<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
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                        x3="8.77679"
                        y3="3.36445"
                        z3="-0.66511"/>
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                        x3="-4.39248"
                        y3="0.89723"
                        z3="-0.0110"/>
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                        id="a3"
                        x3="5.70748"
                        y3="-1.83931"
                        z3="0.99647"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-9.82955"
                        y3="0.21933"
                        z3="-0.52247"/>
                  <atom elementType="N"
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                        x3="1.64765"
                        y3="-1.49606"
                        z3="0.37377"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.0502"
                        y3="-0.43969"
                        z3="0.58794"/>
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                        x3="0.53624"
                        y3="-2.01122"
                        z3="-0.49218"/>
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                        x3="1.0865"
                        y3="-1.05045"
                        z3="1.69257"/>
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                        x3="-0.49076"
                        y3="-0.88666"
                        z3="-0.73042"/>
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                        x3="0.0563"
                        y3="0.07345"
                        z3="1.46066"/>
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                        x3="2.70472"
                        y3="-2.5410"
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                        x3="-2.11677"
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                        y3="-2.64241"
                        z3="-0.66561"/>
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                        y3="-1.34219"
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                        x3="7.98094"
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                        z3="-0.49608"/>
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                        z3="-0.35401"/>
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                        y3="-1.03238"
                        z3="-0.30643"/>
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                        y3="-2.32514"
                        z3="-1.46562"/>
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                        z3="1.34344"/>
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                        y3="-1.34764"
                        z3="-1.95995"/>
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                        z3="-0.89836"/>
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                        id="a51"
                        x3="-6.05875"
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                        z3="-0.62375"/>
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                        id="a52"
                        x3="6.35759"
                        y3="3.20915"
                        z3="-1.62565"/>
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                        id="a53"
                        x3="9.46143"
                        y3="1.23079"
                        z3="0.67646"/>
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                        id="a54"
                        x3="-8.09795"
                        y3="-1.84461"
                        z3="0.17676"/>
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                        id="a55"
                        x3="-8.55704"
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                        z3="-0.85947"/>
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                        id="a56"
                        x3="-10.17966"
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                        z3="-1.02318"/>
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                        id="a58"
                        x3="-11.56306"
                        y3="-0.74927"
                        z3="-0.5010"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C23H29FN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.2561031999997</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/C23H29FN2O3/c1-28-21-8-10-22(11-9-21)29-18-17-26-15-13-25(14-16-26)12-2-3-23(27)19-4-6-20(24)7-5-19/h4-11H,2-3,12-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,13,15,19,20,23,24,25,26,21,22,11,7,8,9,10,12,14,17,27,28,18,16,1,5,6,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:58FOO1ONNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s2s12;s13;s3s15;s16;s2;s17;s17;s18;s18;s19;s20;s21;s22;s1s23s24;s4s25s26;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-32131.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=000218646.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000218646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">27 14 18 16 28 29 7 8 11 9 10 12 9 30 31 10 32 33 34 35 36 37 13 38 39 14 40 41 15 42 43 44 45 16 46 47 17 19 20 21 22 23 48 24 49 25 50 26 51 27 52 27 53 28 54 28 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3329 1.4601 1.3803 1.2141 1.3838 1.4459 1.5002 1.5009 1.5004 1.5003 1.4998 1.4962 1.5415 1.1109 1.1122 1.5422 1.1121 1.1114 1.1121 1.1106 1.1112 1.1117 1.5395 1.1162 1.1106 1.5367 1.112 1.1115 1.5323 1.1068 1.1099 1.102 1.1019 1.51 1.1078 1.1167 1.4999 1.4023 1.4065 1.3943 1.4172 1.3966 1.0919 1.3953 1.0956 1.4045 1.0855 1.3824 1.0887 1.3986 1.0889 1.3983 1.0892 1.3937 1.0853 1.4168 1.0889 1.0936 1.0936 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 28 7 7 8 9 9 10 5 5 5 9 9 30 5 5 5 10 10 32 6 6 6 7 7 34 6 6 6 8 8 36 5 5 5 13 13 38 6 6 6 14 14 40 11 11 11 15 15 42 2 2 2 12 12 44 13 13 13 16 16 46 3 3 15 16 16 19 2 2 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 1 1 23 4 4 25 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">18 29 8 11 11 10 12 12 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 16 46 47 46 47 47 15 17 17 19 20 20 21 22 22 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 27 53 53 28 54 54 28 55 55 23 24 24 25 26 26 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">117.8097 117.5115 109.4002 111.1914 110.5115 109.765 111.1179 111.3108 109.4074 108.2859 112.7978 109.3117 109.6232 107.3395 109.5117 112.8418 108.2834 109.576 109.1327 107.4099 109.267 112.7608 108.3754 109.6439 109.4062 107.321 109.3303 108.2935 112.8185 109.1162 109.6343 107.5682 110.3789 108.9583 113.1126 108.3162 109.6278 106.2609 106.6588 114.3204 111.3418 109.7712 109.1379 105.5638 112.1861 110.3893 108.4569 109.2553 109.744 106.653 102.1721 109.4364 108.889 112.3855 112.9901 110.5701 112.9091 110.1813 108.38 109.7344 109.371 106.0202 123.0601 120.1804 116.7484 122.4095 117.6279 119.9556 125.8198 112.3081 121.872 120.5208 120.376 119.1011 120.6919 119.0751 120.2322 119.0442 121.7594 119.1963 119.0716 119.1665 121.7619 117.8996 120.8459 121.2543 117.6993 120.8998 121.4002 119.0662 119.255 121.6788 119.0317 121.7764 119.1919 118.3395 118.4344 123.2259 125.9692 112.1165 121.9143 110.4188 110.4279 101.773 111.944 110.9238 110.9169</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">18 18 18 14 14 29 29 28 28 28 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 13 13 46 46 47 47 3 3 15 15 16 16 20 20 16 16 19 19 2 2 22 22 2 2 21 21 17 17 48 48 17 17 49 49 18 18 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 22 22 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">14 14 14 18 18 28 28 29 29 29 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">12 44 45 21 22 25 26 56 57 58 9 30 31 9 30 31 10 32 33 10 32 33 13 38 39 13 38 39 7 34 35 7 34 35 8 36 37 8 36 37 14 40 41 14 40 41 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 15 42 43 15 42 43 15 42 43 2 44 45 2 44 45 2 44 45 16 46 47 16 46 47 16 46 47 3 17 3 17 3 17 19 20 19 20 23 48 23 48 24 49 24 49 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 28 54 28 54 28 55 28 55 1 24 1 24 1 23 1 23 4 26 4 26 4 25 4 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-177.9548 -58.6633 62.3029 -0.4307 179.6784 0.393 -179.6458 -62.3423 62.0021 179.8278 60.3382 179.3961 -61.9594 -177.3205 -58.2625 60.382 -60.1591 62.1833 -179.0596 177.0937 -60.5639 58.1932 78.0396 -163.1391 -45.2008 -160.2643 -41.443 76.4952 60.0543 -62.1439 179.198 -176.389 61.4129 -57.2453 -59.8508 -178.6337 62.4197 176.7055 57.9226 -61.024 93.4209 -28.093 -147.6115 -143.9103 94.5758 -24.9427 -60.1666 63.8849 -178.6693 -178.5877 -54.5363 62.9096 64.0113 -171.9372 -54.4914 59.7854 178.0559 -64.3742 -64.4861 53.7844 171.3543 178.1592 -63.5703 53.9996 62.9849 -59.1239 -175.6343 -56.2268 -178.3356 65.154 -171.771 66.1202 -50.3902 -172.415 70.3915 -55.5897 -48.0564 -165.25 68.7688 67.1915 -50.002 -175.9832 72.1282 -164.7867 -49.1946 -165.1197 -42.0346 73.5575 -48.5111 74.574 -169.8339 -1.8263 176.9606 -125.1593 53.6276 118.9336 -62.2796 -157.4879 21.5455 23.6883 -157.2783 179.7054 0.2358 0.6938 -178.7758 179.9375 -0.38 -1.0043 178.6782 -179.8864 0.184 -0.0053 -179.9349 179.8876 -0.1427 -0.0082 179.9614 -0.015 -179.8724 179.4613 -0.3961 0.6125 -179.7033 -179.0663 0.6178 0.016 -179.9648 179.9474 -0.0334 0.0106 179.9853 -179.9583 0.0165 179.7377 -0.3823 -0.4056 179.4745 179.9646 0.0846 0.2821 -179.5978 179.9439 -0.0138 -0.0757 179.9665 -179.9628 0.0003 0.0618 -179.9751</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">326</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 27028 NPrTT= 137199 LenC2= 17975 LenP2D= 54047.