<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068789</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.8517"
                        y3="-3.7098"
                        z3="0.5599"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.7546"
                        y3="-2.6596"
                        z3="-1.2394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.2728"
                        y3="-2.5084"
                        z3="0.9737"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.9236"
                        y3="1.2343"
                        z3="0.2666"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0694"
                        y3="2.3527"
                        z3="-0.1411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9218"
                        y3="3.5996"
                        z3="-0.5133"/>
                  <atom elementType="C" id="a7" x3="0.9850" y3="2.6753" z3="0.9400"/>
                  <atom elementType="C" id="a8" x3="1.9208" y3="1.5214" z3="1.3294"/>
                  <atom elementType="C" id="a9" x3="2.7055" y3="0.9412" z3="0.1506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8225"
                        y3="4.1105"
                        z3="0.6165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0383"
                        y3="4.7473"
                        z3="-1.0204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5426"
                        y3="0.6131"
                        z3="-0.8927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5433"
                        y3="-0.2666"
                        z3="0.5856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.3124"
                        y3="-0.8937"
                        z3="-0.5776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4267"
                        y3="-0.5422"
                        z3="-0.5050"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.8965"
                        y3="-1.8298"
                        z3="-0.4234"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7762"
                        y3="-0.3247"
                        z3="-0.2267"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.1512"
                        y3="-2.0836"
                        z3="-0.1667"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.7157"
                        y3="-2.8999"
                        z3="-0.0636"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5954"
                        y3="-1.3947"
                        z3="0.1331"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0651"
                        y3="-2.6824"
                        z3="0.2146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.4862"
                        y3="2.0718"
                        z3="-1.0451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.5767"
                        y3="3.3392"
                        z3="-1.3534"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4890"
                        y3="3.0201"
                        z3="1.8554"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6231"
                        y3="3.4998"
                        z3="0.6029"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3555"
                        y3="0.7288"
                        z3="1.8322"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6326"
                        y3="1.8966"
                        z3="2.0761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3706"
                        y3="0.5280"
                        z3="0.7478"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.3544"
                        y3="1.7130"
                        z3="-0.2794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.0234"
                        y3="0.6095"
                        z3="-0.6387"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2412"
                        y3="4.4678"
                        z3="1.4719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4371"
                        y3="4.9470"
                        z3="0.2652"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5053"
                        y3="3.3305"
                        z3="0.9672"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6629"
                        y3="4.3976"
                        z3="-1.7851"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.6587"
                        y3="5.5279"
                        z3="-1.4755"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.5303"
                        y3="5.2206"
                        z3="-0.2139"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.1567"
                        y3="1.3221"
                        z3="-1.4588"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.7781"
                        y3="0.2485"
                        z3="-1.5920"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.2495"
                        y3="0.0411"
                        z3="1.3670"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8902"
                        y3="-1.0243"
                        z3="1.0366"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.9822"
                        y3="-0.1480"
                        z3="-1.0202"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.6033"
                        y3="-1.2297"
                        z3="-1.3428"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.8462"
                        y3="-2.0118"
                        z3="-0.6355"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.2008"
                        y3="0.6741"
                        z3="-0.2844"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.3031"
                        y3="-3.9024"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6460"
                        y3="-1.2258"
                        z3="0.3503"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.2922"
                        y3="-3.4386"
                        z3="-0.9816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 F 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.18580319999984</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/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/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-7264.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=000068789.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000068789</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">21 18 47 18 5 12 28 6 7 22 10 11 23 8 24 25 9 26 27 13 29 30 31 32 33 34 35 36 15 37 38 14 39 40 18 41 42 16 17 19 43 20 44 21 45 21 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3392 1.3589 0.981 1.223 1.4652 1.4536 1.0179 1.5556 1.5442 1.0976 1.5326 1.5346 1.0966 1.5359 1.0967 1.0957 1.5303 1.0957 1.0977 1.5329 1.0962 1.0947 1.0942 1.0958 1.0944 1.0949 1.0961 1.0944 1.5055 1.0956 1.0984 1.529 1.0973 1.0973 1.5127 1.0957 1.096 1.3949 1.395 1.3949 1.0868 1.3948 1.0868 1.3948 1.086 1.395 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">18 5 5 12 4 4 4 6 6 7 5 5 5 10 10 11 5 5 5 8 8 24 7 7 7 9 9 26 8 8 8 13 13 29 6 6 6 31 31 32 6 6 6 34 34 35 4 4 4 15 15 37 9 9 9 14 14 39 13 13 13 18 18 41 12 12 16 15 15 19 15 15 20 2 2 3 16 16 21 17 17 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">47 12 28 28 6 7 22 7 22 22 10 11 23 11 23 23 8 24 25 24 25 25 9 26 27 26 27 27 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 18 41 42 41 42 42 16 17 17 19 43 43 20 44 44 3 14 14 21 45 45 21 46 46 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">111.8697 110.6432 110.1484 108.1691 111.0368 111.2683 109.204 111.9752 106.585 106.5248 114.385 111.2888 108.6759 109.4295 107.0345 105.5618 115.8861 109.9509 109.8432 107.4659 106.7687 106.4742 113.7016 110.2101 108.1051 110.1062 108.7272 105.643 111.1231 109.8009 110.5353 110.0308 107.8434 107.4192 111.8972 110.3502 111.428 107.4157 108.2813 107.2699 111.1397 110.1188 112.2742 107.4562 108.668 106.9812 111.8771 111.9767 110.6846 107.4879 108.5395 106.0209 112.4687 109.4439 109.5967 109.4535 109.1998 106.4996 113.2592 109.6128 109.3559 107.8238 107.8936 108.7908 120.0134 119.9883 119.9983 120.0015 120.6961 119.3022 120.0027 120.7065 119.2906 123.0041 111.4211 125.5656 119.9989 120.0205 119.9806 119.9956 120.0299 119.9745 120.0014 119.9958 120.0029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">47 47 12 12 12 28 28 28 5 5 5 28 28 28 4 4 4 7 7 7 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 11 11 11 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 29 29 29 30 30 30 4 4 37 37 38 38 9 9 9 39 39 39 40 40 40 13 13 41 41 42 42 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">18 18 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 14 6 7 22 6 7 22 15 37 38 15 37 38 10 11 23 10 11 23 10 11 23 8 24 25 8 24 25 8 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 26 27 9 26 27 9 26 27 13 29 30 13 29 30 13 29 30 14 39 40 14 39 40 14 39 40 16 17 16 17 16 17 18 41 42 18 41 42 18 41 42 2 3 2 3 2 3 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 1 20 1 20 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-0.3827 -179.339 76.2116 -158.3425 -41.0338 -164.2396 -38.7937 78.515 179.9435 -59.3102 58.7557 59.2102 179.9565 -61.9776 58.7097 -176.637 -60.8111 -66.3397 58.3136 174.1395 177.5431 -57.8035 58.0223 57.7656 -64.3118 178.8334 -177.313 60.6096 -56.2452 -61.1593 176.7632 59.9085 64.0055 -176.4478 -57.3886 -61.628 57.9186 176.9779 -175.5571 -56.0104 63.0489 48.9455 167.9032 -73.008 176.3404 -64.7019 54.3869 -68.7814 50.1763 169.2651 57.3977 -66.7735 178.2239 -179.2154 56.6134 -58.3893 -65.3054 170.5234 55.5208 -175.9968 62.0405 -56.2947 -51.7695 -173.7322 67.9326 63.5265 -58.4361 -176.7713 178.4938 -59.6225 56.8255 -59.6774 62.2063 178.6544 57.2008 179.0845 -64.4674 -89.97 89.9981 146.7095 -33.3224 32.4505 -147.5815 179.7072 59.253 -59.931 57.8289 -62.6253 178.1908 -58.399 -178.8532 61.9628 176.3566 -2.5673 -62.1787 118.8974 55.1672 -123.7567 179.9716 0.1143 0.0035 -179.8538 -179.9709 -0.1162 -0.0028 179.8519 0.0 -179.9636 179.8593 -0.1043 -0.0014 179.9723 -179.8581 0.1156 179.9922 -0.0042 -0.0442 179.9594 -179.9915 0.005 0.0348 -179.9688</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15931 NPrTT= 79920 LenC2= 13301 LenP2D= 41020.</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= 262 RedAO= T EigKep= 6.83D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 264</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="135">0.00133 0.00247 0.00311 0.00324 0.00331 0.00350 0.00368 0.00373 0.00457 0.00598 0.00623 0.00808 0.01565 0.02132 0.02156 0.02157 0.02158 0.02159 0.02160 0.02166 0.02190 0.02233 0.02242 0.03274 0.03366 0.03520 0.03525 0.03541 0.03685 0.04117 0.04643 0.04748 0.04782 0.04805 0.04816 0.04864 0.04903 0.05013 0.05198 0.05283 0.05416 0.05493 0.05503 0.05606 0.06346 0.06682 0.08284 0.08332 0.08565 0.08709 0.09572 0.09939 0.12080 0.12178 0.12212 0.12454 0.12481 0.13236 0.13361 0.14802 0.15831 0.15970 0.15999 0.16001 0.16003 0.16005 0.16021 0.16033 0.16054 0.16125 0.17199 0.17462 0.18326 0.18698 0.20408 0.21422 0.21883 0.21931 0.22064 0.22109 0.22248 0.22917 0.23356 0.23957 0.24871 0.25008 0.25199 0.26269 0.27802 0.28931 0.29096 0.29190 0.29240 0.29450 0.29706 0.29815 0.30766 0.32386 0.33819 0.33940 0.33977 0.33988 0.34027 0.34044 0.34086 0.34120 0.34122 0.34139 0.34159 0.34173 0.34201 0.34234 0.34288 0.34301 0.34321 0.34349 0.34467 0.34714 0.35169 0.35187 0.35278 0.35391 0.37182 0.38969 0.41143 0.42373 0.43231 0.44874 0.46447 0.46529 0.46738 0.48354 0.51265 0.54367 0.93116</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.21727828D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146067 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000051 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</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">0.000032 0.000006 0.006060 0.001461</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">-6.379081e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">21 18 47 18 5 12 28 6 7 22 10 11 23 8 24 25 9 26 27 13 29 30 31 32 33 34 35 36 15 37 38 14 39 40 18 41 42 16 17 19 43 20 44 21 45 21 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4124 1.4064 0.996 1.2501 1.4879 1.4765 1.0284 1.5656 1.5504 1.1208 1.5449 1.5469 1.1109 1.551 1.108 1.1069 1.546 1.1111 1.109 1.5446 1.1105 1.109 1.1063 1.1058 1.1047 1.1072 1.1055 1.1068 1.5254 1.1088 1.1192 1.5399 1.107 1.1072 1.5162 1.108 1.1079 1.4173 1.4188 1.4136 1.0966 1.4118 1.0946 1.4046 1.0939 1.4058 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">18 5 5 12 4 4 4 6 6 7 5 5 5 10 10 11 5 5 5 8 8 24 7 7 7 9 9 26 8 8 8 13 13 29 6 6 6 31 31 32 6 6 6 34 34 35 4 4 4 15 15 37 9 9 9 14 14 39 13 13 13 18 18 41 12 12 16 15 15 19 15 15 20 2 2 3 16 16 21 17 17 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">47 12 28 28 6 7 22 7 22 22 10 11 23 11 23 23 8 24 25 24 25 25 9 26 27 26 27 27 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 18 41 42 41 42 42 16 17 17 19 43 43 20 44 44 3 14 14 21 45 45 21 46 46 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">109.0318 116.2364 112.2155 111.1969 110.3528 108.7842 110.1863 113.1959 106.219 108.0429 112.6383 111.6574 106.1706 111.7432 107.1941 107.0081 114.9288 107.9775 109.1671 109.5371 108.3941 106.5141 114.0503 110.4344 108.6327 109.0621 108.5482 105.7666 112.6022 108.8607 109.9217 109.6116 109.3636 106.2822 111.5038 110.748 110.0824 107.482 108.4278 108.4938 111.4356 110.6268 111.713 107.8323 107.795 107.2475 112.2128 107.5827 113.0295 109.0071 109.0289 105.7007 112.199 109.867 109.9066 109.3799 109.3723 105.9194 113.1519 111.1056 111.1932 107.7462 107.8146 105.4548 120.5038 