.088697"
                                 z3="-0.370516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-4.935659"
                                 y3="-0.460406"
                                 z3="0.961017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="2.071426"
                                 y3="2.141701"
                                 z3="1.366444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-2.53436"
                                 y3="2.734022"
                                 z3="-0.56711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="6.076669"
                                 y3="-1.197081"
                                 z3="0.234007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-6.011337"
                                 y3="-1.269815"
                                 z3="0.132583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="0.880617"
                                 y3="2.454065"
                                 z3="0.492549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-1.032602"
                                 y3="2.739617"
                                 z3="-0.391109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="6.119368"
                                 y3="-2.520844"
                                 z3="-0.619433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-5.851299"
                                 y3="-2.830122"
                                 z3="-0.018727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                        </bondArray>
                        <formula concise="C16F30N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">806.1360960000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:47,46,43,42,39,38,35,34,37,36,41,40,45,44,49,48,19,20,17,18,11,12,9,10,3,4,1,2,7,8,5,6,15,16,13,14,23,24,21,22,28,29,30,25,26,27,32,33,31/E:(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)/CRV:1.3,2.3,47.2,48.2/rA:49FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFON2N2CCCCCCCCCCCCC3C3CC/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s31;s1s2;s3s4;s5s6s34;s7s8s35;s9s10s34;s11s12s35;s13s14s36;s15s16s37;s17s18s38;s19s20s39;s21s22s40;s23s24s41;s31s32s42;s32s33s43;s25s26s27s44;s28s29s30s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1110751 0.0295869 0.0266925</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= 43365 NPrTT= 236670 LenC2= 26561 LenP2D= 77735.</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= 490 RedAO= T EigKep= 1.07D-03 NBF= 490</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 490</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= 425 426 427 427 427 MxSgAt= 49 MxSgA2= 49.</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">-3785.03761990896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3784.44746115203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.590158756935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.86870601885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.421244866830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.88968159962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020975580770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.92976262325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040081023626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93718360516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007420981905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93763830165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454696499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93767956120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041259547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93768993236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010371163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799369640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303764031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800164896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007952562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93799962648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002022472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800216177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