</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= 348 RedAO= T EigKep= 6.22D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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 10 out of a maximum of 326</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="316">2.65791 2.77827 2.66033 2.39625 2.66189 2.76294 2.80415 2.80586 2.80796 2.80552 2.80650 2.79990 2.90503 2.08834 2.11583 2.90467 2.11498 2.08953 2.11696 2.08882 2.08926 2.11513 2.92263 2.08751 2.11448 2.90076 2.10990 2.08802 2.91053 2.09171 2.08942 2.09374 2.09697 2.89062 2.09604 2.09861 2.84474 2.68655 2.68844 2.67031 2.68245 2.66455 2.06729 2.65897 2.06862 2.67912 2.06751 2.65030 2.06781 2.65718 2.06659 2.66038 2.06676 2.67055 2.06775 2.68315 2.06758 2.09437 2.09430 2.07887 2.05229 2.04440 1.91880 1.97644 1.96730 1.92113 1.97270 1.97324 1.92880 1.90697 1.93927 1.90325 1.90064 1.88406 1.92785 1.94714 1.89614 1.89629 1.90951 1.88622 1.92989 1.93809 1.90904 1.89938 1.90502 1.88153 1.92614 1.89721 1.94698 1.90917 1.89529 1.88844 1.96889 1.88437 1.94535 1.88987 1.90463 1.86705 1.93464 1.96703 1.90093 1.90234 1.88919 1.86701 1.95808 1.92406 1.88394 1.90538 1.91880 1.87155 1.85241 1.93108 1.91598 1.92245 1.94459 1.89742 1.98508 1.93895 1.88444 1.88701 1.90159 1.86268 2.11924 2.09452 2.06941 2.13824 2.06691 2.07803 2.17885 2.01376 2.09057 2.10857 2.10097 2.07364 2.11211 2.05898 2.11210 2.09460 2.11343 2.07515 2.09845 2.07193 2.11280 2.06120 2.12813 2.09385 2.05902 2.12929 2.09487 2.09434 2.07437 2.11448 2.09758 2.11431 2.07130 2.06748 2.06827 2.14743 2.18115 2.01120 2.09083 1.94486 1.94482 1.83708 1.90942 1.91313 1.91323 -3.14144 -1.05607 1.03812 0.00681 -3.13377 0.00057 -3.14023 -1.07241 1.06579 3.13834 1.00822 3.10245 -1.10376 -3.05702 -0.96280 1.11417 -1.01330 1.09780 -3.10783 3.04684 -1.12524 0.95231 1.30979 -2.88578 -0.84010 -2.78121 -0.69359 1.35209 1.00401 -1.10633 3.10241 -3.05432 1.11853 -0.95592 -1.00743 -3.10117 1.10114 3.05120 0.95746 -1.12341 1.43209 -0.70542 -2.77441 -2.65389 1.49178 -0.57721 -1.00893 1.12427 -3.10973 -3.10538 -0.97219 1.07700 1.12587 -3.02412 -0.97494 1.01720 3.10373 -1.12197 -1.12391 0.96262 3.02011 3.10368 -1.09299 0.96451 0.99937 -1.12812 3.11608 -1.08506 3.07063 1.03165 -3.11145 1.04424 -0.99475 -3.07755 1.11463 -0.99255 -0.90285 -2.99386 1.18215 1.12189 -0.96912 -3.07630 1.32521 -2.82418 -0.78734 -2.81986 -0.68606 1.35078 -0.77135 1.36244 -2.88390 0.03365 -3.11128 -2.12856 1.00970 2.13658 -1.00835 -3.10607 0.03461 0.03881 -3.10370 3.14074 0.00359 0.00007 -3.13708 3.14138 -0.00020 -0.00109 3.14051 -3.13865 0.00588 0.00189 -3.13676 3.13924 -0.00194 -0.00140 3.14061 0.00077 -3.13893 3.13799 -0.00171 0.00122 -3.14091 -3.14039 0.00067 -0.00105 -3.14112 3.13767 -0.00240 0.00005 -3.14149 3.14122 -0.00032 -3.14149 -0.00064 -0.00175 3.13910 3.14050 -0.00034 -0.00057 -3.14142 -3.14106 -0.00030 -0.00103 3.13974 -3.14154 0.00080 0.00000 -3.14085</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000013 0.005478 0.001553</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.570668e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">27 14 18 16 28 29 7 8 11 9 10 12 9 30 31 10 32 33 34 35 36 37 13 38 39 14 40 41 15 42 43 44 45 16 46 47 17 19 20 21 22 23 48 24 49 25 50 26 51 27 52 27 53 28 54 28 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4064 1.4702 1.4077 1.268 1.4086 1.4621 1.4839 1.4848 1.4859 1.4846 1.4851 1.4816 1.5373 1.1051 1.1196 1.5371 1.1192 1.1057 1.1202 1.1054 1.1056 1.1193 1.5466 1.1046 1.1189 1.5351 1.1165 1.1049 1.5402 1.1069 1.1057 1.1079 1.1097 1.5296 1.1091 1.1106 1.5055 1.4217 1.4227 1.413 1.4195 1.41 1.094 1.4071 1.0947 1.4177 1.0941 1.4025 1.0942 1.4061 1.0936 1.4078 1.0937 1.4132 1.0942 1.4199 1.0941 1.1083 1.1083 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 28 7 7 8 9 9 10 5 5 5 9 9 30 5 5 5 10 10 32 6 6 6 7 7 34 6 6 6 8 8 36 5 5 5 13 13 38 6 6 6 14 14 40 11 11 11 15 15 42 2 2 2 12 12 44 13 13 13 16 16 46 3 3 15 16 16 19 2 2 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 1 1 23 4 4 25 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">18 29 8 11 11 10 12 12 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 16 46 47 46 47 47 15 17 17 19 20 20 21 22 22 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 27 53 53 28 54 54 28 55 55 23 24 24 25 26 26 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">117.5819 117.1293 109.9442 113.2422 112.7207 110.0786 113.0251 113.0542 110.5111 109.2611 111.1117 109.0497 108.8971 107.9499 110.4576 111.5644 108.643 108.6514 109.4011 108.0726 110.5776 111.0486 109.3802 108.818 109.149 107.8046 110.3584 108.701 111.5554 109.3888 108.5904 108.2009 112.8045 107.9687 111.4684 108.2763 109.1221 106.9788 110.8594 112.7065 108.9155 108.9907 108.2323 106.9693 112.1923 110.2384 107.9388 109.1661 109.944 107.234 106.1332 110.6336 109.7774 110.156 111.4186 108.7157 113.7393 111.0893 107.9704 108.132 108.9411 106.7227 121.4248 120.0092 118.5659 122.5199 118.4224 119.0577 124.8321 115.3841 119.7838 120.8141 120.3804 118.8051 121.0171 117.9721 121.0108 120.0108 121.0862 118.9028 120.2304 118.7093 121.0604 118.1021 121.9304 119.9674 117.9772 121.9977 120.0251 119.9957 118.8561 121.1482 120.1807 121.1458 118.6734 118.4624 118.5059 123.0317 124.9657 115.2358 119.7985 111.431 111.4281 105.2579 109.4034 109.6147 109.6202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">18 18 18 14 14 29 29 28 28 28 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 13 13 46 46 47 47 3 3 15 15 16 16 20 20 16 16 19 19 2 2 22 22 2 2 21 21 17 17 48 48 17 17 49 49 18 18 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 22 22 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">14 14 14 18 18 28 28 29 29 29 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">12 44 45 21 22 25 26 56 57 58 9 30 31 9 30 31 10 32 33 10 32 33 13 38 39 13 38 39 7 34 35 7 34 35 8 36 37 8 36 37 14 40 41 14 40 41 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 15 42 43 15 42 43 15 42 43 2 44 45 2 44 45 2 44 45 16 46 47 16 46 47 16 46 47 3 17 3 17 3 17 19 20 19 20 23 48 23 48 24 49 24 49 25 50 25 50 26 51 26 51 27 52 27 52 27 53 27 53 28 54 28 54 28 55 28 55 1 24 1 24 1 23 1 23 4 26 4 26 4 25 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-179.9279 -60.4418 59.542 0.354 -179.5884 0.005 -179.9423 -61.4287 61.0811 179.8287 57.7615 177.7528 -63.2436 -175.1525 -55.1612 63.8424 -58.0579 62.9032 -178.0597 174.565 -64.4738 54.5633 75.0013 -165.3952 -48.1742 -159.3864 -39.7829 77.4381 57.5189 -63.3889 177.7502 -175.0087 64.0835 -54.7774 -57.7169 -177.6798 63.0932 174.8269 54.864 -64.363 82.1136 -40.3623 -158.9062 -151.9932 85.5309 -33.013 -57.7959 64.4286 -178.1655 -177.9142 -55.6896 61.7163 64.5167 -173.2587 -55.8528 58.2783 177.8259 -64.287 -64.4017 55.1458 173.0329 177.8233 -62.6292 55.2579 57.212 -64.6792 178.496 -62.2136 175.8952 59.0704 -178.3173 59.7915 -57.0333 -176.3081 63.8938 -56.8465 -51.6973 -171.4954 67.7643 64.3007 -55.4974 -176.2378 75.9365 -161.7883 -45.0897 -161.5625 -39.2874 77.4113 -44.1887 78.0865 -165.2149 1.8685 -178.3097 -122.0242 57.7976 122.3502 -57.828 -177.9388 2.0137 2.2369 -177.8107 179.9567 0.2189 0.0045 -179.7333 179.983 -0.0166 -0.0629 179.9375 -179.8309 0.3411 0.1091 -179.719 179.8614 -0.1128 -0.0841 179.9417 0.0439 -179.8487 179.7858 -0.1068 0.0694 -179.9649 -179.931 0.0347 -0.0577 -179.9702 179.7741 -0.1384 0.0074 -179.9926 179.9809 -0.019 -179.9983 -0.0372 -0.1036 179.8575 179.9422 -0.0189 -0.0243 -179.9853 -179.9642 -0.0191 -0.0538 179.8913 -180.0054 0.0443 -0.0055</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.776789"
                                 y3="3.364451"
                                 z3="-0.665107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.392478"
                                 y3="0.897225"
                                 z3="-0.010997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.707479"
                                 y3="-1.839311"
                                 z3="0.99647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-9.82955"
                                 y3="0.219334"
                                 z3="-0.522473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.647654"
                                 y3="-1.496055"
                                 z3="0.373765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.050204"
                                 y3="-0.439691"
                                 z3="0.587944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.536243"
                                 y3="-2.011224"
                                 z3="-0.492179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.086499"
                                 y3="-1.050447"
                                 z3="1.692567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.490759"
                                 y3="-0.886664"
                                 z3="-0.730423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.056302"
                                 y3="0.073449"
                                 z3="1.460662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.704716"
                                 y3="-2.540995"
                                 z3="0.578308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.116774"
                                 y3="0.592484"
                                 z3="0.398864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.606102"
                                 y3="-2.642405"
                                 z3="-0.665614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.456046"
                                 y3="-0.16003"
                                 z3="0.359552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.371619"
                                 y3="-1.342194"
                                 z3="-0.933037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.47893"
                                 y3="-1.096356"
                                 z3="0.063782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.330241"
                                 y3="0.118303"
                                 z3="-0.15883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.730862"
                                 y3="0.570854"
                                 z3="-0.097437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.87908"
                                 y3="1.229371"
                                 z3="-0.885834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.616654"
                                 y3="0.126294"
                                 z3="0.409749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.279545"
                                 y3="-0.690605"
                                 z3="0.130295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.533441"
                                 y3="1.68218"
                                 z3="-0.456885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.703253"
                                 y3="2.342764"
                                 z3="-1.063878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.462812"
                                 y3="1.222992"
                                 z3="0.241686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.667175"
                                 y3="-0.864329"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.899122"
                                 y3="1.510848"
                                 z3="-0.585595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.980937"
                                 y3="2.308693"
                                 z3="-0.496078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.456111"
                                 y3="0.228822"
                                 z3="-0.354013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-10.520323"
                                 y3="-1.03238"
                                 z3="-0.306426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.969732"
                                 y3="-2.325138"
                                 z3="-1.465615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.025243"
                                 y3="-2.897401"
                                 z3="-0.055698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.611778"
                                 y3="-1.879369"
                                 z3="2.261948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.92141"
                                 y3="-0.657192"
                                 z3="2.311739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.013113"
                                 y3="-0.058292"
                                 z3="-1.298197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.325605"