120.6081 118.8736 121.1475 119.6806 119.1719 120.9808 118.4083 120.6089 121.6888 110.966 127.3451 118.0293 121.8606 120.1083 118.2135 121.7974 119.9891 118.614 118.6333 122.7519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">47 47 12 12 12 28 28 28 5 5 5 28 28 28 4 4 4 7 7 7 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 11 11 11 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 29 29 29 30 30 30 4 4 37 37 38 38 9 9 9 39 39 39 40 40 40 13 13 41 41 42 42 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">18 18 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">3 14 6 7 22 6 7 22 15 37 38 15 37 38 10 11 23 10 11 23 10 11 23 8 24 25 8 24 25 8 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 26 27 9 26 27 9 26 27 13 29 30 13 29 30 13 29 30 14 39 40 14 39 40 14 39 40 16 17 16 17 16 17 18 41 42 18 41 42 18 41 42 2 3 2 3 2 3 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 1 20 1 20 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-0.1295 179.8179 80.4844 -154.7717 -36.5027 -149.9687 -25.2248 93.0442 -171.7501 -51.8536 64.4521 58.2162 178.1127 -65.5816 68.465 -164.8467 -48.562 -53.7172 72.9711 -170.7442 -172.1146 -45.4263 70.8584 74.3312 -48.2519 -163.6666 -162.6153 74.8017 -40.6131 -45.2812 -167.8643 76.7209 70.4458 -169.9158 -49.9384 -56.1967 63.4418 -176.5809 -173.1365 -53.498 66.4794 53.7315 173.6856 -66.915 -179.0944 -59.1403 60.2591 -62.0423 57.9118 177.3112 70.7766 -52.4486 -168.0196 -167.4827 69.2922 -46.2788 -51.6428 -174.868 69.561 177.2557 55.4926 -60.5438 -58.7775 179.4594 63.423 56.005 -65.7581 178.2055 -179.8892 -57.983 58.1865 -58.5528 63.3534 179.5228 57.596 179.5022 -64.3284 -144.4018 37.004 96.5348 -82.0594 -18.3987 163.0071 179.7033 58.3454 -58.7851 57.5198 -63.8381 179.0313 -58.068 -179.4259 63.4436 179.337 -0.7192 -57.4302 122.5135 55.9433 -124.113 -177.903 2.0953 0.7153 -179.2864 178.1232 -2.3893 -0.4936 178.9938 -0.4343 -179.9525 179.5674 0.0492 0.003 -179.9474 -179.4732 0.5763 -179.7406 -0.0789 -0.2136 179.448 179.953 0.2914 -0.0956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.8517"
                                 y3="-3.7098"
                                 z3="0.5599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.7546"
                                 y3="-2.6596"
                                 z3="-1.2394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.2728"
                                 y3="-2.5084"
                                 z3="0.9737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.9236"
                                 y3="1.2343"
                                 z3="0.2666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0694"
                                 y3="2.3527"
                                 z3="-0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9218"
                                 y3="3.5996"
                                 z3="-0.5133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.9850" y3="2.6753" z3="0.9400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9208" y3="1.5214" z3="1.3294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.7055" y3="0.9412" z3="0.1506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8225"
                                 y3="4.1105"
                                 z3="0.6165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0383"
                                 y3="4.7473"
                                 z3="-1.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5426"
                                 y3="0.6131"
                                 z3="-0.8927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.5433"
                                 y3="-0.2666"
                                 z3="0.5856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.3124"
                                 y3="-0.8937"
                                 z3="-0.5776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4267"
                                 y3="-0.5422"
                                 z3="-0.5050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.8965"
                                 y3="-1.8298"
                                 z3="-0.4234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7762"
                                 y3="-0.3247"
                                 z3="-0.2267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.1512"
                                 y3="-2.0836"
                                 z3="-0.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.7157"
                                 y3="-2.8999"
                                 z3="-0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.5954"
                                 y3="-1.3947"
                                 z3="0.1331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0651"
                                 y3="-2.6824"
                                 z3="0.2146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.4862"
                                 y3="2.0718"
                                 z3="-1.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.5767"
                                 y3="3.3392"
                                 z3="-1.3534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.4890"
                                 y3="3.0201"
                                 z3="1.8554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6231"
                                 y3="3.4998"
                                 z3="0.6029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3555"
                                 y3="0.7288"
                                 z3="1.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6326"
                                 y3="1.8966"
                                 z3="2.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.3706"
                                 y3="0.5280"
                                 z3="0.7478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.3544"
                                 y3="1.7130"
                                 z3="-0.2794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.0234"
                                 y3="0.6095"
                                 z3="-0.6387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.2412"
                                 y3="4.4678"
                                 z3="1.4719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.4371"
                                 y3="4.9470"
                                 z3="0.2652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.5053"
                                 y3="3.3305"
                                 z3="0.9672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6629"
                                 y3="4.3976"
                                 z3="-1.7851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.6587"
                                 y3="5.5279"
                                 z3="-1.4755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.5303"
                                 y3="5.2206"
                                 z3="-0.2139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.1567"
                                 y3="1.3221"
                                 z3="-1.4588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.7781"
                                 y3="0.2485"
                                 z3="-1.5920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.2495"
                                 y3="0.0411"
                                 z3="1.3670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8902"
                                 y3="-1.0243"
                                 z3="1.0366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.9822"
                                 y3="-0.1480"
                                 z3="-1.0202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.6033"
                                 y3="-1.2297"
                                 z3="-1.3428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.8462"
                                 y3="-2.0118"
                                 z3="-0.6355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.2008"
                                 y3="0.6741"
                                 z3="-0.2844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.3031"
                                 y3="-3.9024"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.6460"
                                 y3="-1.2258"
                                 z3="0.3503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.2922"
                                 y3="-3.4386"
                                 z3="-0.9816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.18580319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 10.808978 0.000000 10.203925 2.269979 0.000000 6.321402 7.875840 7.273456 0.000000 7.753432 7.761984 7.308363 1.465161 0.000000 8.367987 9.180366 8.825639 2.490560 1.555596 0.000000 8.659160 7.480643 6.727341 2.484492 1.544217 2.569494 0.000000 8.592109 6.227160 5.253733 3.050013 2.610426 3.974271 1.535851 0.000000 8.883164 4.918828 4.378157 3.642764 3.126898 4.545895 2.567173 1.530345 0.000000 8.386677 10.329137 9.709825 3.033641 2.595607 1.532556 3.169623 4.606947 5.546558 0.000000 9.858433 9.405733 9.210288 3.844645 2.551126 1.534581 3.030428 4.445904 4.835915 2.503662 0.000000 5.634506 8.004992 7.725082 1.453625 2.400298 3.073844 3.741687 4.214010 4.386625 3.819402 4.401231 0.000000 9.073715 3.734558 2.857877 4.723098 4.521109 6.007679 3.914751 2.526398 1.532943 6.924722 6.367597 5.368950 0.000000 9.654276 2.374094 2.436423 5.714609 5.470815 6.898603 5.110035 3.897321 2.545439 8.006553 7.137615 6.053987 1.528988 0.000000 4.128962 8.482712 8.082994 2.451658 3.750964 4.406733 4.907141 5.150167 5.382357 4.823944 5.826569 1.505544 6.075053 6.748651 0.000000 3.637923 7.739106 7.335615 3.288061 4.572887 5.516929 5.518861 5.373512 5.402437 6.031089 6.860580 2.512618 5.749182 6.280963 1.394878 0.000000 3.637903 9.864759 9.385835 3.288032 4.573419 4.861056 5.747192 6.187515 6.614930 4.919241 6.350357 2.512368 7.364665 8.116178 1.394958 2.416048 0.000000 10.160240 1.358879 1.223010 6.935373 6.850991 8.324676 6.420992 5.066540 3.902761 9.360169 8.620958 7.253015 2.540234 1.512708 7.740473 7.056939 9.099220 0.000000 2.367950 8.554895 8.065073 4.517993 5.882067 6.757500 6.766480 6.556331 6.647506 7.099722 8.158652 3.795358 6.821350 7.326884 2.416010 1.394869 2.789788 7.909810 0.000000 2.368024 10.516950 9.966359 4.517917 5.882420 6.233474 6.953909 7.238483 7.665499 6.183031 7.734461 3.795144 8.228961 8.950139 2.416027 2.789815 1.394792 9.775514 2.416111 0.000000 1.339225 9.926789 9.370319 5.021182 6.437730 7.062131 7.398288 7.399035 7.679557 7.164794 8.540538 4.295281 7.991338 8.602879 2.789737 2.415946 2.415980 9.243600 1.394841 1.395002 0.000000 8.030946 7.083780 6.925700 2.099881 1.097639 2.144632 2.133925 2.828298 2.762833 3.499615 2.726538 2.503410 4.180091 4.863389 3.950910 4.613703 4.957927 6.308816 5.994440 6.263181 6.701014 0.000000 8.004670 9.473466 9.301907 2.735241 2.171361 1.096572 3.501821 4.768052 5.133192 2.129748 2.111944 2.764964 6.555602 7.293888 4.062948 5.261723 4.419436 8.722365 6.472038 5.807929 6.701524 2.440678 0.000000 8.688668 8.340463 7.363861 2.776474 2.177899 2.817253 1.096750 2.138417 3.484400 2.840225 3.395805 4.180084 4.662997 5.987964 5.173275 5.865583 5.806441 7.202274 6.999933 6.950388 7.480011 3.051587 3.829535 0.000000 9.690367 7.642092 7.039621 3.425094 2.175760 2.780715 1.095723 2.128496 2.814711 3.499328 2.636590 4.537787 4.227675 5.284767 5.828043 6.468811 6.668394 6.649371 7.760513 7.927584 8.409875 2.459193 3.753881 1.756431 0.000000 7.736230 6.345712 5.153807 2.810859 2.925971 4.350742 2.173052 1.095713 2.166885 4.797239 5.121362 3.979629 2.707638 4.145226 4.624174 4.712714 5.628790 5.129574 5.773750 6.542890 6.605741 3.292140 5.055693 2.449779 3.043227 0.000000 9.473401 6.441924 5.252615 4.044687 3.524884 4.715820 2.147483 1.097723 2.150733 5.184564 4.984828 5.281424 2.780360 4.201146 6.181128 6.375445 7.163084 5.216847 7.495935 8.176300 8.324158 3.792047 5.617897 2.430223 2.399929 1.747635 0.000000 6.170455 7.185251 6.412388 1.017950 2.051925 3.365846 2.546662 2.564296 3.160660 3.867759 4.586878 2.017936 3.997038 5.070346 2.634840 3.042910 3.643468 6.176329 4.231827 4.682261 4.923444 2.516330 3.711141 2.859415 3.581540 2.048332 3.557620 0.000000 9.871741 5.079586 4.803201 4.339188 3.485793 4.679728 2.833199 2.163367 1.096196 5.775027 4.611558 5.056335 2.168577 2.793129 6.209504 6.335939 7.416229 4.201829 7.627026 8.545600 8.637856 2.990252 5.302240 3.804786 2.639793 3.069708 2.470442 4.041657 0.000000 8.207313 4.996970 4.783277 3.145592 2.768784 4.198884 2.799660 2.171522 1.094660 5.350091 4.638716 3.575036 2.139289 2.739136 4.598661 4.621921 5.888789 4.154360 5.925006 6.958520 6.973848 2.160200 4.574142 3.792876 3.171064 2.562356 3.065598 2.767718 1.765891 0.000000 8.985577 10.348536 9.557603 3.465421 2.906636 2.190161 2.907222 4.324329 5.455198 1.094204 2.781483 4.532206 6.789073 7.986777 5.514857 6.609186 5.681507 9.298851 7.669088 6.885634 7.789774 3.880724 3.060820 2.288340 3.145854 4.566485 4.688545 4.099304 5.636977 5.477109 0.000000 8.992070 11.279545 10.748373 4.009342 3.535743 2.172023 4.162541 5.644338 6.519655 1.095845 2.728899 4.574227 7.940369 8.965480 5.542981 6.833113 5.461316 10.353655 7.858726 6.700214 7.801326 4.304572 2.438273 3.847563 4.323616 5.884940 6.187581 4.902131 6.655585 6.287050 1.765201 0.000000 7.432181 10.439173 9.725823 2.717843 2.849216 2.184438 3.551369 4.795247 5.790339 