002535284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800229510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800230027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800230074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800230094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3785.93800230084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000098</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">-3785.93800230</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">3.770935988782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.535216660777e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.604953435674e+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=      745612 IEndB=      745612 NGot=   939524096 MDV=   939035715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939035715 LenY=   938795125</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523112 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= 480000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 5.74D-14 1.00D-09 XBig12= 2.60D+02 5.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 5.74D-14 1.00D-09 XBig12= 1.79D+02 3.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 5.74D-14 1.00D-09 XBig12= 1.06D+00 1.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 5.74D-14 1.00D-09 XBig12= 2.99D-03 3.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 4 Test12= 5.74D-14 1.00D-09 XBig12= 1.96D-06 8.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 5 Test12= 5.74D-14 1.00D-09 XBig12= 3.36D-10 1.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 5.74D-14 1.00D-09 XBig12= 1.36D-13 4.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 795 with 150 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 204.04 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">243.292 -1.298 185.062 5.674 -9.023 183.754</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">395.646 6.507 308.400 -3.135 -35.130 374.949</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">PT17044.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T01:52:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="194">-24.37249 -24.37215 -24.37065 -24.37011 -24.36769 -24.36700 -24.36684 -24.36654 -24.36594 -24.36575 -24.36558 -24.36515 -24.36400 -24.36377 -24.36353 -24.36348 -24.36318 -24.36296 -24.36287 -24.36265 -24.36252 -24.36221 -24.36129 -24.36066 -24.35987 -24.35968 -24.35794 -24.35726 -24.35349 -24.34879 -18.94639 -14.15497 -14.11278 -10.22352 -10.22011 -10.18589 -10.18574 -10.18289 -10.18217 -10.18003 -10.17996 -10.17981 -10.17979 -10.17813 -10.17614 -10.17318 -10.17130 -10.09675 -10.06707 -1.26194 -1.25839 -1.25205 -1.24618 -1.24054 -1.23524 -1.23276 -1.22694 -1.22509 -1.21890 -1.21586 -1.21176 -1.21005 -1.20480 -1.18426 -1.18266 -1.17956 -1.17925 -1.17746 -1.17739 -1.17479 -1.17414 -1.17400 -1.17330 -1.17106 -1.16937 -1.16838 -1.16697 -1.16690 -1.15849 -1.15496 -0.96388 -0.89958 -0.83644 -0.83030 -0.81522 -0.80841 -0.78499 -0.77746 -0.74943 -0.74262 -0.71503 -0.70917 -0.68614 -0.68094 -0.66272 -0.65791 -0.63454 -0.63025 -0.61889 -0.61142 -0.60099 -0.59971 -0.59719 -0.59610 -0.59588 -0.59399 -0.59185 -0.59057 -0.58969 -0.58535 -0.58146 -0.57962 -0.57621 -0.57256 -0.56844 -0.56604 -0.56149 -0.55588 -0.55387 -0.55158 -0.54709 -0.54506 -0.54348 -0.54320 -0.54025 -0.53951 -0.53461 -0.52687 -0.50762 -0.46872 -0.46644 -0.46383 -0.46320 -0.46270 -0.46145 -0.45960 -0.45854 -0.45526 -0.45347 -0.44903 -0.44814 -0.44568 -0.44520 -0.44146 -0.43894 -0.43630 -0.43378 -0.43360 -0.43203 -0.43088 -0.42917 -0.42833 -0.42779 -0.42705 -0.42541 -0.42501 -0.42325 -0.42262 -0.42211 -0.42127 -0.42006 -0.41947 -0.41833 -0.41751 -0.41689 -0.41620 -0.41589 -0.41329 -0.41260 -0.41157 -0.41044 -0.40986 -0.40819 -0.40669 -0.40549 -0.40467 -0.40302 -0.40244 -0.40069 -0.39995 -0.39778 -0.39735 -0.39463 -0.39267 -0.39007 -0.38341 -0.37995 -0.37678 -0.37115 -0.36924 -0.36340 -0.36223 -0.34763 -0.32530</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="296">-0.17399 -0.12799 -0.12125 -0.11667 -0.11402 -0.10936 -0.09837 -0.09275 -0.08924 -0.08205 -0.07737 -0.06771 -0.05503 -0.04794 -0.04210 -0.03033 -0.01919 -0.01071 -0.00733 -0.00548 -0.00135 0.00235 0.00763 0.01498 0.01723 0.02161 