                                 y3="-1.274856"
                                 z3="-1.351487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.380524"
                                 y3="0.373895"
                                 z3="2.437264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.565306"
                                 y3="0.964243"
                                 z3="1.032461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.339578"
                                 y3="-2.249059"
                                 z3="1.448666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.287633"
                                 y3="-3.541705"
                                 z3="0.819383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.002659"
                                 y3="1.205603"
                                 z3="-0.52176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.131139"
                                 y3="1.318225"
                                 z3="1.240635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.004448"
                                 y3="-2.901837"
                                 z3="-1.557701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.323607"
                                 y3="-3.475275"
                                 z3="-0.512673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.736237"
                                 y3="-0.569818"
                                 z3="1.343439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.484613"
                                 y3="-0.947819"
                                 z3="-0.410336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.78716"
                                 y3="-1.34764"
                                 z3="-1.959952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.64687"
                                 y3="-0.49339"
                                 z3="-0.898358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.874369"
                                 y3="1.238613"
                                 z3="-1.313237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.946242"
                                 y3="-0.740444"
                                 z3="0.993275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.6632"
                                 y3="-1.540349"
                                 z3="0.406552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.058754"
                                 y3="2.6476"
                                 z3="-0.623747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.357588"
                                 y3="3.209148"
                                 z3="-1.625653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.461435"
                                 y3="1.230785"
                                 z3="0.676459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.09795"
                                 y3="-1.84461"
                                 z3="0.176761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.557035"
                                 y3="2.334158"
                                 z3="-0.859471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.179664"
                                 y3="-1.78481"
                                 z3="-1.023183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.392564"
                                 y3="-1.36537"
                                 z3="0.727418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.563062"
                                 y3="-0.749272"
                                 z3="-0.501003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H29FN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.2561031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29FN2O3/c1-28-21-8-10-22(11-9-21)29-18-17-26-15-13-25(14-16-26)12-2-3-23(27)19-4-6-20(24)7-5-19/h4-11H,2-3,12-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,13,15,19,20,23,24,25,26,21,22,11,7,8,9,10,12,14,17,27,28,18,16,1,5,6,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:58FOO1ONNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s2s12;s13;s3s15;s16;s2;s17;s17;s18;s18;s19;s20;s21;s22;s1s23s24;s4s25s26;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4402878 0.0341144 0.0324116</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.08626 -0.05698 -0.03104 -0.00842 -0.00482 0.05302 0.05870 0.06280 0.07789 0.07831 0.08411 0.08821 0.09486 0.09721 0.09791 0.10092 0.10265 0.11314 0.11626 0.11926 0.12351 0.12915 0.13068 0.13335 0.13741 0.13905 0.14237 0.14912 0.15032 0.15317 0.15432 0.15992 0.16185 0.16393 0.16620 0.16733 0.17315 0.17538 0.18097 0.18456 0.18708 0.19537 0.19727 0.20038 0.20204 0.20319 0.20599 0.20838 0.21102 0.21253 0.21870 0.22371 0.23029 0.23262 0.23818 0.24460 0.24892 0.25165 0.25514 0.26119 0.26867 0.27542 0.28138 0.28470 0.29043 0.29245 0.29650 0.30330 0.30460 0.30829 0.31117 0.31449 0.31712 0.32203 0.32868 0.33559 0.33902 0.34263 0.34489 0.34973 0.35138 0.35471 0.36029 0.36503 0.36907 0.37067 0.37219 0.37600 0.37990 0.38512 0.38637 0.39205 0.39511 0.39872 0.40079 0.40485 0.40897 0.40967 0.41724 0.42061 0.42299 0.43047 0.43792 0.44107 0.44594 0.44653 0.45099 0.46392 0.47343 0.47745 0.48391 0.48632 0.48961 0.49524 0.50090 0.50487 0.51124 0.51747 0.53151 0.53370 0.54275 0.56271 0.57593 0.59289 0.60048 0.61164 0.62554 0.63120 0.63742 0.64292 0.65726 0.66365 0.66685 0.66882 0.69426 0.71427 0.73075 0.74174 0.75616 0.76908 0.77805 0.78285 0.78751 0.80615 0.82702 0.84056 0.84771 0.86378 0.86771 0.87554 0.87643 0.88227 0.88941 0.89673 0.91103 0.92081 0.92445 0.92600 0.93517 0.93921 0.94511 0.95113 0.95418 0.96161 0.97058 0.98501 0.99335 1.00369 1.01175 1.01405 1.03097 1.03320 1.04418 1.04673 1.06078 1.07753 1.08867 1.09258 1.09881 1.10655 1.11465 1.12073 1.12241 1.12488 1.14586 1.15287 1.15785 1.18123 1.18757 1.19331 1.20226 1.21961 1.22256 1.22667 1.24882 1.26191 1.29846 1.31110 1.33950 1.35009 1.37344 1.41692 1.43245 1.46165 1.49163 1.50368 1.54404 1.60980 1.67131 1.76248 1.86669 1.93443 22.27561 22.27788 22.47100 22.49186 22.52340 22.53250 22.54055 22.54955 22.56277 22.57758 22.57890 22.58219 22.60519 22.63523 22.64495 22.65849 22.67252 22.67364 22.68252 22.69393 22.72831 22.77460 22.79770 31.53601 31.54444 41.54685 41.56043 41.60267 52.98365</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7161 -1.9065 -1.0708</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3009</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.6105 -170.6291 -172.1325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.7679 -7.9885 2.5756</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8198 3.1616 1.6582 17.7679 -7.9885 2.5756</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-213.6681 53.1718 21.4971 -84.9243 -199.5451 31.9025 16.3895 23.7133 -10.1709 21.0087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-34521.8199 -2541.7454 -774.5275 748.1250 116.4619 -591.9101 144.1385 -80.9245 165.4087 -6733.4217 -6466.8254 -545.9721 165.2493 -28.7494 -110.5044</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>
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                                 id="a1"
                                 x3="8.305136"
                                 y3="3.709869"
                                 z3="-0.969858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.298257"
                                 y3="1.079896"
                                 z3="0.290806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.868014"
                                 y3="-1.943208"
                                 z3="0.830442">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-9.788182"
                                 y3="0.297569"
                                 z3="-0.721349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.679754"
                                 y3="-1.678913"
                                 z3="0.564371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.941401"
                                 y3="-0.451459"
                                 z3="0.845062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.537252"
                                 y3="-2.096935"
                                 z3="-0.285286">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.18446"
                                 y3="-1.202857"
                                 z3="1.880715">
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                                 id="a9"
                                 x3="-0.450311"
                                 y3="-0.933485"
                                 z3="-0.470476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.202967"
                                 y3="-0.034634"
                                 z3="1.694917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="2.73002"
                                 y3="-2.722504"
                                 z3="0.689606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.986484"
                                 y3="0.592089"
                                 z3="0.726576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.594853"
                                 y3="-2.858606"
                                 z3="-0.585308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.363929"
                                 y3="-0.039245"
                                 z3="0.480556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.272223"
                                 y3="-1.530875"
                                 z3="-0.973273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.473547"
                                 y3="-1.173233"
                                 z3="-0.096527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.193838"
                                 y3="0.122982"
                                 z3="-0.356287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.648902"
                                 y3="0.767145"
                                 z3="0.046642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.771949"
                                 y3="1.045473"
                                 z3="-1.352354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.339198"
                                 y3="0.430458"
                                 z3="0.429559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.174279"
                                 y3="-0.542771"
                                 z3="-0.022499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.507837"
                                 y3="1.882048"
                                 z3="-0.138511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.473313"
                                 y3="2.250123"
                                 z3="-1.564663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.053746"
                                 y3="1.626516"
                                 z3="0.232743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.554649"
                                 y3="-0.740561"
                                 z3="-0.278371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.873507"
                                 y3="1.687008"
                                 z3="-0.39113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.59992"