1.094352 3.470442 3.430784 7.047717 8.167699 4.143834 5.378950 4.049824 9.445645 6.318600 5.233713 6.257344 3.818737 2.499512 3.138643 4.147899 4.735277 5.448279 3.529743 6.205353 5.521945 1.773731 1.763669 0.000000 10.081655 8.719362 8.749571 4.090589 2.724081 2.183015 3.239789 4.422098 4.457112 3.468043 1.094869 4.470240 5.972578 6.540242 5.965393 6.869153 6.665909 8.047982 8.223868 8.054809 8.745238 2.447073 2.514435 3.896279 2.725908 5.198524 5.004357 4.738935 4.088812 4.185080 3.773403 3.757069 4.330283 0.000000 10.346942 10.402947 10.284133 4.641130 3.494251 2.171035 4.083346 5.529315 5.916068 2.782071 1.096060 5.027544 7.448568 8.170374 6.396390 7.534906 6.747684 9.664514 8.789341 8.124506 9.048150 3.666152 2.376561 4.324485 3.693176 6.166785 6.052508 5.479513 5.664723 5.664323 3.185951 2.555423 3.768989 1.766368 0.000000 10.455464 9.510127 9.145444 4.270280 2.930834 2.196788 2.831394 4.242564 4.814314 2.730852 1.094423 5.097719 6.310843 7.198696 6.483707 7.459316 7.021144 8.643280 8.746521 8.375882 9.151979 3.256959 3.045911 3.020912 2.196025 5.004373 4.551125 4.874114 4.503675 4.865393 2.558680 3.018254 3.765945 1.778646 1.760622 0.000000 6.054601 8.859500 8.705588 2.122557 2.674938 2.757890 4.177998 4.943661 5.135781 3.491953 4.051149 1.095568 6.260474 6.894602 2.111457 3.327797 2.617785 8.165398 4.481556 3.982764 4.741126 2.778150 2.101476 4.568025 4.824922 4.849560 5.980214 2.947852 5.649426 4.318981 4.395745 4.023767 3.168701 4.185130 4.464643 4.895717 0.000000 6.073963 7.159437 7.127181 2.108878 2.652362 3.523367 3.925418 4.175993 3.956255 4.569824 4.594914 1.098369 4.866392 5.314774 2.127124 2.633586 3.343831 6.528918 4.000340 4.499762 4.760079 2.285165 3.201112 4.601291 4.599380 4.063014 5.272956 2.391410 4.576596 2.981192 5.234925 5.317648 4.362505 4.396453 5.282035 5.322861 1.752398 0.000000 9.876867 4.043813 2.775208 5.421768 5.125501 6.552923 4.216432 2.759628 2.161885 7.347956 6.799502 6.243545 1.097262 2.158536 6.958180 6.669266 8.190577 2.771218 7.694810 9.045236 8.824854 4.909623 7.226524 4.822275 4.409584 3.010744 2.561263 4.686769 2.511391 3.049825 7.053684 8.366148 7.523783 6.463631 7.891464 6.569544 7.117971 5.837419 0.000000 8.208299 4.007389 2.807720 4.498805 4.642234 6.189829 4.162470 2.739718 2.163862 6.982277 6.791077 5.104213 1.097292 2.155308 5.556832 5.068819 6.821016 2.771672 6.012855 7.549021 7.197304 4.438302 6.686212 4.774240 4.718169 2.462040 3.111041 3.622963 3.072483 2.495451 6.886299 8.039379 6.934012 6.505371 7.863629 6.792029 6.099493 4.688921 1.758391 0.000000 10.577747 2.636813 3.103478 6.200410 5.704821 7.011324 5.271718 4.204722 2.782174 8.192530 7.012088 6.570277 2.159420 1.095717 7.437246 7.106415 8.796047 2.122162 8.230778 9.727013 9.476368 5.014195 7.435775 6.204416 5.217706 4.696586 4.391820 5.677611 2.581054 3.077961 8.139219 9.091606 8.491901 6.316954 8.015166 7.020783 7.301880 5.802174 2.504263 3.061828 0.000000 9.014332 2.585227 3.128654 5.399471 5.269383 6.669838 5.226442 4.188080 2.783720 7.861037 7.006406 5.484413 2.156360 1.096015 6.126619 5.608317 7.518093 2.123288 6.660006 8.332118 7.958655 4.550257 6.907051 6.163453 5.484078 4.355336 4.733380 4.822033 3.138830 2.524777 7.990821 8.787703 7.965332 6.364596 7.990457 7.233541 6.301011 4.630750 3.061948 2.492438 1.781996 0.000000 4.511786 6.659947 6.346519 3.370006 4.460573 5.613240 5.272988 4.899043 4.685375 6.324810 6.818085 2.727861 4.878987 5.278698 2.162113 1.086849 3.405631 6.016123 2.147282 3.876604 3.396129 4.314957 5.448138 5.771253 6.165129 4.295104 5.893252 2.930921 5.625476 3.886622 6.825128 7.194937 5.819057 6.684263 7.588665 7.374287 3.675612 2.455298 5.847270 4.210910 6.131231 4.572746 0.000000 4.511662 10.542086 10.072746 3.370084 4.461692 4.400317 5.691790 6.387195 6.925139 4.275135 5.870184 2.727595 7.849389 8.661324 2.162286 3.405677 1.086838 9.750829 3.876564 2.147079 3.396102 4.949768 3.889913 5.663628 6.533735 5.946046 7.332245 3.969536 7.626296 6.234610 5.122107 4.655145 3.390823 6.306515 6.125730 6.561931 2.444885 3.688608 8.633388 7.410255 9.249040 8.102385 4.311690 0.000000 2.616347 8.246738 7.764304 5.325360 6.643476 7.645396 7.413515 7.001760 6.969149 8.050893 8.999393 4.665414 6.909534 7.290503 3.400272 2.154245 3.875774 7.674804 1.085986 3.400111 2.153797 6.675683 7.402820 7.691366 8.400618 6.179654 7.892860 4.890941 7.976116 6.283673 8.564613 8.854369 7.300003 8.993102 9.685736 9.555276 5.426480 4.700210 7.768836 6.027198 8.259125 6.620696 2.470131 4.962544 0.000000 2.616314 11.599854 11.011534 5.325426 6.644216 6.807963 7.715989 8.109390 8.630372 6.570092 8.306807 4.665243 9.242222 10.007048 3.400403 3.875845 2.154312 10.843553 3.400086 1.086031 2.153913 7.101069 6.348309 7.611256 8.673806 7.418726 9.014598 5.573479 9.488955 7.947713 7.285419 6.957567 5.568162 8.716925 8.591808 8.945450 4.684000 5.444496 10.027943 8.566115 10.770263 9.402986 4.962628 2.470034 4.296680 0.000000 11.253279 0.980977 2.393250 8.686873 8.643816 10.089468 8.320979 7.003675 5.773122 11.197821 10.348222 8.820899 4.480419 3.249514 9.199755 8.363889 10.565932 1.949864 9.070567 11.133729 10.453535 8.004885 10.392131 9.134577 8.511905 7.046680 7.155876 7.944661 5.971829 5.892991 11.192986 12.168545 11.270073 9.681976 11.355927 10.429314 9.709578 7.997277 4.668710 4.634175 3.541982 3.498555 7.287818 11.291742 8.663660 12.214379 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2508780 0.1426217 0.0964818</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4831</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.9927 -128.2513 -134.1669</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4595 -4.4566 4.5565</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4776 2.2190 -3.6966 -8.4595 -4.4566 4.5565</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.8553 -76.9493 8.5417 56.0575 9.4360 -47.2413 -22.7416 -6.3200 -22.2113 31.8180</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7703.7521 -4844.2001 -595.6468 -449.5111 -244.3882 -252.4663 79.1704 12.4608 -7.7148 -2147.9472 -1634.8262 -947.3849 178.8110 -58.3719 72.6602</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-6.236894"
                                 y3="-2.994692"
                                 z3="0.649196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.122357"
                                 y3="-1.363068"
                                 z3="-1.074576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.130969"
                                 y3="-2.078756"
                                 z3="0.898453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.151909"
                                 y3="0.971514"
                                 z3="0.19862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.123215"
                                 y3="1.985149"
                                 z3="-0.159548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.80695"
                                 y3="3.300076"
                                 z3="-0.66403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.803858"
                                 y3="2.2091"
                                 z3="1.062854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.812632"
                                 y3="1.063267"
                                 z3="1.336898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.950176"
                                 y3="0.962658"
                                 z3="0.294793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.561947"
                                 y3="4.046195"
                                 z3="0.45853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="0.198812"
                                 y3="4.224095"
                                 z3="-1.390431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.737149"
                                 y3="0.210845"
                                 z3="-0.92339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.971812"
                                 y3="-0.144399"
                                 z3="0.636179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.101859"
                                 y3="-0.23467"
                                 z3="-0.405956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.914871"
                                 y3="-0.65258"
                                 z3="-0.482592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.137811"
                                 y3="-1.921238"
                                 z3="-1.073749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.822241"
                                 y3="-0.187494"
                                 z3="0.504062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
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                                 y3="-1.31065"
                                 z3="-0.087818">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.249577"
                                 y3="-2.713536"
                                 z3="-0.707087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.937023"
                                 y3="-0.963262"
                                 z3="0.889598">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.125014"
                                 y3="-2.210781"
                                 z3="0.26947">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.506297"
                                 y3="1.613774"
                                 z3="-1.009235">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.562377"
                                 y3="2.987115"
                                 z3="-1.416062">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.163639"
                                 y3="2.360267"
                                 z3="1.954457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.372182"
                                 y3="3.148237"
                                 z3="0.920719">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="1.284931"
                                 y3="0.087112"
                                 z3="1.393451">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.263881"
                                 y3="1.220284"
                                 z3="2.337648">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.834191"
                                 y3="0.343161"
                                 z3="0.948235">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.468952"
                                 y3="1.942692"
                                 z3="0.23387">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.524917"
                                 y3="0.772874"
                                 z3="-0.711667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.862414"
                                 y3="4.496913"
                                 z3="1.187581">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.177893"
                                 y3="4.863667"
                                 z3="0.040058">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.22638"
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                                 z3="0.997962">
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                           </atom>
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                                 id="a34"
                                 x3="0.725251"
                                 y3="3.688783"
                                 z3="-2.204171">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-0.321445"
                                 y3="5.091397"
                                 z3="-1.836911">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.964075"
                                 y3="4.621902"
                                 z3="-0.696823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.08892"
                                 y3="0.94366"
                                 z3="-1.677489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.99028"
                                 y3="-0.433298"
                                 z3="-1.452424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.408383"
                                 y3="0.041987"
                                 z3="1.636196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.458164"
                                 y3="-1.122675"
                                 z3="0.706597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.642871"
                                 y3="0.728442"
                                 z3="-0.492282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.698502"
                                 y3="-0.438413"
                                 z3="-1.417504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.43828"
                                 y3="-2.298767"
                                 z3="-1.829188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.633507"
                                 y3="0.785942"
                                 z3="0.967622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.432432"
                                 y3="-3.694519"
                                 z3="-1.155205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.645496"
                                 y3="-0.617348"
                                 z3="1.648207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.776493"
                                 y3="-2.075264"