0.02714 0.03073 0.03318 0.03717 0.04638 0.05354 0.05880 0.06685 0.06988 0.07136 0.08255 0.09051 0.10016 0.10243 0.10721 0.11023 0.11204 0.12053 0.12992 0.14000 0.15565 0.16141 0.17410 0.18561 0.18867 0.19514 0.19813 0.20368 0.20848 0.21349 0.21689 0.22387 0.22630 0.23188 0.23575 0.23843 0.24742 0.25636 0.26393 0.26664 0.27059 0.27155 0.28194 0.28730 0.28977 0.29243 0.29947 0.30937 0.31657 0.32029 0.32563 0.32912 0.33624 0.35230 0.35658 0.36477 0.37368 0.37415 0.38491 0.39133 0.39325 0.40079 0.40312 0.40590 0.41318 0.41665 0.42680 0.43418 0.44031 0.45907 0.47817 0.47981 0.48537 0.49467 0.51851 0.52001 0.52936 0.53867 0.54770 0.56759 0.58893 0.60769 0.61458 0.61737 0.62243 0.64065 0.65209 0.65592 0.66396 0.67073 0.67451 0.69323 0.69767 0.70338 0.70525 0.71263 0.71949 0.72570 0.73497 0.73905 0.74454 0.74654 0.74931 0.76393 0.76760 0.77014 0.77562 0.78141 0.78863 0.80149 0.81043 0.81469 0.82380 0.82752 0.83080 0.83239 0.84127 0.84667 0.84777 0.85415 0.86410 0.87628 0.88890 0.89135 0.89259 0.89695 0.90386 0.90783 0.91548 0.92526 0.93559 0.94251 0.94988 0.96140 0.96760 0.97170 0.97329 0.97879 0.98576 0.98677 0.99115 0.99305 0.99907 1.00133 1.00527 1.00761 1.01465 1.02020 1.02531 1.02868 1.03184 1.03590 1.04332 1.04731 1.05585 1.06022 1.06457 1.06678 1.07451 1.07898 1.08681 1.08915 1.09553 1.10107 1.10615 1.11014 1.11264 1.11793 1.12727 1.13587 1.14113 1.15064 1.15193 1.16309 1.17672 1.18971 1.19873 1.20376 1.20582 1.22078 1.22895 1.23460 1.25705 1.26235 1.27294 1.28278 1.33865 1.34273 1.35914 1.48683 1.69231 1.72432 1.73441 1.74312 1.74653 1.82113 1.82393 1.83220 1.83959 1.86913 1.87367 1.93726 1.94300 1.95713 1.96347 1.96559 1.96864 1.97824 1.98875 2.01106 2.02223 2.03544 2.04133 2.04591 2.05441 2.06613 2.07036 2.07847 2.09147 2.10292 2.10846 22.07361 22.10162 22.18378 22.23120 22.26864 22.31291 22.33382 22.35718 22.38153 22.38985 22.40090 22.40521 22.41138 22.41851 22.44141 22.48916 31.36601 31.46397 41.39809 52.83238 52.83724 52.84457 52.84946 52.87306 52.87671 52.88140 52.88664 52.90878 52.91502 52.92939 52.93379 52.93631 52.93745 52.93977 52.94496 52.94793 52.95282 52.95368 52.95703 52.96124 52.96374 52.96487 52.96659 52.97063 52.97107 52.97429 52.97922 52.99366 52.99845</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F O N N 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="49">-0.134747 -0.111466 -0.116504 -0.133347 -0.120779 -0.118641 -0.124626 -0.110418 -0.115656 -0.117604 -0.117541 -0.122508 -0.114709 -0.119722 -0.120077 -0.116103 -0.115635 -0.120222 -0.122431 -0.120037 -0.122545 -0.120102 -0.122112 -0.121548 -0.121118 -0.126450 -0.118394 -0.121944 -0.126144 -0.119861 -0.152194 -0.019441 0.071631 0.226568 0.238176 0.251841 0.247135 0.265457 0.259043 0.255099 0.255873 0.165832 0.179722 0.207890 0.207857 0.182811 0.020502 0.374776 0.374413</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F O N N 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="49">-0.134747 -0.111466 -0.116504 -0.133347 -0.120779 -0.118641 -0.124626 -0.110418 -0.115656 -0.117604 -0.117541 -0.122508 -0.114709 -0.119722 -0.120077 -0.116103 -0.115635 -0.120222 -0.122431 -0.120037 -0.122545 -0.120102 -0.122112 -0.121548 -0.121118 -0.126450 -0.118394 -0.121944 -0.126144 -0.119861 -0.152194 -0.019441 0.071631 0.226568 0.238176 0.251841 0.247135 0.265457 0.259043 0.255099 0.255873 0.165832 0.179722 0.207890 0.207857 0.182811 0.020502 0.374776 0.374413</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.52733671e-01 -2.70784724e-02 5.02910672e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43292052e+02 -1.29786669e+00 1.85062015e+02 5.67401316e+00 -9.02297164e+00 1.83754413e+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">-3.8337 -1.5393 -0.0009 -0.0003 0.0001 2.3656 7.1609 11.7322 13.3059</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">7.0527 11.7109 13.2661 20.0555 26.4383 32.7436 34.1508 39.7063 47.4013 48.5913 55.8806 63.1046 69.3562 72.9643 92.0660 98.0729 100.6479 112.4662 116.6559 125.7333 128.0255 129.4625 131.7765 142.8776 148.0715 166.8322 169.3261 181.1949 192.1994 197.4621 209.8007 210.6582 213.8616 227.4115 230.5940 236.5084 244.2349 245.9489 247.8778 250.0109 251.0954 267.9025 271.7250 276.7301 277.4039 285.3807 288.0987 288.5630 290.2386 299.2913 299.8532 303.3035 