                                 y3="2.510489"
                                 z3="-0.764537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.405522"
                                 y3="0.372515"
                                 z3="-0.463093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-10.37984"
                                 y3="-1.036974"
                                 z3="-0.80276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.914852"
                                 y3="-2.410599"
                                 z3="-1.275376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.00583"
                                 y3="-2.964933"
                                 z3="0.167714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.666757"
                                 y3="-2.01899"
                                 z3="2.445084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.048433"
                                 y3="-0.864592"
                                 z3="2.482172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.061005"
                                 y3="-0.111832"
                                 z3="-1.034727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.307027"
                                 y3="-1.278286"
                                 z3="-1.077892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.184273"
                                 y3="0.279858"
                                 z3="2.681565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.756263"
                                 y3="0.828203"
                                 z3="1.245295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.391439"
                                 y3="-2.44139"
                                 z3="1.528498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.288747"
                                 y3="-3.719466"
                                 z3="0.941346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.772524"
                                 y3="1.325879"
                                 z3="-0.087319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.031587"
                                 y3="1.162779"
                                 z3="1.671637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.975663"
                                 y3="-3.211702"
                                 z3="-1.432121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.361933"
                                 y3="-3.632001"
                                 z3="-0.39552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.663214"
                                 y3="-0.654216"
                                 z3="1.352216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.35936"
                                 y3="-0.682039"
                                 z3="-0.423957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.609092"
                                 y3="-1.548519"
                                 z3="-2.029866">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.514194"
                                 y3="-0.723228"
                                 z3="-0.892996">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.891622"
                                 y3="0.832896"
                                 z3="-1.966012">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.647692"
                                 y3="-0.291839"
                                 z3="1.192052">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.082571"
                                 y3="2.888587"
                                 z3="-0.08036">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.163525"
                                 y3="2.973672"
                                 z3="-2.323913">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.936492"
                                 y3="1.87873"
                                 z3="0.827134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.94144"
                                 y3="-1.762965"
                                 z3="-0.327437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.548971"
                                 y3="2.535405"
                                 z3="-0.536255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.934462"
                                 y3="-1.627738"
                                 z3="-1.627958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.263678"
                                 y3="-1.590203"
                                 z3="0.150486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.44811"
                                 y3="-0.868257"
                                 z3="-1.004128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H29FN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.2561031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29FN2O3/c1-28-21-8-10-22(11-9-21)29-18-17-26-15-13-25(14-16-26)12-2-3-23(27)19-4-6-20(24)7-5-19/h4-11H,2-3,12-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,13,15,19,20,23,24,25,26,21,22,11,7,8,9,10,12,14,17,27,28,18,16,1,5,6,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:58FOO1ONNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s2s12;s13;s3s15;s16;s2;s17;s17;s18;s18;s19;s20;s21;s22;s1s23s24;s4s25s26;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3639836 0.0353491 0.0333027</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= 292 295 295 296 298 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 27028 NPrTT= 137199 LenC2= 18044 LenP2D= 54090.</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= 348 RedAO= T EigKep= 6.25D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 298 299 303 303 303 MxSgAt= 58 MxSgA2= 58.</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">-1326.64959625797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.80595676338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156360505415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.98647122283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180514459446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1323.96960172313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.016869499699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.75867665766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.789074934527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.07298371784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314307060180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08815524250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015171524657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08904066845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000885425953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08937800688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337338435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946009147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082084586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08945772183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002369641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946432135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006599520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946798711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003665757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946842441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000437306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946844025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946844054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946844054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08946844057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1327.08946844</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.321547180884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.038514424472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.919321944948e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386154 IEndB=      386154 NGot=   402653184 MDV=   402405123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402405123 LenY=   402283578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.81728945e-01 -7.50080662e-01 -4.21298178e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035188531 0.046706459 -0.007472501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008187506 0.002632636 0.000582649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014378316 -0.049237933 0.057116117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009947104 0.003636009 -0.002059351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054252 -0.012993592 0.010649049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010455554 0.017145726 -0.003957034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005312810 0.009065105 -0.006701591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005028451 0.010336269 -0.004811610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689580 -0.009862588 0.005610641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627135 -0.010342513 0.005853654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005189941 0.008780580 0.001305886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001029568 -0.014328072 0.006886736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001979773 -0.006884116 -0.000307935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001758746 0.017894652 -0.003035388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012139204 -0.000352319 -0.007478566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007550551 0.046097089 -0.050872709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004081112 -0.008823790 0.003626681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309504 0.014111420 -0.003461855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008087099 0.001762352 -0.006815031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005677024 -0.006317140 0.006708639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298996 -0.004161624 0.001414860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654132 -0.001197367 0.000515901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506408 0.002079675 -0.001953143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554520 -0.003798586 0.003181491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002539325 -0.005189578 0.000899866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001592245 -0.000746012 -0.000037310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022545718 -0.028521577 0.003966155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429548 0.013615616 -0.003740654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008390463 0.011034413 -0.003684489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001827104 0.001492589 0.002481653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744897 -0.001107432 0.003941165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002338898 -0.002822452 -0.000880248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001642313 -0.001139418 -0.002347901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002079584 0.003284794 0.000934198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654636 