                                 z3="-0.83622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.18580319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 13.568462 0.000000 12.404237 2.321185 0.000000 6.464587 8.691074 7.926804 0.000000 7.926535 8.034062 7.533227 1.487935 0.000000 8.416232 9.208005 8.916720 2.507062 1.565575 0.000000 8.764859 7.566533 6.840384 2.470534 1.550447 2.601357 0.000000 9.040733 6.316287 5.358412 3.176885 2.614713 3.983621 1.551019 0.000000 10.009419 4.969031 4.442077 4.103221 3.270726 4.527566 2.598118 1.545998 0.000000 8.453732 10.345418 9.843247 3.112772 2.588412 1.544945 3.055676 4.588810 5.467565 0.000000 9.883789 8.902338 8.952955 3.863782 2.575200 1.546941 3.231856 4.475888 4.587696 2.559410 0.000000 5.744232 8.999494 8.394561 1.476493 2.517219 3.236648 3.794062 4.293771 4.901041 4.080480 4.480207 0.000000 10.599151 3.786525 2.910753 5.262056 4.683739 6.032538 3.969502 2.571288 1.544623 6.943711 6.117713 5.928801 0.000000 11.717439 2.408889 2.482176 6.397656 5.682404 6.890214 5.157735 3.942232 2.560153 7.967399 6.699974 6.873009 1.539870 0.000000 4.219274 10.079741 9.261127 2.491940 3.854259 4.483273 4.940299 5.348267 6.132870 4.979418 5.856718 1.525396 6.995448 8.027981 0.000000 3.704748 10.275339 9.477588 3.732392 5.018308 5.732618 6.096025 6.263017 6.874107 6.359362 6.999890 2.555433 7.525141 8.436979 1.417273 0.000000 3.705668 11.120175 10.138975 2.926990 4.340915 4.756003 5.239914 5.831793 6.872574 4.799492 6.262594 2.558105 7.795291 8.970502 1.418842 2.442090 0.000000 12.494463 1.406395 1.250121 7.628518 7.061529 8.342401 6.480054 5.121769 3.920748 9.382495 8.210338 8.048173 2.550669 1.516186 9.068999 9.331753 10.024561 0.000000 2.422391 11.457735 10.523139 4.898516 6.277285 6.929435 7.273393 7.429166 8.145834 7.367224 8.269574 3.861488 8.717572 9.679092 2.465640 1.413578 2.833794 10.483938 0.000000 2.423668 12.224830 11.124067 4.306728 5.741653 6.135741 6.561373 7.061498 8.140693 6.055710 7.647484 3.860654 8.949978 10.148323 2.463438 2.830126 1.411805 11.107170 2.466869 0.000000 1.412439 12.350027 11.274316 5.090932 6.542773 7.063048 7.437495 7.745304 8.676408 7.202843 8.515047 4.331838 9.335772 10.437918 2.806835 2.415999 2.417839 11.288236 1.404569 1.405775 0.000000 8.334205 7.255212 6.993639 2.149664 1.120791 2.165040 2.176352 2.741151 2.845520 3.514063 2.655868 2.647382 4.219994 4.989978 4.137403 5.077401 4.926548 6.397884 6.437022 6.314778 6.926325 0.000000 7.867554 9.719326 9.497768 2.615019 2.157301 1.110931 3.514171 4.761372 5.233410 2.153078 2.152339 2.825057 6.681715 7.470760 3.993492 5.166343 4.344191 8.903850 6.342012 5.684169 6.523153 2.516145 0.000000 8.446663 8.453521 7.511931 2.596587 2.166107 2.946482 1.108011 2.186954 3.531655 2.838626 3.829278 4.063867 4.744828 6.057332 4.949109 6.196845 4.947926 7.289983 7.232135 6.180334 7.190515 3.075409 3.838290 0.000000 9.783013 7.576119 7.068805 3.410364 2.180817 2.698722 1.106875 2.171244 2.767418 3.103073 2.806365 4.657999 4.204817 5.207170 5.898670 7.072307 6.187304 6.592102 8.283376 7.530702 8.447293 2.613246 3.754750 1.774849 0.000000 8.162676 6.501517 5.331050 2.854466 2.827937 4.351129 2.200808 1.111101 2.178686 4.965192 5.103360 3.809990 2.801140 4.232062 4.658864 5.448045 5.191303 5.247979 6.548792 6.330077 6.901524 2.951248 4.940702 2.596008 3.098640 0.000000 9.637431 6.474702 5.282927 4.037938 3.538253 4.771332 2.175896 1.108954 2.170398 5.114081 5.214016 5.259427 2.770268 4.206943 6.187151 7.119345 6.510357 5.212535 8.195761 7.662751 8.405078 3.800732 5.643782 2.420210 2.553393 1.770291 0.000000 6.357663 8.385084 7.374389 1.028444 2.104471 3.368010 2.485573 2.770431 3.890013 3.805510 4.647377 2.082264 4.840739 6.115914 2.714405 3.810851 3.067136 7.224372 4.873228 4.306206 5.039296 2.691293 3.620863 2.465130 3.568934 2.180471 3.506831 0.000000 10.897417 5.097788 4.868269 4.721947 3.613897 4.575156 2.803733 2.175650 1.110543 5.457577 4.305458 5.607320 2.184187 2.795831 6.928344 7.764608 7.600802 4.210021 9.063198 8.918238 9.545096 3.229678 5.396977 3.749652 2.514268 3.091562 2.529813 4.646059 0.000000 9.634098 5.082362 4.871128 3.793037 2.964297 4.182147 2.858971 2.188217 1.108974 5.365301 4.216920 4.304174 2.179812 2.783744 5.628116 6.281388 6.533507 4.203142 7.618980 7.826798 8.269599 2.206918 4.701596 3.899189 3.104163 2.537588 3.092998 3.771411 1.775870 0.000000 9.235748 10.159395 9.603667 3.672913 2.944508 2.205438 2.833038 4.355237 5.274834 1.106349 2.801210 4.857133 6.724252 7.778161 5.789588 7.175215 5.583139 9.172291 8.188603 6.819439 8.000366 3.874514 3.090048 2.491213 2.623655 4.909156 4.672545 4.160738 5.118041 5.380485 0.000000 8.865683 11.247635 10.861458 4.028230 3.542232 2.195460 4.121126 5.661195 6.448244 1.105789 2.846767 4.771922 7.953299 8.898695 5.589747 6.942402 5.332298 10.345055 7.890761 6.502893 7.667201 4.343696 2.453690 3.926157 4.039963 6.052958 6.187287 4.802635 6.360544 6.278225 1.783761 0.000000 7.512112 10.671721 9.965020 2.727582 2.760376 2.186153 3.237740 4.652648 5.742787 1.104695 3.514832 3.710905 7.123429 8.276923 4.320684 5.734494 3.910028 9.621225 6.613556 5.093500 6.311063 3.808263 2.529513 2.757190 3.604913 4.808030 5.146174 3.311786 5.915631 5.668103 1.793612 1.793901 0.000000 10.063896 8.229225 8.491912 4.084199 2.793340 2.206982 3.587352 4.540364 4.315886 3.528313 1.107190 4.449705 5.770705 6.146687 5.921297 6.904596 6.560468 7.654665 8.244991 7.954513 8.668873 2.404470 2.519265 4.401654 3.236611 5.121344 5.393421 4.854145 4.064575 3.737499 3.831154 3.852942 4.368309 0.000000 10.322698 9.881875 10.026313 4.669741 3.535762 2.195494 4.240586 5.554563 5.682793 2.810754 1.105542 5.163190 7.208452 7.734781 6.446185 7.595484 6.752956 9.249778 8.810432 8.086798 8.990713 3.669341 2.478917 4.697749 3.774754 6.169160 6.252708 5.528625 5.345052 5.293164 3.129474 2.649768 3.834808 1.788233 0.000000 10.567792 8.595755 8.610488 4.313297 2.902297 2.210165 2.990609 4.185684 4.279949 2.836735 1.106784 5.177390 5.791459 6.386874 6.550746 7.731767 6.890662 7.884551 8.999496 8.278511 9.203058 3.058757 3.093993 3.575609 2.225912 5.003649 4.740096 4.924186 3.784014 4.153488 2.627292 3.236265 3.830781 1.788812 1.781232 0.000000 6.174930 9.514837 9.128913 2.097273 2.693110 2.867620 4.180788 4.931830 5.411354 3.803420 4.009660 1.108795 6.577948 7.396794 2.158230 3.110034 3.007171 8.661504 4.357201 4.282286 4.791557 2.762385 2.126335 4.502426 4.856962 4.641898 5.928299 2.971426 5.961653 4.716935 4.726368 4.280694 3.599494 3.966441 4.511442 4.879749 0.000000 6.205200 8.174480 7.677652 2.173837 2.876146 3.820112 4.065442 4.228043 4.530856 4.903510 4.807192 1.119201 5.391482 6.184554 2.166266 2.639934 3.450835 7.294571 4.046978 4.619817 4.818754 2.574231 3.468117 4.554380 4.903104 3.680545 5.261990 2.527928 5.326694 3.789483 5.594011 5.629899 4.672076 4.527662 5.578299 5.472246 1.775859 0.000000 11.113843 4.085110 2.830039 5.817859 5.247472 6.565506 4.244726 2.805443 2.184804 7.284601 6.661155 6.659396 1.106964 2.174358 7.655176 8.254883 8.311291 2.781542 9.383185 9.428921 9.890832 4.969416 7.323935 4.847016 4.402182 3.133195 2.545448 5.296090 2.541993 3.097434 6.915846 8.317168 7.440105 6.450814 7.741465 6.187233 7.349046 6.237871 0.000000 9.874305 4.081258 2.845133 5.088855 4.820276 6.295279 4.274692 2.807739 2.185463 7.209735 6.603700 5.605926 1.107166 2.174409 6.500057 6.878534 7.343016 2.785737 7.996163 8.398695 8.662910 4.375586 6.826557 4.953982 4.757926 2.580368 3.094527 4.542178 3.101623 2.544706 7.104823 8.248983 7.237624 6.252321 7.705165 6.417962 6.381517 4.992522 1.767345 0.000000 12.501741 2.627234 3.170606 6.834139 5.910819 6.945717 5.294039 4.257786 2.815129 7.988801 6.531772 7.410699 2.197206 1.108031 8.668464 9.190173 9.561380 2.133231 10.476349 10.803038 11.187790 5.237886 7.607271 6.218631 5.107912 4.791548 4.434861 6.646493 2.593766 3.125978 7.703379 8.862721 8.426533 5.989755 7.511089 6.090320 7.825064 6.802221 2.554526 3.104334 0.000000 11.418787 2.616803 3.179047 6.231136 5.541216 6.697315 5.322571 4.262631 2.819859 7.926187 6.479732 6.487163 2.198212 1.107898 7.673550 7.982778 8.738332 2.134028 9.260076 9.921771 10.123667 4.685375 7.136726 6.306165 5.421785 4.453101 4.772821 6.067806 3.147776 2.586483 7.878306 8.804621 8.253674 5.782674 7.480279 6.330254 6.931581 5.688892 3.104841 2.553127 1.763354 0.000000 4.588699 9.635910 8.995580 4.057277 5.147734 5.946922 6.260690 6.276754 6.647079 6.801482 7.049432 2.758660 7.197820 7.946055 2.179540 1.096613 3.437569 8.790923 2.170701 3.926714 3.410373 4.964961 5.373865 6.541602 7.193849 5.471757 7.201150 4.155354 7.559205 5.942825 7.600363 7.406912 6.318251 6.782279 7.687365 7.794481 3.264720 2.391366 8.022768 6.525447 8.732487 7.386749 0.000000 4.601327 11.156945 10.176260 2.604637 3.876953 4.119780 4.660972 5.465685 6.620333 3.896125 5.662860 2.739131 7.669176 8.901404 2.165387 3.426621 1.094570 10.033534 3.928172 2.182878 3.419409 4.661679 3.849246 4.227371 5.535302 4.986053 6.069993 2.834185 7.233353 6.383289 4.636664 4.427983 2.922934 6.122544 6.113273 6.214719 3.067122 3.785475 8.103854 7.348657 9.390731 8.752728 4.331991 0.000000 2.646073 11.787930 10.881803 5.862298 7.198563 7.893651 8.197026 8.236986 8.848429 8.412044 9.176502 4.750805 9.297511 10.170281 3.465371 2.197089 3.927432 10.872432 1.093879 3.448999 2.170448 7.251918 7.276640 8.213056 9.210120 7.313318 9.010877 5.802986 9.805077 8.280038 9.237599 8.930517 7.687370 9.067258 9.724055 9.924477 5.222789 4.751032 9.995669 8.505421 11.023329 9.697679 2.525671 5.021872 0.000000 2.645664 13.076226 11.890457 4.981778 6.366832 6.641098 7.065806 7.651474 8.843852 6.311841 8.174890 4.751230 9.681967 10.948591 3.463792 3.923985 2.195017 11.914657 3.448188 1.094110 2.170448 7.062893 6.249300 6.534985 7.997292 6.970795 8.149261 4.955925 9.572216 8.617272 7.017529 6.682210 5.275869 8.600582 8.548762 8.754161 5.113339 5.596322 10.075482 9.166167 11.568063 10.790222 5.020525 2.545686 4.335853 0.000000 14.121856 0.995957 2.390993 9.490527 8.907875 10.129137 8.401184 7.080992 5.813906 11.240779 9.869667 9.784849 4.513513 3.275146 10.791401 10.917975 11.827538 1.970635 12.043688 12.878218 12.949509 8.154427 10.638533 9.242151 8.449082 7.196366 7.164005 9.120139 5.986984 5.975488 11.041739 12.165790 11.525200 9.209536 10.859973 9.554083 10.351232 8.940474 4.683990 4.683553 3.539972 3.534289 10.265356 11.900775 12.319966 13.727624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3269125 0.0998561 0.0815854</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= 247 247 247 247 247 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15931 NPrTT= 79920 LenC2= 12894 LenP2D= 39597.</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= 262 RedAO= T EigKep= 7.00D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 244 244 244 244 244 MxSgAt= 47 MxSgA2= 47.</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">-966.680212147633</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.861741840907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181529693274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.048978558041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187236717135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.643582592258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.405395965783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.028965986114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.385383393856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.194562769454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165596783340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.194711998259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149228805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195139933110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427934851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195203049598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063116488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195259895915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056846317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195259296870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000599045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195260510917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001214047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195260593834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195260669978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195260674322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195260674497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.195260674532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-967.195260675</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">9.635888940473e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.523654609212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.959754176066e+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">Keep J ints in memory in canonical form, NReq=602845667.