304.8452 314.3148 316.9121 318.0372 323.5132 328.8112 330.5068 333.6637 343.4370 380.5357 381.8347 395.4871 409.0363 410.0520 420.6712 422.5580 437.1753 445.6896 458.4109 463.0662 465.2917 498.3559 513.8114 513.9071 547.7164 551.3385 554.2689 555.1709 566.8871 567.7116 577.3328 581.9920 587.4820 588.4376 589.9569 591.2590 654.3882 654.7696 681.5941 733.2052 799.5460 804.2456 813.8892 846.1628 850.4016 886.2517 892.7943 909.3840 929.8922 953.1858 966.7229 976.0723 978.7954 981.7702 999.1486 1008.4349 1009.9424 1024.5093 1027.8771 1030.3744 1032.3754 1035.9684 1036.8444 1047.0550 1047.9725 1050.2815 1052.3742 1055.2165 1077.2199 1078.0563 1083.2388 1085.7507 1086.0218 1110.6971 1111.7588 1119.1665 1128.3599 1132.7805 1133.1724 1141.2840 1142.9637 1154.4869 1155.7660 1188.7399 1188.8778 1203.0596 1288.1902 1417.3010 1530.1778</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">17.7201 17.4190 17.8301 17.5362 17.5225 17.7617 18.2267 17.7709 17.9721 18.0094 16.2548 17.3880 17.3251 18.0015 17.1801 17.4010 17.8736 18.5604 18.1031 18.1309 18.2184 17.9371 17.9537 17.3666 17.5203 17.8447 17.9123 16.3649 17.6836 17.5449 18.1520 17.1806 17.9089 18.0338 17.9230 18.3137 18.4258 18.3965 18.4747 18.3230 18.2020 18.2031 18.3108 18.2244 18.3210 18.4308 18.4108 18.6255 18.6466 18.7266 18.7463 18.6588 18.7264 17.7272 18.6043 18.4167 17.1502 18.2106 18.6964 17.2752 17.2023 17.3360 16.8558 16.7577 17.3746 17.6057 17.7389 17.7389 17.3645 17.3289 17.3178 17.7907 17.4663 15.7388 17.6263 17.6304 16.5292 16.8022 16.9758 16.9439 17.0538 16.8407 17.3634 17.1420 17.5847 17.5595 17.6347 17.4919 17.2216 17.2390 13.6949 13.0791 13.5883 13.2983 14.2894 13.4538 13.5020 13.8367 13.7420 14.1744 13.9282 13.5896 13.7437 13.7267 13.4156 13.5235 13.3990 13.3610 13.3767 13.0894 13.1230 12.8243 12.9658 13.2420 13.1520 13.1402 13.0515 13.0814 12.9248 12.8862 13.2421 13.2639 13.1125 13.1664 13.1603 12.8581 12.8041 12.5572 12.5261 12.3246 12.3625 12.1826 12.1661 12.0811 12.0716 12.3405 12.3417 12.4079 12.5529 12.2661 12.4017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0005 0.0014 0.0018 0.0042 0.0072 0.0112 0.0125 0.0165 0.0238 0.0251 0.0299 0.0408 0.0491 0.0565 0.0858 0.0986 0.1067 0.1383 0.1451 0.1689 0.1759 0.1771 0.1837 0.2089 0.2263 0.2926 0.3026 0.3166 0.3849 0.4031 0.4707 0.4492 0.4826 0.5495 0.5615 0.6036 0.6476 0.6557 0.6688 0.6748 0.6762 0.7697 0.7966 0.8223 0.8307 0.8844 0.9003 0.9138 0.9255 0.9883 0.9931 1.0113 1.0253 1.0319 1.1009 1.0975 1.0576 1.1600 1.2033 1.1332 1.1954 1.4791 1.4479 1.5443 1.7127 1.7441 1.8495 1.8662 1.9553 2.0281 2.1441 2.2476 2.2279 2.3030 2.7417 2.7433 2.9215 3.0092 3.0727 3.0769 3.2290 3.1979 3.4099 3.4209 3.5758 3.5823 3.6163 3.6028 4.3451 4.3545 3.7485 4.1427 5.1180 5.0678 5.5769 5.6755 5.7530 6.4032 6.4536 6.9063 7.0959 7.2747 7.5676 7.7051 7.5726 7.6800 7.8810 8.0054 8.0388 8.0947 8.1689 8.0218 8.1419 8.3733 8.3305 8.4877 8.4452 8.5019 8.4336 8.4539 9.0535 9.0824 9.0653 9.1449 9.1452 9.3458 9.3244 9.2669 9.3964 9.3179 9.3530 9.3493 9.3641 9.4871 9.5007 10.2744 10.2778 10.5809 12.2731 14.5172 17.1087</array>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-3785.757549</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-3785.709743</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-3785.708798</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-3785.843695</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
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               </property>
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                        inline="InChI=1S/C16F30N2O/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2(49-48-1)4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:47,46,43,42,39,38,35,34,37,36,41,40,45,44,49,48,19,20,17,18,11,12,9,10,3,4,1,2,7,8,5,6,15,16,13,14,23,24,21,22,28,29,30,25,26,27,32,33,31/E:(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)/CRV:1.3,2.3,47.2,48.2/rA:49FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFON2N2CCCCCCCCCCCCC3C3CC/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s31;s1s2;s3s4;s5s6s34;s7s8s35;s9s10s34;s11s12s35;s13s14s36;s15s16s37;s17s18s38;s19s20s39;s21s22s40;s23s24s41;s31s32s42;s32s33s43;s25s26s27s44;s28s29s30s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