0.000511597 0.001491741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455211 -0.001164489 -0.002799338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649645 0.001263531 -0.003299178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005156764 -0.000516699 -0.005825588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641460 -0.002207066 0.000104456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062189 -0.002812192 -0.001882793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790648 -0.005595972 -0.000886785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207636 -0.000185360 0.000414489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987180 0.001531720 -0.000020960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003308822 -0.003483151 0.002732305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003639343 -0.004989869 -0.000908639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002200655 0.001800226 0.000675170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001653948 -0.003818079 0.000393374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095777 -0.000095654 -0.000833625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535713 -0.000168432 -0.000635908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003916410 -0.003903976 0.001338405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002623746 0.002261132 -0.000205023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434275 0.003898278 -0.000973694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003249622 0.002601986 -0.000100097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002980285 -0.005091026 0.000830857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003001025 0.001274844 -0.000663070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000872624 -0.009132665 -0.003518240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000432503 -0.006515217 0.007289519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004145287 -0.007312745 0.001224598</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057116117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010665192</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10981035212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10982617729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015825179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11003990651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213729212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004253203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002625518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004333540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000803373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004589968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002564283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004611312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004612810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004612860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004612872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.11004612870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1327.11004613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.320558975837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.014877284254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.907981322146e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386154 IEndB=      386154 NGot=   402653184 MDV=   402405123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402405123 LenY=   402283578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-24.286570 -18.786021 -18.784119 -18.757403 -13.994310 -13.990204 -10.008133 -9.993123 -9.956109 -9.955706 -9.949179 -9.947624 -9.936709 -9.933780 -9.932438 -9.932285 -9.930070 -9.923448 -9.922188 -9.920209 -9.919872 -9.917967 -9.914713 -9.906355 -9.905727 -9.904616 -9.901673 -9.901326 -9.896025 -1.115555 -0.961164 -0.960069 -0.952081 -0.860588 -0.824057 -0.805845 -0.771048 -0.725377 -0.707765 -0.705841 -0.697704 -0.692361 -0.681143 -0.668836 -0.645225 -0.623144 -0.605156 -0.583881 -0.582300 -0.575543 -0.562073 -0.541635 -0.531808 -0.522425 -0.505439 -0.494428 -0.486585 -0.482777 -0.463735 -0.452431 -0.444180 -0.437212 -0.434958 -0.430213 -0.423110 -0.418803 -0.413012 -0.408402 -0.407933 -0.404573 -0.403599 -0.402770 -0.399657 -0.390329 -0.382589 -0.381646 -0.377632 -0.368647 -0.365727 -0.354910 -0.353532 -0.351035 -0.347660 -0.344861 -0.340619 -0.334674 -0.324178 -0.320783 -0.317263 -0.316086 -0.309804 -0.307055 -0.303030 -0.302152 -0.291708 -0.287909 -0.282518 -0.279975 -0.272597 -0.254115 -0.240410 -0.238207 -0.224086 -0.207567 -0.172816 -0.169571 -0.168290 -0.100485 -0.063133 -0.036359 -0.013992 -0.011803 0.038121 0.044873 0.050313 0.075128 0.077025 0.083819 0.084945 0.090013 0.092300 0.094155 0.097682 0.101990 0.107003 0.111090 0.112487 0.121693 0.126904 0.130289 0.130934 0.135098 0.137120 0.140663 0.143809 0.146218 0.149183 0.151546 0.157474 0.159350 0.160621 0.161891 0.166643 0.169000 0.170445 0.173275 0.178527 0.185597 0.191645 0.191812 0.195862 0.197745 0.199307 0.203109 0.205755 0.209174 0.210575 0.217861 0.222261 0.226339 0.233737 0.236324 0.238805 0.242710 0.248048 0.251097 0.255769 0.259579 0.264469 0.272717 0.277329 0.286565 0.289877 0.296091 0.297703 0.303136 0.305404 0.307271 0.309007 0.314486 0.321621 0.323075 0.330843 0.337324 0.340688 0.341892 0.345073 0.350387 0.353861 0.354523 0.360917 0.363346 0.366118 0.372127 0.373802 0.375453 0.378207 0.381216 0.387063 0.390608 0.394173 0.398463 0.401286 0.403733 0.408559 0.409883 0.418006 0.420252 0.424179 0.432029 0.434494 0.437746 0.438346 0.443489 0.461552 0.464944 0.471414 0.476747 0.477866 0.480344 0.486568 0.498341 0.499791 0.502670 0.510894 0.519322 0.527645 0.540974 0.547445 0.567834 0.594404 0.597432 0.605690 0.609869 0.619885 0.623874 0.638757 0.647480 0.649962 0.650371 0.663895 0.685165 0.710009 0.722560 0.737957 0.749399 0.766292 0.782445 0.786056 0.796205 0.817009 0.826498 0.840815 0.846323 0.857980 0.863545 0.870045 0.877016 0.880378 0.885095 0.895037 0.909680 0.912643 0.916657 0.923529 0.930441 0.937654 0.942117 0.946714 0.956442 0.961950 0.965674 0.979155 0.991117 1.000923 1.009278 1.016630 1.027204 1.034231 1.035132 1.043449 1.045780 1.074075 1.079211 1.085784 1.092601 1.097508 1.101093 1.116663 1.123672 1.135710 1.148120 1.150125 1.164461 1.179521 1.184870 1.194711 1.209014 1.213799 1.221334 1.235373 1.251424 1.261401 1.289227 1.304031 1.320992 1.339465 1.378299 1.408175 1.428495 1.458558 1.482937 1.513863 1.548558 1.608433 1.687242 1.754292 1.844302 1.915062 22.268883 22.274055 22.461765 22.486547 22.514877 22.530487 22.533021 22.544117 22.556257 22.571620 22.576053 22.577670 22.605977 22.627327 22.639530 22.655749 22.667218 22.671102 22.676482 22.688902 22.712776 22.753913 22.780555 31.535334 31.544374 41.545494 41.551774 41.586016 52.976335</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">37.167841 29.116630 29.116162 29.117044 22.049427 22.049332 15.957628 15.955999 15.957076 15.957086 15.958198 15.958399 15.954470 15.954206 15.953467 15.954278 15.954608 15.957146 15.957498 15.957681 15.957377 15.957515 15.958253 15.955055 15.954553 15.955325 15.954524 15.955160 15.957405 3.670044 2.528466 2.528874 2.613652 1.658144 1.800514 1.571978 1.582170 1.541107 1.631702 1.661406 1.655500 1.457417 1.606228 1.676567 1.622861 1.714945 1.679772 1.521892 1.548730 1.622537 1.525807 1.586763 1.457635 1.579848 1.322170 1.406103 1.811413 1.589150 1.550787 1.485396 1.455009 1.213154 1.361652 1.438441 1.070125 1.278566 1.221825 1.150888 1.151699 1.883292 1.281854 1.322382 1.278771 1.571537 1.307348 1.335866 1.404117 1.327212 1.801543 1.532574 1.483739 1.298822 1.602738 2.114266 1.287704 1.351574 1.347410 1.539350 1.705020 1.737639 1.193424 1.480773 1.485323 1.423462 1.415273 1.593114 1.463734 2.053158 2.004557 1.152601 1.864811 1.715635 1.217670 2.322006 1.784231 1.794707 1.639976 1.847879 1.397587 1.382576 1.862026 1.765740 2.430944 1.960524 1.905964 1.151392 1.266745 1.293902 1.244745 1.762875 1.482441 1.272512 1.220124 1.227495 1.332499 1.795993 1.416389 1.165634 1.487929 1.318376 1.310019 1.297542 1.442451 1.308958 1.398340 1.348924 1.423726 1.318670 1.470659 1.350461 1.387238 1.467820 1.417214 1.335456 1.192858 1.454994 1.576303 1.673560 1.340360 1.357443 1.462301 1.510055 1.434540 1.312987 1.306518 1.341427 1.161578 1.556920 1.417495 1.318053 1.109327 1.567894 1.695716 1.810199 1.830067 1.676032 1.380139 1.572832 1.448868 1.625861 1.539095 1.564706 1.280493 1.579481 1.852677 1.409770 1.641594 1.479840 1.389092 1.509031 1.680906 1.708275 1.801782 1.660856 1.639331 1.709400 1.706146 1.796161 1.867863 1.790765 2.164090 1.982710 2.066693 1.739580 1.494804 1.624232 1.583086 2.036456 1.615972 1.779800 1.820614 2.005173 1.886708 1.784582 1.775563 2.297821 1.758583 1.796516 1.800783 1.904112 2.394350 2.161877 2.261634 2.165899 1.913169 2.167367 2.316888 1.740407 2.293269 2.035723 2.228003 2.157373 1.639745 2.167572 2.437250 2.146532 1.869686 2.236180 2.110898 2.194182 3.130459 2.425649 2.287858 2.492417 2.361052 2.742454 1.974723 2.601407 2.275654 2.081786 1.938957 2.133733 2.301513 2.657989 2.279782 2.270721 2.391214 2.668293 2.479997 2.483351 2.465845 2.640925 2.687244 2.724059 2.844524 2.796117 2.917413 2.736351 2.817026 3.188818 2.830287 2.750310 2.929351 2.799106 2.800475 2.958998 2.780920 2.932012 2.836493 2.937614 2.879708 2.912997 2.956350 2.913405 2.748424 2.945151 2.877962 2.987365 2.936802 2.928986 2.500996 3.060889 2.568680 2.684055 2.719952 2.664526 3.178706 2.653668 2.776246 2.844740 2.752887 2.718303 2.865433 2.772252 2.608454 2.697340 2.805077 2.750144 2.728980 2.906680 2.779869 2.958642 2.664355 2.740902 2.731112 2.779432 2.752111 2.884163 3.013156 2.931655 2.923518 3.036852 3.104798 3.904947 3.851484 5.073422 5.345998 5.417081 6.418021 57.408673 57.409055 57.410257 57.402947 57.391854 57.404790 57.408264 57.407368 57.405541 57.408144 57.408235 57.414161 57.381856 57.392359 57.397159 57.387444 57.394545 57.385157 57.391662 57.383628 57.397128 57.381310 57.382805 80.072922 80.072592 105.844127 105.843533 105.839549 135.435124</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.320558975837D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8047.