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228244 IEndB=      228244 NGot=  4160749568 MDV=  3566999494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3566999494 LenY=  3566930409</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">7.82247425e-01 6.57051602e-01 -9.13396281e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030136199 -0.039383129 0.013043277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007996974 -0.003199395 -0.030364822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006581896 -0.016831162 0.041179058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002711996 0.008143832 0.005520419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003891472 0.016143493 0.010950611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003955157 0.006207235 0.002993722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001136063 -0.000509460 0.005167174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426269 0.002775973 -0.005147494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001876806 -0.008581222 0.005238592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003858131 -0.003443652 0.000651950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000795211 0.000873961 -0.003514108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012386626 -0.011668852 -0.007758079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003595261 0.000582009 0.000471124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653956 -0.000335505 0.004791154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010863935 0.014406560 -0.005593248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001810599 -0.004469176 0.000602033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006340170 0.000586286 0.001815662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018593933 0.023794521 -0.011628213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004983545 -0.016745094 0.002231125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016138959 0.001883410 0.003649897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027626466 0.034835543 -0.011713474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007424887 -0.001096898 -0.014382788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004580951 -0.005691209 -0.005794627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005364219 0.003068626 0.004381056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155382 0.005731168 -0.004605992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743955 -0.007797096 0.003795841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003980491 0.001685699 0.005424916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733299 -0.006542533 0.010404539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788255 0.006029141 -0.004070173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006294025 -0.000202642 -0.007224423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003909142 0.001943296 0.005810679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002936386 0.006036365 -0.002723703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002113643 -0.005943203 0.003234107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430972 -0.001508400 -0.005318169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447035 0.004760261 -0.002739880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003979953 0.002178563 0.004949575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031056 0.007989975 0.000422590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009058267 -0.003664869 -0.011179008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003673515 0.000396221 0.005181851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003371018 -0.003935736 0.003605036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003055002 0.003611761 -0.007338120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167413 -0.000419224 -0.008586482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005970088 -0.000441805 -0.002277926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717248 0.005582590 -0.000396645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703044 -0.006767876 0.000842702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006544608 -0.000836237 0.001522077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006444661 -0.009232112 0.004476606</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041179058</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009617858</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215820323409</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836508349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016184940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836425883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836570840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836589613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836594919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836595093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215836595104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-967.215836595</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.622922647661e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.423652670163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.910651044270e+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">Keep J ints in memory in canonical form, NReq=602845667.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228244 IEndB=      228244 NGot=  4160749568 MDV=  3566999494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3566999494 LenY=  3566930409</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-24.267854 -18.812986 -18.771345 -13.982436 -10.041942 -9.986723 -9.929818 -9.926038 -9.921951 -9.919481 -9.917350 -9.916557 -9.915965 -9.911317 -9.902041 -9.899238 -9.899136 -9.899038 -9.894996 -9.882836 -9.873871 -1.095177 -1.019123 -0.939322 -0.830124 -0.787307 -0.743486 -0.726964 -0.701846 -0.692249 -0.687660 -0.653158 -0.614832 -0.609706 -0.588231 -0.568661 -0.563529 -0.534788 -0.528166 -0.522781 -0.484500 -0.479163 -0.448550 -0.448081 -0.441368 -0.435836 -0.425496 -0.417207 -0.413036 -0.409133 -0.398068 -0.392102 -0.386578 -0.384828 -0.379484 -0.368629 -0.367097 -0.362313 -0.359197 -0.344448 -0.341487 -0.332544 -0.330350 -0.326717 -0.320611 -0.319912 -0.309262 -0.303500 -0.299986 -0.299068 -0.291281 -0.289526 -0.283247 -0.279286 -0.275582 -0.264622 -0.237014 -0.236757 -0.217440 -0.172911 -0.054585 -0.048392 -0.038450 0.035210 0.050820 0.061172 0.070128 0.073909 0.081766 0.091984 0.095634 0.099310 0.107259 0.111300 0.115811 0.121301 0.125032 0.130238 0.135748 0.141084 0.143359 0.144522 0.151696 0.153867 0.156316 0.161642 0.162811 0.168327 0.171731 0.177730 0.179541 0.184771 0.187469 0.191266 0.194834 0.202939 0.204445 0.211376 0.217893 0.219715 0.224910 0.230919 0.233438 0.239121 0.252116 0.259092 0.263927 0.269797 0.274296 0.278459 0.288184 0.292862 0.298688 0.308010 0.309658 0.316594 0.322965 0.323836 0.328903 0.333143 0.334799 0.340391 0.349130 0.353067 0.360790 0.363125 0.366420 0.373914 0.379465 0.386770 0.395534 0.398479 0.405954 0.406335 0.414113 0.419299 0.425484 0.428728 0.433850 0.442434 0.447512 0.452314 0.468346 0.469540 0.489167 0.492099 0.495743 0.497245 0.500886 0.512226 0.516400 0.532651 0.550711 0.580200 0.588337 0.606570 0.614669 0.620327 0.629874 0.643728 0.646975 0.672089 0.703246 0.722312 0.725219 0.752810 0.771093 0.797633 0.806314 0.824147 0.844742 0.854606 0.866430 0.869800 0.892058 0.894873 0.898637 0.905390 0.909557 0.919786 0.933136 0.952609 0.964688 0.968718 0.976494 0.989698 0.993405 1.004418 1.014449 1.029471 1.033623 1.046301 1.065810 1.068760 1.077511 1.088630 1.104857 1.120458 1.127155 1.139956 1.150786 1.168463 1.178812 1.211549 1.215398 1.221267 1.237844 1.241828 1.267222 1.306933 1.341234 1.353608 1.378649 1.403368 1.416718 1.449157 1.502363 1.559275 1.563208 1.676729 1.931213 22.292124 22.384109 22.481184 22.501876 22.529395 22.563046 22.589762 22.598712 22.634077 22.635497 22.655763 22.668751 22.675897 22.688222 22.692022 22.704877 22.768627 31.534673 41.449208 41.518303 52.994524</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">37.168038 29.116214 29.117228 22.048434 15.957891 15.957774 15.957715 15.959625 15.955892 15.955346 15.954617 15.955134 15.954609 15.954665 15.957995 15.958597 15.957365 15.959168 15.956884 15.957104 15.956914 3.673445 2.510769 2.858427 1.687876 1.559704 1.378047 1.431978 1.402842 1.696748 1.627927 1.545849 1.624515 1.364602 1.610788 1.500076 1.480729 1.613283 1.605095 1.288814 1.339396 1.770416 1.473509 1.396045 1.144081 1.442862 1.314121 1.319855 1.973066 1.151416 1.314122 1.365027 1.666135 1.593485 1.155624 1.265284 1.341662 1.361335 1.223926 1.685707 1.689310 1.369248 1.974818 1.228871 1.411001 1.236633 1.521451 1.286571 1.296427 2.105815 1.130872 1.278555 1.324503 2.334856 1.399554 1.265752 2.429742 1.138674 1.592289 1.655396 2.265482 1.369539 1.636366 1.557439 2.356021 1.223018 1.022170 1.186941 1.263200 1.289594 1.357629 1.104949 1.114940 1.269519 1.402486 1.217631 1.157456 1.264985 1.620423 1.367674 1.321650 1.298327 1.711624 1.270491 1.273746 1.295542 1.277819 1.342957 1.180707 1.382444 1.109806 1.239744 1.382058 1.152449 1.308683 1.253126 1.115689 1.450929 1.458989 1.414572 1.339124 1.376080 1.340980 1.645162 1.457024 1.617816 1.484244 1.389373 1.197606 1.404703 1.632043 1.498151 1.439241 1.485709 1.498642 1.390637 1.545712 1.605759 1.625696 1.403986 1.475280 1.655260 1.827360 1.880739 1.635894 1.569667 1.933154 1.458502 1.959340 1.803428 1.853570 1.801423 2.056611 1.824029 1.691996 1.999194 2.457024 2.428632 1.859022 2.397095 2.158379 1.854868 1.850494 1.957736 2.220314 2.477531 2.198110 2.609351 2.232963 2.086262 2.121219 2.177091 2.165949 2.100180 1.874609 2.440959 2.769242 2.725106 2.775779 2.607817 2.102942 2.100577 1.996565 2.083838 2.208959 2.692726 2.503777 2.517638 2.526506 2.612548 2.720414 2.717474 2.994168 2.773472 3.104852 2.834147 2.983673 3.047419 2.974487 2.942584 2.973325 3.047918 2.969838 3.039374 2.829807 2.979204 2.884620 2.968226 2.719882 2.843115 2.758667 2.904144 2.737260 2.777165 2.743733 2.702689 2.862560 2.671078 2.753640 2.717529 2.607132 2.645105 2.747456 2.714469 2.750224 2.775898 2.815138 2.705412 2.694197 2.756116 2.789186 2.763035 2.818926 2.923189 2.867096 2.910601 2.922844 4.225626 4.301108 5.152056 6.416922 57.406320 57.405072 57.414696 57.410613 57.413370 57.407729 57.407062 57.404457 57.397225 57.392667 57.392274 57.386912 57.384949 57.394954 57.372481 57.388265 57.382451 80.071770 105.854724 105.843150 135.435062</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.622922647661D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6283.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 21:32:37 2017</scalar>
               </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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.171331 -0.396603 -0.215828 -0.316638 0.012476 -0.040940 -0.526934 -0.420932 -0.385408 -0.733864 -0.751350 -0.562278 -0.370918 -0.498715 0.499258 -0.381050 -0.378107 0.155215 -0.383783 -0.383671 0.310152 0.185789 0.202482 0.237238 0.213967 0.195339 0.215743 0.252161 0.206063 0.203322 0.212803 0.204230 0.247835 0.213571 0.217218 0.221426 0.219670 0.191250 0.220989 0.214393 0.251034 0.245016 0.239128 0.246328 0.252851 0.253073 0.378330</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068789</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H26FNO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-6.23689"
                        y3="-2.99469"
                        z3="0.6492"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.12236"
                        y3="-1.36307"
                        z3="-1.07458"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.13097"
                        y3="-2.07876"
                        z3="0.89845"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.15191"
                        y3="0.97151"
                        z3="0.19862"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12322"
                        y3="1.98515"
                        z3="-0.15955"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80695"
                        y3="3.30008"
                        z3="-0.66403"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80386"
                        y3="2.2091"
                        z3="1.06285"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.81263"
                        y3="1.06327"
                        z3="1.3369"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.95018"
                        y3="0.96266"
                        z3="0.29479"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.56195"
                        y3="4.04619"
                        z3="0.45853"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19881"
                        y3="4.2241"
                        z3="-1.39043"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.73715"
                        y3="0.21085"
                        z3="-0.92339"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97181"
                        y3="-0.1444"
                        z3="0.63618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.10186"
                        y3="-0.23467"
                        z3="-0.40596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.91487"
                        y3="-0.65258"
                        z3="-0.48259"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.13781"
                        y3="-1.92124"
                        z3="-1.07375"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.82224"
                        y3="-0.18749"
                        z3="0.50406"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.1216"
                        y3="-1.31065"
                        z3="-0.08782"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.24958"
                        y3="-2.71354"
                        z3="-0.70709"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.93702"
                        y3="-0.96326"
                        z3="0.8896"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.12501"
                        y3="-2.21078"
                        z3="0.26947"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5063"
                        y3="1.61377"
                        z3="-1.00924"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.56238"
                        y3="2.98712"
                        z3="-1.41606"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.16364"
                        y3="2.36027"
                        z3="1.95446"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.37218"
                        y3="3.14824"
                        z3="0.92072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.28493"
                        y3="0.08711"
                        z3="1.39345"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.26388"
                        y3="1.22028"
                        z3="2.33765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.83419"
                        y3="0.34316"
                        z3="0.94824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.46895"
                        y3="1.94269"
                        z3="0.23387"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.52492"
                        y3="0.77287"
                        z3="-0.71167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.86241"
                        y3="4.49691"
                        z3="1.18758"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.17789"
                        y3="4.86367"
                        z3="0.04006"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22638"
                        y3="3.3477"
                        z3="0.99796"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.72525"
                        y3="3.68878"
                        z3="-2.20417"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.32145"
                        y3="5.0914"
                        z3="-1.83691"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.96408"
                        y3="4.6219"
                        z3="-0.69682"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.08892"
                        y3="0.94366"
                        z3="-1.67749"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.99028"
                        y3="-0.4333"
                        z3="-1.45242"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.40838"
                        y3="0.04199"
                        z3="1.6362"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.45816"
                        y3="-1.12268"
                        z3="0.7066"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.64287"
                        y3="0.72844"
                        z3="-0.49228"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.6985"
                        y3="-0.43841"
                        z3="-1.4175"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.43828"
                        y3="-2.29877"
                        z3="-1.82919"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.63351"
                        y3="0.78594"
                        z3="0.96762"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.43243"
                        y3="-3.69452"
                        z3="-1.15521"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6455"
                        y3="-0.61735"
                        z3="1.64821"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.77649"
                        y3="-2.07526"
                        z3="-0.83622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 F 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.18580319999984</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/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/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-24005.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=000068789-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">000068789</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000246 0.000063 0.075535 0.025158</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">-1.827597e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1583.4934998240</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-6.236894"
                                 y3="-2.994692"
                                 z3="0.649196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.122357"
                                 y3="-1.363068"
                                 z3="-1.074576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.130969"
                                 y3="-2.078756"
                                 z3="0.898453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.151909"
                                 y3="0.971514"
                                 z3="0.19862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.123215"
                                 y3="1.985149"
                                 z3="-0.159548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.80695"
                                 y3="3.300076"
                                 z3="-0.66403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.803858"
                                 y3="2.2091"
                                 z3="1.062854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.812632"
                                 y3="1.063267"
                                 z3="1.336898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.950176"
                                 y3="0.962658"
                                 z3="0.294793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.561947"
                                 y3="4.046195"
                                 z3="0.45853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.198812"
                                 y3="4.224095"
                                 z3="-1.390431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.737149"
                                 y3="0.210845"
                                 z3="-0.92339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.971812"
                                 y3="-0.144399"
                                 z3="0.636179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.101859"
                                 y3="-0.23467"
                                 z3="-0.405956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.914871"
                                 y3="-0.65258"
                                 z3="-0.482592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.137811"
                                 y3="-1.921238"
                                 z3="-1.073749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.822241"
                                 y3="-0.187494"
                                 z3="0.504062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.121602"
                                 y3="-1.31065"
                                 z3="-0.087818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.249577"
                                 y3="-2.713536"
                                 z3="-0.707087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.937023"
                                 y3="-0.963262"
                                 z3="0.889598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.125014"
                                 y3="-2.210781"
                                 z3="0.26947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.506297"
                                 y3="1.613774"
                                 z3="-1.009235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.562377"
                                 y3="2.987115"
                                 z3="-1.416062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.163639"
                                 y3="2.360267"
                                 z3="1.954457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.372182"
                                 y3="3.148237"
                                 z3="0.920719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.284931"
                                 y3="0.087112"
                                 z3="1.393451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.263881"
                                 y3="1.220284"
                                 z3="2.337648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.834191"
                                 y3="0.343161"
                                 z3="0.948235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.468952"
                                 y3="1.942692"
                                 z3="0.23387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.524917"
                                 y3="0.772874"
                                 z3="-0.711667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.862414"
                                 y3="4.496913"
                                 z3="1.187581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.177893"
                                 y3="4.863667"
                                 z3="0.040058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.22638"
                                 y3="3.347702"
                                 z3="0.997962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.725251"
                                 y3="3.688783"
                                 z3="-2.204171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.321445"
                                 y3="5.091397"
                                 z3="-1.836911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.964075"
                                 y3="4.621902"
                                 z3="-0.696823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.08892"
                                 y3="0.94366"
                                 z3="-1.677489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.99028"
                                 y3="-0.433298"
                                 z3="-1.452424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.408383"
                                 y3="0.041987"
                                 z3="1.636196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.458164"
                                 y3="-1.122675"
                                 z3="0.706597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.642871"
                                 y3="0.728442"
                                 z3="-0.492282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.698502"
                                 y3="-0.438413"
                                 z3="-1.417504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.43828"
                                 y3="-2.298767"
                                 z3="-1.829188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.633507"
                                 y3="0.785942"
                                 z3="0.967622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.432432"
                                 y3="-3.694519"
                                 z3="-1.155205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.645496"
                                 y3="-0.617348"
                                 z3="1.648207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.776493"
                                 y3="-2.075264"
                                 z3="-0.83622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.18580319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 13.568462 0.000000 12.404237 2.321186 0.000000 6.464587 8.691075 7.926804 0.000000 7.926535 8.034062 7.533227 1.487935 0.000000 8.416232 9.208006 8.916721 2.507063 1.565576 0.000000 8.764859 7.566533 6.840384 2.470535 1.550447 2.601357 0.000000 9.040732 6.316288 5.358412 3.176885 2.614712 3.983621 1.551018 0.000000 10.009419 4.969031 4.442077 4.103222 3.270726 4.527567 2.598118 1.545998 0.000000 8.453731 10.345418 9.843247 3.112772 2.588413 1.544945 3.055676 4.588810 5.467565 0.000000 9.883789 8.902338 8.952955 3.863782 2.575200 1.546941 3.231856 4.475888 4.587696 2.559410 0.000000 5.744232 8.999495 8.394562 1.476492 2.517219 3.236647 3.794062 4.293771 4.901042 4.080479 4.480206 0.000000 10.599152 3.786525 2.910753 5.262056 4.683738 6.032538 3.969501 2.571288 1.544623 6.943711 6.117713 5.928802 0.000000 11.717439 2.408889 2.482177 6.397656 5.682404 6.890214 5.157735 3.942232 2.560153 7.967399 6.699974 6.873009 1.539870 0.000000 4.219274 10.079741 9.261128 2.491940 3.854259 4.483273 4.940300 5.348267 6.132870 4.979418 5.856719 1.525397 6.995448 8.027981 0.000000 3.704748 10.275339 9.477588 3.732391 5.018308 5.732617 6.096025 6.263016 6.874107 6.359362 6.999890 2.555433 7.525141 8.436979 1.417273 0.000000 3.705668 11.120175 10.138975 2.926989 4.340916 4.756003 5.239914 5.831793 6.872574 4.799492 6.262594 2.558105 7.795292 8.970503 1.418842 2.442089 0.000000 12.494463 1.406396 1.250122 7.628518 7.061528 8.342401 6.480053 5.121769 3.920748 9.382495 8.210338 8.048173 2.550669 1.516186 9.068999 9.331753 10.024561 0.000000 2.422392 11.457735 10.523138 4.898515 6.277285 6.929435 7.273393 7.429165 8.145834 7.367223 8.269574 3.861487 8.717572 9.679091 2.465639 1.413577 2.833794 10.483937 0.000000 2.423668 12.224830 11.124066 4.306727 5.741653 6.135741 6.561373 7.061497 8.140692 6.055709 7.647484 3.860654 8.949978 10.148323 2.463438 2.830126 1.411805 11.107169 2.466869 0.000000 1.412440 12.350027 11.274316 5.090932 6.542773 7.063048 7.437495 7.745303 8.676408 7.202842 8.515047 4.331838 9.335773 10.437919 2.806834 2.415998 2.417838 11.288236 1.404570 1.405775 0.000000 8.334205 7.255212 6.993639 2.149665 1.120791 2.165040 2.176352 2.741151 2.845520 3.514063 2.655868 2.647382 4.219995 4.989978 4.137403 5.077400 4.926548 6.397884 6.437021 6.314777 6.926324 0.000000 7.867555 9.719327 9.497768 2.615020 2.157302 1.110931 3.514171 4.761372 5.233411 2.153078 2.152339 2.825057 6.681715 