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T23:18:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="348">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="348">1.13092 0.86136 1.02435 0.90454 1.31836 1.23253 1.39745 0.42607 0.37804 0.49023 1.13228 0.85938 0.94124 0.90274 0.99561 1.15808 1.29786 0.18210 0.34590 0.44980 1.13244 0.85923 0.97131 0.84867 1.18809 1.14813 1.07194 0.39615 0.31403 0.26057 1.13229 0.85938 0.94331 0.89299 1.02127 1.12005 1.30802 0.21826 0.29601 0.47369 1.15953 0.83074 0.83827 0.78531 0.94132 1.07990 0.95055 0.12621 0.27459 0.11905 1.15952 0.83076 0.83814 0.77934 0.94093 1.08083 0.95436 0.13119 0.27519 0.10523 1.17434 0.81415 0.73120 0.63427 0.84423 0.89095 0.89340 0.07214 0.14718 0.15253 1.17435 0.81415 0.73189 0.63009 0.90657 0.89931 0.81856 0.14840 0.13246 0.11213 1.17435 0.81414 0.73214 0.63730 0.90497 0.90157 0.81810 0.13721 0.15577 0.11257 1.17435 0.81416 0.73249 0.63460 0.84590 0.89220 0.88517 0.09962 0.15778 0.14916 1.17435 0.81417 0.73111 0.63603 0.84943 0.86537 0.90929 0.11070 0.14718 0.13068 1.17434 0.81411 0.73273 0.65628 0.82047 0.85516 0.95437 0.04536 0.12140 0.20054 1.17428 0.81417 0.72230 0.64527 0.89416 0.88047 0.88921 0.16037 0.14274 0.11966 1.17444 0.81405 0.75214 0.61638 0.80502 0.82583 0.95173 0.05528 0.10349 0.21655 1.17421 0.81413 0.72332 0.64827 0.89601 0.90478 0.89813 0.12940 0.14367 0.18399 1.17456 0.81373 0.79297 0.32083 0.83957 0.83710 0.81904 0.11018 0.08544 0.08669 1.17432 0.81382 0.75272 0.45901 0.90113 0.89420 0.83265 -0.11509 -0.09620 0.07492 1.17439 0.81405 0.77571 0.27199 0.77519 0.95054 0.83754 -0.05483 -0.07610 0.17502 1.17437 0.81398 0.75397 0.55039 0.92720 0.89763 0.79888 0.17666 0.02115 0.19187 1.17439 0.81399 0.75541 0.54792 0.90090 0.91655 0.79687 0.06681 0.16434 0.19510 1.17427 0.81412 0.74374 0.52673 0.92344 0.91592 0.82007 0.05126 0.11833 0.27569 1.17433 0.81409 0.75108 0.53472 0.92617 0.92321 0.78818 0.04680 0.16694 0.23578 1.17431 0.81411 0.74826 0.54066 0.88946 0.92711 0.83304 0.07942 0.18176 0.22703 1.17431 0.81411 0.74927 0.54405 0.93352 0.88889 0.82596 0.18983 0.06772 0.20832 1.17427 0.81409 0.74317 0.52562 0.91583 0.92399 0.81824 0.04507 0.13412 0.27166 1.17434 0.81409 0.75219 0.52737 0.93513 0.91199 0.78891 0.06800 0.12149 0.23951 1.17446 0.81395 0.78833 0.26945 0.86475 0.78277 0.87213 -0.01839 0.01397 0.09702 1.17441 0.81404 0.77558 0.29307 0.76554 0.95469 0.83702 -0.02770 -0.08848 0.18561 1.17432 0.81429 0.75120 0.67799 0.90331 0.78345 0.96665 0.18931 0.09675 0.18297 0.51516 0.28740 0.51164 0.29218 0.51197 0.29360 0.51354 0.27634 0.51220 0.29118 0.51502 0.28316 0.51403 0.27862 0.51291 0.29698 0.50943 0.24013 0.51590 0.28965 0.51164 0.27409 0.51209 0.26437 0.51596 0.28002 0.50928 0.26950 0.51624 0.26208 0.51842 0.26467 0.50832 0.24675 0.49941 0.24602 0.51744 0.23821 0.51014 0.21498 0.51968 0.22905 0.51464 0.23002 0.51188 0.22774 0.51155 0.22599 0.51916 0.23832 0.51406 0.22979 0.51750 0.26306 0.51741 0.26271 0.51461 0.24316</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        z3="-0.72134869"/>
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                        x3="1.67975378"
                        y3="-1.6789127"
                        z3="0.56437102"/>
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                        x3="-0.94140101"
                        y3="-0.45145907"
                        z3="0.84506209"/>
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                        x3="0.53725244"
                        y3="-2.09693507"
                        z3="-0.28528575"/>
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                        y3="-1.20285739"
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                        x3="-0.45031137"
                        y3="-0.93348543"
                        z3="-0.47047571"/>
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                        x3="0.20296676"
                        y3="-0.034634"
                        z3="1.69491672"/>
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                        x3="2.73001955"
                        y3="-2.72250397"
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                        x3="-1.98648428"
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                        x3="3.59485326"
                        y3="-2.85860581"
                        z3="-0.58530758"/>
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                        x3="-3.36392901"
                        y3="-0.03924505"
                        z3="0.4805556"/>
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                        y3="-1.5308748"
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                        y3="-1.17323256"
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                        z3="-0.35628693"/>
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                        x3="-6.50783719"
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                        x3="6.47331335"
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                        z3="-1.56466298"/>
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                        id="a58"
                        x3="-11.44811008"
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                        z3="-1.00412755"/>
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               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.2561031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H29FN2O3/c1-28-21-8-10-22(11-9-21)29-18-17-26-15-13-25(14-16-26)12-2-3-23(27)19-4-6-20(24)7-5-19/h4-11H,2-3,12-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,13,15,19,20,23,24,25,26,21,22,11,7,8,9,10,12,14,17,27,28,18,16,1,5,6,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:58FOO1ONNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s2s12;s13;s3s15;s16;s2;s17;s17;s18;s18;s19;s20;s21;s22;s1s23s24;s4s25s26;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H29FN2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="8.30514"
                        y3="3.70987"
                        z3="-0.96986"/>
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                        id="a2"
                        x3="-4.29826"
                        y3="1.0799"
                        z3="0.29081"/>
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                        id="a3"
                        x3="5.86801"
                        y3="-1.94321"
                        z3="0.83044"/>
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                        id="a4"
                        x3="-9.78818"
                        y3="0.29757"
                        z3="-0.72135"/>
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                        id="a5"
                        x3="1.67975"
                        y3="-1.67891"
                        z3="0.56437"/>
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                        id="a6"
                        x3="-0.9414"
                        y3="-0.45146"
                        z3="0.84506"/>
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                        id="a7"
                        x3="0.53725"
                        y3="-2.09694"
                        z3="-0.28529"/>
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                        x3="1.18446"
                        y3="-1.20286"
                        z3="1.88072"/>
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                        id="a9"
                        x3="-0.45031"
                        y3="-0.93349"
                        z3="-0.47048"/>
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                        id="a10"
                        x3="0.20297"
                        y3="-0.03463"
                        z3="1.69492"/>
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                        id="a11"
                        x3="2.73002"
                        y3="-2.7225"
                        z3="0.68961"/>
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                        id="a12"
                        x3="-1.98648"
                        y3="0.59209"
                        z3="0.72658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.59485"
                        y3="-2.85861"
                        z3="-0.58531"/>
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                        id="a14"
                        x3="-3.36393"
                        y3="-0.03925"
                        z3="0.48056"/>
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                        id="a15"
                        x3="4.27222"
                        y3="-1.53088"
                        z3="-0.97327"/>
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                        x3="5.47355"
                        y3="-1.17323"
                        z3="-0.09653"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.19384"
                        y3="0.12298"
                        z3="-0.35629"/>
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                        id="a18"
                        x3="-5.6489"
                        y3="0.76715"
                        z3="0.04664"/>
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                        x3="5.77195"
                        y3="1.04547"
                        z3="-1.35235"/>
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                        id="a20"
                        x3="7.3392"
                        y3="0.43046"
                        z3="0.42956"/>
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                        id="a21"
                        x3="-6.17428"
                        y3="-0.54277"
                        z3="-0.0225"/>
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                        id="a22"
                        x3="-6.50784"
                        y3="1.88205"
                        z3="-0.13851"/>
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                        id="a23"
                        x3="6.47331"
                        y3="2.25012"
                        z3="-1.56466"/>
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                        id="a24"
                        x3="8.05375"
                        y3="1.62652"
                        z3="0.23274"/>
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                        id="a25"
                        x3="-7.55465"
                        y3="-0.74056"
                        z3="-0.27837"/>
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                        x3="-7.87351"
                        y3="1.68701"
                        z3="-0.39113"/>
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                        id="a27"
                        x3="7.59992"
                        y3="2.51049"
                        z3="-0.76454"/>
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                        z3="-0.46309"/>
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                        x3="-10.37984"
                        y3="-1.03697"
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                        x3="0.91485"
                        y3="-2.4106"
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                        x3="-0.00583"
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                        z3="0.16771"/>
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                        id="a32"
                        x3="0.66676"
                        y3="-2.01899"
                        z3="2.44508"/>
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                        x3="2.04843"
                        y3="-0.86459"
                        z3="2.48217"/>
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                        id="a34"
                        x3="0.06101"
                        y3="-0.11183"
                        z3="-1.03473"/>
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                        x3="-1.30703"