7.470760 3.993493 5.166343 4.344192 8.903850 6.342012 5.684169 6.523153 2.516145 0.000000 8.446663 8.453521 7.511930 2.596587 2.166106 2.946482 1.108011 2.186954 3.531655 2.838626 3.829278 4.063867 4.744828 6.057331 4.949109 6.196845 4.947926 7.289982 7.232134 6.180334 7.190515 3.075408 3.838290 0.000000 9.783013 7.576120 7.068805 3.410364 2.180817 2.698722 1.106875 2.171244 2.767418 3.103073 2.806365 4.657998 4.204818 5.207170 5.898671 7.072306 6.187304 6.592102 8.283375 7.530701 8.447293 2.613246 3.754749 1.774848 0.000000 8.162676 6.501517 5.331050 2.854466 2.827937 4.351130 2.200809 1.111101 2.178686 4.965192 5.103360 3.809991 2.801140 4.232062 4.658865 5.448045 5.191303 5.247979 6.548791 6.330076 6.901525 2.951249 4.940703 2.596008 3.098641 0.000000 9.637431 6.474702 5.282927 4.037939 3.538253 4.771332 2.175896 1.108955 2.170398 5.114080 5.214016 5.259427 2.770268 4.206943 6.187152 7.119345 6.510358 5.212535 8.195760 7.662750 8.405078 3.800732 5.643782 2.420209 2.553393 1.770291 0.000000 6.357664 8.385084 7.374389 1.028443 2.104470 3.368009 2.485572 2.770430 3.890012 3.805509 4.647376 2.082263 4.840739 6.115915 2.714405 3.810851 3.067137 7.224372 4.873228 4.306206 5.039296 2.691292 3.620863 2.465130 3.568934 2.180472 3.506831 0.000000 10.897417 5.097789 4.868270 4.721947 3.613896 4.575156 2.803732 2.175650 1.110543 5.457577 4.305458 5.607320 2.184186 2.795830 6.928344 7.764608 7.600802 4.210020 9.063198 8.918238 9.545096 3.229678 5.396978 3.749651 2.514268 3.091562 2.529813 4.646058 0.000000 9.634097 5.082362 4.871128 3.793037 2.964296 4.182147 2.858971 2.188218 1.108975 5.365300 4.216920 4.304174 2.179813 2.783745 5.628116 6.281388 6.533507 4.203142 7.618979 7.826798 8.269599 2.206918 4.701596 3.899188 3.104164 2.537589 3.092998 3.771410 1.775871 0.000000 9.235748 10.159395 9.603667 3.672913 2.944508 2.205438 2.833039 4.355237 5.274834 1.106349 2.801210 4.857133 6.724252 7.778161 5.789589 7.175215 5.583139 9.172290 8.188603 6.819439 8.000365 3.874514 3.090048 2.491212 2.623654 4.909157 4.672545 4.160738 5.118041 5.380485 0.000000 8.865684 11.247635 10.861458 4.028230 3.542232 2.195459 4.121126 5.661195 6.448244 1.105789 2.846766 4.771922 7.953298 8.898694 5.589748 6.942402 5.332299 10.345055 7.890761 6.502893 7.667201 4.343696 2.453690 3.926157 4.039962 6.052958 6.187287 4.802634 6.360544 6.278224 1.783761 0.000000 7.512112 10.671722 9.965020 2.727582 2.760377 2.186154 3.237741 4.652649 5.742788 1.104695 3.514832 3.710905 7.123429 8.276923 4.320685 5.734494 3.910028 9.621225 6.613556 5.093500 6.311063 3.808263 2.529513 2.757191 3.604913 4.808031 5.146174 3.311786 5.915632 5.668103 1.793612 1.793901 0.000000 10.063896 8.229225 8.491912 4.084199 2.793340 2.206981 3.587352 4.540364 4.315886 3.528313 1.107190 4.449704 5.770705 6.146687 5.921297 6.904595 6.560467 7.654664 8.244990 7.954513 8.668873 2.404470 2.519265 4.401653 3.236610 5.121344 5.393421 4.854144 4.064575 3.737498 3.831153 3.852942 4.368308 0.000000 10.322698 9.881875 10.026313 4.669742 3.535763 2.195494 4.240587 5.554564 5.682794 2.810755 1.105543 5.163190 7.208453 7.734782 6.446186 7.595484 6.752956 9.249778 8.810431 8.086798 8.990713 3.669341 2.478917 4.697749 3.774754 6.169161 6.252709 5.528625 5.345053 5.293165 3.129474 2.649768 3.834808 1.788233 0.000000 10.567792 8.595755 8.610489 4.313298 2.902297 2.210165 2.990610 4.185684 4.279949 2.836735 1.106784 5.177390 5.791459 6.386873 6.550746 7.731767 6.890663 7.884551 8.999496 8.278511 9.203058 3.058757 3.093993 3.575609 2.225911 5.003650 4.740097 4.924185 3.784014 4.153488 2.627292 3.236264 3.830781 1.788811 1.781232 0.000000 6.174931 9.514837 9.128913 2.097272 2.693110 2.867620 4.180787 4.931830 5.411353 3.803420 4.009660 1.108795 6.577948 7.396794 2.158230 3.110035 3.007171 8.661503 4.357201 4.282287 4.791557 2.762384 2.126335 4.502425 4.856961 4.641898 5.928298 2.971426 5.961652 4.716935 4.726368 4.280694 3.599493 3.966441 4.511442 4.879749 0.000000 6.205200 8.174480 7.677652 2.173837 2.876146 3.820112 4.065442 4.228042 4.530856 4.903510 4.807192 1.119201 5.391482 6.184554 2.166266 2.639934 3.450835 7.294571 4.046978 4.619817 4.818754 2.574231 3.468118 4.554379 4.903104 3.680546 5.261990 2.527927 5.326694 3.789483 5.594011 5.629899 4.672076 4.527662 5.578300 5.472247 1.775860 0.000000 11.113843 4.085109 2.830039 5.817860 5.247471 6.565507 4.244726 2.805444 2.184803 7.284602 6.661155 6.659396 1.106963 2.174358 7.655177 8.254883 8.311291 2.781541 9.383185 9.428921 9.890832 4.969416 7.323936 4.847016 4.402183 3.133195 2.545448 5.296091 2.541993 3.097435 6.915846 8.317168 7.440106 6.450814 7.741465 6.187233 7.349045 6.237871 0.000000 9.874305 4.081259 2.845134 5.088855 4.820275 6.295279 4.274691 2.807739 2.185463 7.209734 6.603700 5.605926 1.107166 2.174410 6.500057 6.878533 7.343016 2.785737 7.996162 8.398694 8.662909 4.375586 6.826557 4.953982 4.757926 2.580367 3.094527 4.542177 3.101622 2.544706 7.104823 8.248982 7.237624 6.252321 7.705165 6.417962 6.381516 4.992521 1.767345 0.000000 12.501740 2.627234 3.170606 6.834140 5.910818 6.945717 5.294038 4.257786 2.815129 7.988800 6.531772 7.410699 2.197206 1.108030 8.668464 9.190173 9.561380 2.133230 10.476349 10.803037 11.187790 5.237886 7.607271 6.218631 5.107912 4.791548 4.434860 6.646493 2.593766 3.125978 7.703379 8.862721 8.426533 5.989755 7.511090 6.090320 7.825064 6.802221 2.554525 3.104334 0.000000 11.418787 2.616803 3.179048 6.231136 5.541215 6.697315 5.322570 4.262631 2.819859 7.926187 6.479732 6.487163 2.198212 1.107898 7.673550 7.982778 8.738332 2.134028 9.260075 9.921770 10.123667 4.685375 7.136725 6.306165 5.421785 4.453101 4.772821 6.067806 3.147775 2.586483 7.878305 8.804621 8.253674 5.782674 7.480279 6.330254 6.931581 5.688891 3.104841 2.553127 1.763355 0.000000 4.588700 9.635909 8.995580 4.057277 5.147733 5.946921 6.260689 6.276753 6.647078 6.801482 7.049432 2.758660 7.197820 7.946054 2.179539 1.096613 3.437569 8.790923 2.170701 3.926715 3.410373 4.964961 5.373865 6.541601 7.193849 5.471757 7.201150 4.155354 7.559204 5.942824 7.600363 7.406912 6.318251 6.782278 7.687365 7.794481 3.264720 2.391366 8.022768 6.525446 8.732486 7.386749 0.000000 4.601327 11.156945 10.176260 2.604636 3.876952 4.119779 4.660972 5.465684 6.620333 3.896124 5.662860 2.739131 7.669176 8.901404 2.165388 3.426621 1.094571 10.033534 3.928172 2.182878 3.419409 4.661679 3.849246 4.227370 5.535301 4.986053 6.069993 2.834184 7.233352 6.383288 4.636663 4.427982 2.922934 6.122543 6.113273 6.214719 3.067122 3.785475 8.103854 7.348656 9.390730 8.752728 4.331991 0.000000 2.646073 11.787931 10.881803 5.862298 7.198563 7.893651 8.197026 8.236985 8.848429 8.412044 9.176503 4.750806 9.297512 10.170282 3.465370 2.197090 3.927432 10.872432 1.093880 3.448999 2.170449 7.251919 7.276640 8.213057 9.210120 7.313318 9.010878 5.802987 9.805078 8.280038 9.237599 8.930518 7.687371 9.067258 9.724056 9.924478 5.222790 4.751033 9.995669 8.505421 11.023329 9.697679 2.525672 5.021873 0.000000 2.645664 13.076227 11.890457 4.981778 6.366833 6.641098 7.065806 7.651474 8.843852 6.311841 8.174890 4.751230 9.681967 10.948592 3.463793 3.923985 2.195017 11.914657 3.448188 1.094111 2.170448 7.062893 6.249301 6.534985 7.997292 6.970795 8.149262 4.955925 9.572216 8.617272 7.017529 6.682211 5.275869 8.600581 8.548762 8.754161 5.113339 5.596322 10.075483 9.166167 11.568063 10.790222 5.020526 2.545686 4.335853 0.000000 14.121856 0.995957 2.390994 9.490528 8.907874 10.129137 8.401184 7.080993 5.813905 11.240778 9.869667 9.784849 4.513513 3.275146 10.791402 10.917975 11.827538 1.970636 12.043688 12.878217 12.949510 8.154427 10.638533 9.242151 8.449083 7.196366 7.164005 9.120139 5.986984 5.975488 11.041739 12.165789 11.525201 9.209535 10.859973 9.554083 10.351232 8.940474 4.683990 4.683554 3.539972 3.534289 10.265356 11.900775 12.319967 13.727625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H26FNO2</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="6.506232"
                                 y3="-2.755627"
                                 z3="-0.504729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.951489"
                                 y3="-2.015824"
                                 z3="1.059114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.892038"
                                 y3="-2.708541"
                                 z3="-0.88655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.154058"
                                 y3="0.857035"
                                 z3="-0.198489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.053839"
                                 y3="1.805061"
                                 z3="0.12511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.639399"
                                 y3="3.176231"
                                 z3="0.602647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.873532"
                                 y3="1.934218"
                                 z3="-1.110684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.797492"
                                 y3="0.714672"
                                 z3="-1.364973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.936296"
                                 y3="0.560527"
                                 z3="-0.330819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.352704"
                                 y3="3.945567"
                                 z3="-0.531449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.435632"
                                 y3="4.045426"
                                 z3="1.296791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.778706"
                                 y3="0.166402"
                                 z3="0.947316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.875062"
                                 y3="-0.622879"
                                 z3="-0.653508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.007105"
                                 y3="-0.766192"
                                 z3="0.380485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.018048"
                                 y3="-0.623463"
                                 z3="0.538688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.322123"
                                 y3="-1.858803"
                                 z3="1.163297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.901393"
                                 y3="-0.120496"
                                 z3="-0.451179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.946382"
                                 y3="-1.917909"
                                 z3="0.080276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.489956"
                                 y3="-2.580522"
                                 z3="0.826417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.071289"
                                 y3="-0.825978"
                                 z3="-0.807312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.338728"
                                 y3="-2.041964"
                                 z3="-0.154581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.557377"
                                 y3="1.41155"
                                 z3="0.978184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.406697"
                                 y3="2.934938"
                                 z3="1.368936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.235926"
                                 y3="2.107846"
                                 z3="-2.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.507062"
                                 y3="2.834724"
                                 z3="-0.997096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.202824"
                                 y3="-0.223497"
                                 z3="-1.392446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.247917"
                                 y3="0.81556"
                                 z3="-2.373298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.888617"
                                 y3="0.190078"
                                 z3="-0.93497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.522376"
                                 y3="1.503292"
                                 z3="-0.298995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.509586"
                                 y3="0.425292"
                                 z3="0.683802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.631369"
                                 y3="4.328688"
                                 z3="-1.277708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.906035"
                                 y3="4.813828"
                                 z3="-0.12807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.069632"
                                 y3="3.282084"
                                 z3="-1.047351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.932284"
                                 y3="3.49472"
                                 z3="2.11894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.018496"
                                 y3="4.957407"
                                 z3="1.726074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.219242"
                                 y3="4.372069"
                                 z3="0.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.070827"
                                 y3="0.940015"
                                 z3="1.685973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.072725"
                                 y3="-0.515089"
                                 z3="1.485621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.312889"
                                 y3="-0.491663"
                                 z3="-1.661703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.294119"
                                 y3="-1.564478"
                                 z3="-0.694912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.614462"
                                 y3="0.158767"
                                 z3="0.437928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.601329"
                                 y3="-0.916748"
                                 z3="1.400346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.642484"
                                 y3="-2.265612"
                                 z3="1.921689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.650554"
                                 y3="0.825904"
                                 z3="-0.94056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.735617"
                                 y3="-3.535232"
                                 z3="1.300498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.762072"
                                 y3="-0.450154"
                                 z3="-1.568005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.552122"
                                 y3="-2.777376"
                                 z3="0.83282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.18580319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19-20H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,13,7,14,16,17,19,20,12,6,15,21,5,18,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,21.1/rA:47FOO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s8;s6;s6;s4;s9;s13;s12;s15;s15;s2s3s14;s16;s17;s1s19s20;s5;s6;s7;s7;s8;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3269126 0.0998561 0.0815854</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= 15931 NPrTT= 79920 LenC2= 12894 LenP2D= 39597.</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= 262 RedAO= T EigKep= 7.00D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 244 244 244 244 244 MxSgAt= 47 MxSgA2= 47.</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">-966.732055797523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.765928921829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033873124306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.066865076926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300936155098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.850536607254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.216328469672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.086025523284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.235488916030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.213780907938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127755384653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.214925151606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001144243668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215323077820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397926214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215381712061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058634241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215385811854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004099792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215761706308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375894454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762096793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000390484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762013450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762208729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762236181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762236718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762236850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.215762236836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-967.215762237</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">9.622926042086e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.423653200135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.910651333866e+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">Keep J ints in memory in canonical form, NReq=602845583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228160 IEndB=      228160 NGot=   939524096 MDV=   345774106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774106 LenY=   345705021</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523360 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="9">Keep J ints in memory in canonical form, NReq=602631178.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 2.50D+02 7.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 7.15D+01 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.64D-01 7.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.55D-04 1.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.70D-08 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.89D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.02D-15 2.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 641 with 144 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 195.65 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">225.693 -14.237 200.868 -20.110 -7.334 160.383</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.218 -37.566 331.013 -53.057 -17.642 304.859</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">PT4291.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 21:50:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-24.26785 -18.81299 -18.77135 -13.98243 -10.04194 -9.98672 -9.92981 -9.92604 -9.92195 -9.91947 -9.91735 -9.91655 -9.91596 -9.91131 -9.90203 -9.89922 -9.89912 -9.89904 -9.89500 -9.88284 -9.87388 -1.09517 -1.01912 -0.93932 -0.83013 -0.78730 -0.74348 -0.72696 -0.70184 -0.69225 -0.68766 -0.65316 -0.61483 -0.60971 -0.58823 -0.56866 -0.56353 -0.53479 -0.52817 -0.52278 -0.48450 -0.47916 -0.44855 -0.44808 -0.44137 -0.43584 -0.42550 -0.41721 -0.41304 -0.40913 -0.39807 -0.39210 -0.38658 -0.38483 -0.37949 -0.36862 -0.36709 -0.36231 -0.35919 -0.34445 -0.34149 -0.33254 -0.33035 -0.32671 -0.32061 -0.31991 -0.30926 -0.30350 -0.29998 -0.29907 -0.29128 -0.28953 -0.28325 -0.27929 -0.27558 -0.26462 -0.23702 -0.23675 -0.21743 -0.17291</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05458 -0.04839 -0.03844 0.03521 0.05083 0.06116 0.07013 0.07391 0.08177 0.09199 0.09563 0.09931 0.10726 0.11129 0.11581 0.12130 0.12504 0.13024 0.13575 0.14109 0.14336 0.14452 0.15169 0.15387 0.15631 0.16164 0.16282 0.16833 0.17174 0.17773 0.17954 0.18477 0.18748 0.19126 0.19484 0.20294 0.20445 0.21138 0.21790 0.21972 0.22491 0.23092 0.23344 0.23913 0.25212 0.25909 0.26393 0.26980 0.27430 0.27846 0.28817 0.29287 0.29869 0.30801 0.30966 0.31659 0.32297 0.32384 0.32891 0.33315 0.33480 0.34040 0.34915 0.35306 0.36080 0.36313 0.36642 0.37392 0.37947 0.38678 0.39554 0.39848 0.40596 0.40633 0.41413 0.41931 0.42548 0.42873 0.43386 0.44244 0.44751 0.45233 0.46836 0.46954 0.48918 0.49210 0.49574 0.49725 0.50090 0.51224 0.51640 0.53264 0.55072 0.58022 0.58833 0.60658 0.61467 0.62033 0.62989 0.64373 0.64702 0.67210 0.70324 0.72232 0.72524 0.75281 0.77109 0.79763 0.80631 0.82417 0.84475 0.85461 0.86643 0.86980 0.89206 0.89487 0.89864 0.90540 0.90956 0.91978 0.93313 0.95263 0.96470 0.96872 0.97649 0.98971 0.99342 1.00443 1.01445 1.02948 1.03363 1.04631 1.06581 1.06875 1.07750 1.08863 1.10487 1.12046 1.12716 1.13995 1.15079 1.16846 1.17882 1.21154 1.21540 1.22126 1.23784 1.24183 1.26723 1.30694 1.34124 1.35362 1.37863 1.40338 1.41673 1.44916 1.50236 1.55928 1.56321 1.67673 1.93122 22.29213 22.38411 22.48118 22.50188 22.52940 22.56305 22.58976 22.59872 22.63408 22.63550 22.65576 22.66875 22.67590 22.68823 22.69202 22.70488 22.76863 31.53468 41.44921 41.51830 52.99453</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.210145 -0.417346 -0.230403 -0.379138 0.042283 -0.034338 -0.529027 -0.388729 -0.370916 -0.724668 -0.721844 -0.500819 -0.364284 -0.490357 0.441046 -0.412559 -0.348086 0.172809 -0.363169 -0.362593 0.313944 0.171671 0.192982 0.235956 0.199908 0.182697 0.204645 0.258567 0.192653 0.196734 0.213221 0.206238 0.236824 0.209701 0.217542 0.206020 0.223094 0.200424 0.215278 0.216783 0.252675 0.251474 0.237474 0.273543 0.253327 0.252787 0.376122</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">F O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.210145 -0.041224 -0.230403 -0.120571 0.213954 0.158644 -0.093163 -0.001387 0.018471 -0.068386 -0.088581 -0.077301 0.067777 0.013791 0.441046 -0.175085 -0.074543 0.172809 -0.109842 -0.109805 0.313944</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.11862649e+00 7.62120542e-01 6.95864944e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25693173e+02 -1.42365518e+01 2.00867532e+02 -2.01096117e+01 -7.33372545e+00 1.60383438e+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">-10.5054 -4.9652 -0.0005 -0.0005 -0.0004 7.5237 8.1438 10.3288 21.1936</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">7.7143 9.2064 21.1748 27.6192 32.5968 50.3290 54.0203 76.2575 79.4470 99.3420 110.4826 128.5710 142.0924 170.2831 185.0360 201.0041 235.0596 253.6470 260.4021 269.9347 302.8304 323.2274 341.8340 356.1940 390.7231 412.7784 416.9141 450.6543 473.7730 493.7874 499.3878 499.7384 552.7576 574.5225 590.6319 625.1798 636.4927 644.7173 707.5321 717.1263 737.8826 756.1515 805.0186 817.1054 824.9013 834.6990 837.7043 859.2935 892.0370 909.3630 926.0470 937.0439 947.1289 956.0420 968.1545 977.8011 1006.0307 1009.7916 1022.2376 1051.8114 1061.5519 1081.7462 1084.1427 1094.9988 1110.2288 1121.2751 1125.8682 1139.9867 1152.0019 1157.8158 1185.1716 1191.2387 1201.6834 1216.3690 1226.7160 1234.9837 1246.7023 1267.8649 1275.2207 1286.8350 1287.3340 1292.8531 1301.4257 1321.8880 1327.5108 1336.8663 1350.8238 1357.5582 1367.1080 1369.4044 1372.4229 1386.3973 1392.4604 1407.9063 1437.5962 1453.7164 1460.4087 1465.2146 1466.5855 1468.9547 1475.1521 1478.6884 1480.6224 1483.4488 1490.1451 1495.0713 1603.2962 1613.2265 1669.0599 2841.7938 2856.5190 2952.8027 2959.0638 2960.1866 2968.1778 2974.0383 2981.7291 2983.3709 2986.5121 2995.2567 2997.2603 3020.5831 3032.5597 3043.0018 3058.2703 3061.3715 3065.2095 3069.9682 3080.2053 3128.5158 3151.0277 3171.7787 3174.6947 3445.2687 3511.9195</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">7.9161 8.1992 4.1905 3.8259 3.5444 2.6499 3.1005 2.7602 2.9270 4.2349 2.9234 2.5489 3.2346 3.3001 1.1294 3.3395 3.6078 1.1371 3.0284 2.5200 3.7869 4.1557 3.2903 2.8372 3.9023 2.9126 3.0276 2.9780 3.6736 3.7338 2.3712 1.9462 3.2841 2.8888 4.1611 4.0336 1.3222 1.6416 3.3700 1.2684 2.2436 1.9581 1.8429 1.6299 1.9322 2.0257 2.4220 2.7655 1.8459 1.2672 1.7096 1.4131 1.7547 1.5466 1.4304 1.7252 2.7112 3.2467 2.0984 1.6136 2.8354 1.9863 2.3752 1.4546 1.8490 2.2199 2.5102 1.7274 1.4409 2.0441 1.8758 1.9097 1.3446 3.0820 1.3237 1.3219 1.4370 1.4212 1.2368 1.0946 1.2562 1.2054 1.2021 1.5009 1.4836 1.4477 1.4869 1.5903 1.3679 1.4696 1.8415 1.2610 3.6421 2.5236 1.0847 1.1264 1.0883 1.1053 1.0592 1.1156 1.0673 1.0947 1.1003 1.0983 1.0629 2.3119 7.7099 6.4718 8.2330 1.0808 1.0720 1.0613 1.0804 1.0620 1.0361 1.0367 1.0632 1.0846 1.0614 1.0597 1.0928 1.0994 1.0999 1.1003 1.0988 1.1030 1.0991 1.0984 1.0994 1.0899 1.0886 1.0956 1.0965 1.0746 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0003 0.0004 0.0011 0.0017 0.0022 0.0040 0.0053 0.0095 0.0109 0.0246 0.0210 0.0248 0.0385 0.0564 0.0228 0.0795 0.1175 0.0431 0.1210 0.1082 0.2046 0.2558 0.2265 0.2121 0.3510 0.2924 0.3101 0.3563 0.4858 0.5364 0.3484 0.2864 0.5912 0.5618 0.8553 0.9289 0.3156 0.4020 0.9940 0.3843 0.7197 0.6596 0.7037 0.6412 0.7747 0.8315 1.0014 1.2031 0.8654 0.6174 0.8638 0.7310 0.9274 0.8329 0.7900 0.9718 1.6167 1.9506 1.2920 1.0518 1.8826 1.3695 1.6448 1.0276 1.3428 1.6444 1.8747 1.3226 1.1266 1.6144 1.5524 1.5967 1.1440 2.6867 1.1736 1.1879 1.3159 1.3460 1.1850 1.0680 1.2265 1.1871 1.1995 1.5453 1.5404 1.5244 1.5986 1.7268 1.5063 1.6237 2.0437 1.4281 4.1607 2.9473 1.3208 1.4025 1.3675 1.3981 1.3422 1.4183 1.3684 1.4103 1.4212 1.4240 1.3906 3.0447 11.6768 9.9236 13.5131 5.1424 5.1538 5.4522 5.5737 5.4831 5.3779 5.4025 5.5694 5.6879 5.5775 5.6012 5.7844 5.9098 5.9595 6.0032 6.0549 6.0905 6.0845 6.0990 6.1457 6.2849 6.3684 6.4937 6.5114 7.5154 7.7313</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">1.0783 0.2727 0.2377 0.4269 0.0771 0.1066 0.2869 0.2464 0.1240 1.2924 0.3190 0.2362 0.3087 0.4151 0.1335 0.4607 0.3699 0.4568 3.6611 2.9919 3.4513 4.6538 0.2533 1.1253 1.5776 1.6461 0.4151 11.0534 28.0228 8.0258 14.6842 40.1976 10.5376 6.1535 12.9762 18.7714 126.8688 58.0886 6.3286 7.8473 23.3510 10.3040 3.6667 29.0596 7.4419 48.7709 9.6152 2.5946 2.8105 2.2711 3.8410 7.7444 12.5190 6.6783 4.8050 6.0887 12.8309 126.7760 25.0798 46.8478 60.0217 23.6117 20.5233 16.2361 3.1584 45.7840 7.4473 6.3401 50.6116 9.6848 20.7251 6.3153 8.3040 22.3946 25.1631 1.5027 5.9929 13.8064 3.1207 1.7073 7.8836 3.8348 7.3994 25.3519 5.9607 15.2894 10.9806 4.1178 10.2140 18.4945 36.7131 25.6671 1.4632 1.3406 27.9753 20.8262 2.5727 4.4615 4.0429 3.0440 3.3521 15.4300 28.8159 25.5006 19.3278 95.8248 6.6815 11.0739 207.1139 69.0127 103.4579 1.0996 36.2791 51.0615 38.2395 19.1267 34.8060 21.5088 4.3583 35.4009 3.1064 41.9263 9.9113 44.5808 25.5881 79.1789 22.0396 93.9018 34.9160 12.1352 1.9653 6.2312 4.2890 0.8940 19.2441</array>
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         </module>
      </module>
   </module>
</module>