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                        z3="-1.07789"/>
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                        z3="2.68157"/>
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                        id="a37"
                        x3="0.75626"
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                        x3="2.28875"
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                        x3="-1.77252"
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                        z3="-0.08732"/>
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                        id="a41"
                        x3="-2.03159"
                        y3="1.16278"
                        z3="1.67164"/>
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                        id="a42"
                        x3="2.97566"
                        y3="-3.2117"
                        z3="-1.43212"/>
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                        id="a43"
                        x3="4.36193"
                        y3="-3.6320"
                        z3="-0.39552"/>
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                        id="a44"
                        x3="-3.66321"
                        y3="-0.65422"
                        z3="1.35222"/>
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                        id="a45"
                        x3="-3.35936"
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                        z3="-0.42396"/>
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                        id="a46"
                        x3="4.60909"
                        y3="-1.54852"
                        z3="-2.02987"/>
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                        id="a47"
                        x3="3.51419"
                        y3="-0.72323"
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                        x3="4.89162"
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                        x3="7.64769"
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                  <atom elementType="H"
                        id="a50"
                        x3="-5.53255"
                        y3="-1.41713"
                        z3="0.12143"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.08257"
                        y3="2.88859"
                        z3="-0.08036"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.16352"
                        y3="2.97367"
                        z3="-2.32391"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.93649"
                        y3="1.87873"
                        z3="0.82713"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.94144"
                        y3="-1.76297"
                        z3="-0.32744"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.54897"
                        y3="2.53541"
                        z3="-0.53626"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.93446"
                        y3="-1.62774"
                        z3="-1.62796"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.26368"
                        y3="-1.5902"
                        z3="0.15049"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.44811"
                        y3="-0.86826"
                        z3="-1.00413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
               </bondArray>
               <formula concise="C23H29FN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.2561031999997</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/C23H29FN2O3/c1-28-21-8-10-22(11-9-21)29-18-17-26-15-13-25(14-16-26)12-2-3-23(27)19-4-6-20(24)7-5-19/h4-11H,2-3,12-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,13,15,19,20,23,24,25,26,21,22,11,7,8,9,10,12,14,17,27,28,18,16,1,5,6,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:58FOO1ONNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s2s12;s13;s3s15;s16;s2;s17;s17;s18;s18;s19;s20;s21;s22;s1s23s24;s4s25s26;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;/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-533.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=000218646-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000218646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000255 0.000068 0.086821 0.022662</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">-3.552464e-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">2459.2269683612</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H29FN2O3</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="8.393013"
                                 y3="3.675511"
                                 z3="-0.15476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.277007"
                                 y3="1.166854"
                                 z3="0.572408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.80727"
                                 y3="-2.161591"
                                 z3="0.461761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-9.782047"
                                 y3="0.747665"
                                 z3="-0.565392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.627916"
                                 y3="-1.741692"
                                 z3="0.264641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.961932"
                                 y3="-0.530573"
                                 z3="0.795452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.477668"
                                 y3="-1.948539"
                                 z3="-0.649752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.140996"
                                 y3="-1.531255"
                                 z3="1.651483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.479369"
                                 y3="-0.746909"
                                 z3="-0.591808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.19015"
                                 y3="-0.324985"
                                 z3="1.709791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.650869"
                                 y3="-2.815406"
                                 z3="0.172272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.979724"
                                 y3="0.541592"
                                 z3="0.894408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.515746"
                                 y3="-2.711013"
                                 z3="-1.105599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.372072"
                                 y3="0.009021"
                                 z3="0.528075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.227884"
                                 y3="-1.349845"
                                 z3="-1.216502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.435315"
                                 y3="-1.209114"
                                 z3="-0.288022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.189175"
                                 y3="0.093997"
                                 z3="-0.279925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.63445"
                                 y3="0.945017"
                                 z3="0.272728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.7939"
                                 y3="1.210518"
                                 z3="-1.066226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.339653"
                                 y3="0.205578"
                                 z3="0.549469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.19283"
                                 y3="-0.309487"
                                 z3="-0.060606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.464139"
                                 y3="2.095839"
                                 z3="0.320527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.526365"
                                 y3="2.414832"
                                 z3="-1.030283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.085032"
                                 y3="1.39799"
                                 z3="0.5988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.577024"
                                 y3="-0.415667"
                                 z3="-0.348262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.833578"
                                 y3="1.991313"
                                 z3="0.036583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.656853"
                                 y3="2.477876"
                                 z3="-0.196462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.398701"
                                 y3="0.733073"
                                 z3="-0.300432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-10.407277"
                                 y3="-0.526749"
                                 z3="-0.915606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8501"
                                 y3="-2.063492"
                                 z3="-1.683834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.088704"
                                 y3="-2.876445"
                                 z3="-0.381833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.600985"
                                 y3="-2.431735"
                                 z3="2.038943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.011514"
                                 y3="-1.344791"
                                 z3="2.307268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.054398"
                                 y3="0.159112"
                                 z3="-0.978013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.342781"
                                 y3="-0.938742"
                                 z3="-1.254774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.191886"
                                 y3="-0.208274"
                                 z3="2.740694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.766592"
                                 y3="0.59692"
                                 z3="1.444105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.316735"
                                 y3="-2.728063"
                                 z3="1.049331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.183585"
                                 y3="-3.831134"
                                 z3="0.216649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.744711"
                                 y3="1.420073"
                                 z3="0.246572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.013084"
                                 y3="0.908771"
                                 z3="1.936007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.890284"
                                 y3="-2.868269"
                                 z3="-2.005173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.262299"
                                 y3="-3.526197"
                                 z3="-1.079083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.689526"
                                 y3="-0.762759"
                                 z3="1.256863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.381191"
                                 y3="-0.435951"
                                 z3="-0.488422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.56734"
                                 y3="-1.160496"
                                 z3="-2.255298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.490447"
                                 y3="-0.556381"
                                 z3="-0.971659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.910274"
                                 y3="1.149968"
                                 z3="-1.708315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.627368"
                                 y3="-0.664537"
                                 z3="1.148133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.574024"
                                 y3="-1.210943"
                                 z3="-0.099274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.013536"
                                 y3="3.058226"
                                 z3="0.58153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.237379"
                                 y3="3.285544"
                                 z3="-1.625513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.972145"
                                 y3="1.501196"
                                 z3="1.230095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.989596"
                                 y3="-1.396415"
                                 z3="-0.60369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.486767"
                                 y3="2.868463"
                                 z3="0.068863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.974642"
                                 y3="-0.94822"
                                 z3="-1.844855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.308091"
                                 y3="-1.265337"
                                 z3="-0.095311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.470296"
                                 y3="-0.293306"
                                 z3="-1.07595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H29FN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.2561031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29FN2O3/c1-28-21-8-10-22(11-9-21)29-18-17-26-15-13-25(14-16-26)12-2-3-23(27)19-4-6-20(24)7-5-19/h4-11H,2-3,12-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,13,15,19,20,23,24,25,26,21,22,11,7,8,9,10,12,14,17,27,28,18,16,1,5,6,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:58FOO1ONNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s2s12;s13;s3s15;s16;s2;s17;s17;s18;s18;s19;s20;s21;s22;s1s23s24;s4s25s26;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3639836 0.0353491 0.0333027</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= 27028 NPrTT= 137199 LenC2= 18044 LenP2D= 54090.</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= 348 RedAO= T EigKep= 6.25D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 297 297 301 302 305 MxSgAt= 58 MxSgA2= 58.</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">-1326.68143250704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.82967460442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148242097376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.96468795029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135013345876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1323.69256874330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.272119206993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.73192796261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.039359219312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.08837112011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356443157497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10690151361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018530393506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10919102431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002289510700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10990044526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000709420949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10991638455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015939289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10985891588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057468672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986364940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004733524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986128481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002364593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986520321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003918401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986533823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986534491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986534519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986534522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.10986534524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1327.10986535</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.320559985503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.014878772085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.907981952875e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386734 IEndB=      386734 NGot=   402653184 MDV=   402404543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402404543 LenY=   402282998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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= 402652252 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 540000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 5.33D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 2.03D+02 3.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 9.21D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 4.73D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 5.79D-08 2.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 7.16D-12 1.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 2.21D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 808 with 177 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 277.59 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">369.024 20.114 274.682 34.816 -0.110 189.077</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">538.965 38.651 552.718 84.085 -21.305 337.877</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">PT9864.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T23:59:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-24.28656 -18.78602 -18.78411 -18.75740 -13.99430 -13.99020 -10.00813 -9.99312 -9.95609 -9.95570 -9.94917 -9.94762 -9.93671 -9.93378 -9.93243 -9.93228 -9.93007 -9.92344 -9.92216 -9.92020 -9.91985 -9.91794 -9.91471 -9.90635 -9.90572 -9.90462 -9.90166 -9.90132 -9.89603 -1.11555 -0.96116 -0.96007 -0.95208 -0.86057 -0.82406 -0.80584 -0.77104 -0.72538 -0.70776 -0.70584 -0.69770 -0.69236 -0.68114 -0.66883 -0.64523 -0.62314 -0.60515 -0.58388 -0.58230 -0.57554 -0.56207 -0.54163 -0.53180 -0.52242 -0.50543 -0.49443 -0.48658 -0.48278 -0.46372 -0.45243 -0.44417 -0.43720 -0.43495 -0.43020 -0.42311 -0.41880 -0.41301 -0.40840 -0.40793 -0.40457 -0.40360 -0.40277 -0.39966 -0.39033 -0.38259 -0.38165 -0.37763 -0.36865 -0.36573 -0.35491 -0.35353 -0.35103 -0.34766 -0.34486 -0.34062 -0.33467 -0.32418 -0.32078 -0.31726 -0.31608 -0.30980 -0.30706 -0.30303 -0.30215 -0.29171 -0.28791 -0.28252 -0.27997 -0.27259 -0.25411 -0.24041 -0.23821 -0.22409 -0.20756 -0.17281 -0.16957 -0.16830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.10048 -0.06313 -0.03636 -0.01399 -0.01180 0.03813 0.04488 0.05032 0.07514 0.07704 0.08383 0.08495 0.09001 0.09230 0.09416 0.09769 0.10199 0.10701 0.11110 0.11249 0.12169 0.12692 0.13029 0.13094 0.13510 0.13712 0.14067 0.14382 0.14623 0.14918 0.15155 0.15747 0.15935 0.16062 0.16189 0.16665 0.16900 0.17045 0.17328 0.17853 0.18561 0.19165 0.19181 0.19587 0.19775 0.19931 0.20311 0.20576 0.20919 0.21057 0.21787 0.22227 0.22634 0.23376 0.23632 0.23881 0.24271 0.24805 0.25110 0.25582 0.25958 0.26448 0.27274 0.27736 0.28657 0.28989 0.29610 0.29771 0.30315 0.30543 0.30730 0.30902 0.31449 0.32163 0.32309 0.33084 0.33732 0.34069 0.34192 0.34505 0.35039 0.35386 0.35454 0.36092 0.36335 0.36613 0.37214 0.37384 0.37544 0.37823 0.38121 0.38713 0.39062 0.39422 0.39850 0.40130 0.40377 0.40857 0.40988 0.41801 0.42025 0.42426 0.43210 0.43448 0.43776 0.43835 0.44350 0.46157 0.46496 0.47144 0.47677 0.47789 0.48036 0.48659 0.49836 0.49983 0.50269 0.51090 0.51934 0.52764 0.54099 0.54745 0.56783 0.59441 0.59744 0.60569 0.60987 0.61988 0.62388 0.63878 0.64751 0.64997 0.65038 0.66382 0.68519 0.71003 0.72259 0.73797 0.74943 0.76631 0.78247 0.78607 0.79622 0.81705 0.82661 0.84086 0.84636 0.85799 0.86356 0.87004 0.87703 0.88039 0.88510 0.89509 0.90971 0.91264 0.91665 0.92353 0.93044 0.93765 0.94212 0.94671 0.95644 0.96195 0.96568 0.97915 0.99112 1.00092 1.00927 1.01663 1.02721 1.03426 1.03515 1.04345 1.04579 1.07409 1.07922 1.08579 1.09261 1.09751 1.10111 1.11667 1.12370 1.13571 1.14812 1.15016 1.16446 1.17952 1.18487 1.19471 1.20902 1.21382 1.22132 1.23536 1.25141 1.26142 1.28922 1.30403 1.32098 1.33946 1.37831 1.40817 1.42849 1.45855 1.48295 1.51385 1.54856 1.60846 1.68724 1.75429 1.84429 1.91506 22.26889 22.27406 22.46177 22.48656 22.51487 22.53050 22.53303 22.54412 22.55626 22.57163 22.57606 22.57769 22.60599 22.62734 22.63954 22.65576 22.66722 22.67111 22.67649 22.68891 22.71278 22.75392 22.78056 31.53535 31.54438 41.54550 41.55178 41.58602 52.97634</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">F O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.197137 -0.273443 -0.229693 -0.269976 -0.098800 -0.086070 -0.359856 -0.365782 -0.372874 -0.376926 -0.361700 -0.368714 -0.443820 -0.303604 -0.515779 0.125096 0.301053 0.346214 -0.308328 -0.324035 -0.345492 -0.354350 -0.385604 -0.369944 -0.353169 -0.326773 0.332683 0.313603 -0.537025 0.201024 0.189712 0.187452 0.211388 0.186719 0.199102 0.209149 0.184244 0.244417 0.189849 0.201492 0.222034 0.201580 0.232150 0.220009 0.206684 0.235208 0.264054 0.256108 0.283627 0.246514 0.250340 0.259234 0.261461 0.236932 0.250714 0.217608 0.217991 0.243450</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F O O O N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.197137 -0.273443 -0.229693 -0.269976 -0.098800 -0.086070 0.030881 0.033058 0.012947 0.016467 0.072566 0.054813 -0.010090 0.123089 -0.016517 0.125096 0.301053 0.346214 -0.052221 -0.040409 -0.098978 -0.104009 -0.126370 -0.108484 -0.116237 -0.076059 0.332683 0.313603 0.142024</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">-4.38752953e-01 -7.69046017e-01 -7.48897815e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69023791e+02 2.01141897e+01 2.74682059e+02 3.48156554e+01 -1.10277125e-01 1.89077056e+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">-13.7555 -3.3745 -0.0010 0.0007 0.0009 3.1377 5.6489 7.9546 16.8550</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</module>
