<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213820</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.64928"
                        y3="-3.48902"
                        z3="0.18131"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5713"
                        y3="0.5782"
                        z3="1.97712"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.17063"
                        y3="1.67666"
                        z3="-0.13147"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.71344"
                        y3="3.05303"
                        z3="-0.32236"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.44783"
                        y3="0.38367"
                        z3="0.56364"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84416"
                        y3="-0.39987"
                        z3="0.24315"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28126"
                        y3="1.82954"
                        z3="-0.30475"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68006"
                        y3="3.01977"
                        z3="0.27074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.84914"
                        y3="0.47607"
                        z3="-0.27162"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72912"
                        y3="-0.26872"
                        z3="0.10093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.54551"
                        y3="3.94569"
                        z3="-0.03811"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.09133"
                        y3="-1.7467"
                        z3="0.40391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.10411"
                        y3="0.01054"
                        z3="-0.62779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02474"
                        y3="-0.32009"
                        z3="-1.26907"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.60698"
                        y3="-0.83836"
                        z3="1.03314"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.37909"
                        y3="-2.19182"
                        z3="0.03476"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.37792"
                        y3="-1.3613"
                        z3="-0.46892"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.19626"
                        y3="-0.94643"
                        z3="-1.70197"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.77752"
                        y3="-1.46229"
                        z3="0.59315"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.07197"
                        y3="-1.51835"
                        z3="-0.77288"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.99404"
                        y3="3.06024"
                        z3="1.33072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.55716"
                        y3="3.26529"
                        z3="-0.35961"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.80326"
                        y3="4.60682"
                        z3="0.81139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.35665"
                        y3="4.59128"
                        z3="-0.91903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.33436"
                        y3="-2.43062"
                        z3="0.78966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.86283"
                        y3="0.68969"
                        z3="-1.02129"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.27735"
                        y3="0.85128"
                        z3="2.38497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.34395"
                        y3="0.13534"
                        z3="-1.99074"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.37445"
                        y3="-0.78363"
                        z3="2.09952"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3571"
                        y3="-1.75738"
                        z3="-0.74025"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.42717"
                        y3="-0.98741"
                        z3="-2.7651"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.46061"
                        y3="-1.90361"
                        z3="1.31681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.98388"
                        y3="-2.00612"
                        z3="-1.11366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H13FN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.18240319999984</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/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/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-22974.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=000213820.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213820</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">1 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">16 5 27 5 7 8 7 11 6 10 9 12 9 11 21 22 13 14 15 23 24 16 25 17 26 18 28 19 29 17 30 20 31 20 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3331 1.4321 0.9804 1.4939 1.4702 1.4917 1.2977 1.4972 1.5446 1.5104 1.4291 1.3787 1.4681 1.5668 1.1062 1.1077 1.3851 1.4025 1.4015 1.1069 1.1084 1.4116 1.0907 1.4079 1.0917 1.3972 1.0917 1.3975 1.0928 1.3932 1.0905 1.399 1.0887 1.3985 1.0886 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 5 5 7 7 2 2 2 3 3 6 5 5 9 3 3 4 3 3 3 11 11 21 6 6 7 5 5 14 4 4 4 8 8 23 6 6 16 9 9 17 10 10 18 10 10 19 1 1 12 13 13 16 14 14 20 15 15 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">27 7 8 8 11 3 6 10 6 10 10 9 12 12 4 9 9 11 21 22 21 22 22 7 13 13 14 15 15 8 23 24 23 24 24 16 25 25 17 26 26 18 28 28 19 29 29 12 17 17 16 30 30 20 31 31 20 32 32 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">111.9501 109.1524 126.1887 105.9868 107.4425 110.9568 110.2306 106.7311 100.7949 112.8729 115.2702 110.6116 128.4104 120.9768 115.3747 106.4678 137.7871 102.2284 112.8436 108.4544 112.9097 112.1008 108.2056 107.5282 121.5864 130.882 119.5954 120.2083 120.1883 107.1738 108.6734 109.227 112.5717 111.5681 107.563 116.1725 121.9631 121.8638 118.3387 120.8843 120.777 119.7237 119.9368 120.3378 119.7814 119.6986 120.518 117.5787 118.3258 124.0955 118.8299 120.0291 121.1409 120.1556 119.8201 120.0243 120.1173 119.8204 120.0623 120.0331 119.9677 119.9991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">27 27 27 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 11 11 7 7 7 2 2 3 3 10 10 2 2 3 3 6 6 5 5 12 12 5 5 9 9 3 3 4 4 3 3 3 21 21 21 22 22 22 6 6 7 7 5 5 15 15 5 5 14 14 6 6 25 25 9 9 26 26 10 10 28 28 10 10 29 29 1 1 12 12 14 14 31 31 15 15 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 7 7 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">3 6 10 2 6 10 2 6 10 4 9 4 9 11 21 22 11 21 22 3 9 8 23 24 9 12 9 12 9 12 14 15 14 15 14 15 7 13 7 13 16 25 16 25 6 13 6 13 4 23 24 4 23 24 4 23 24 17 26 17 26 18 28 18 28 19 29 19 29 1 17 1 17 16 30 16 30 20 31 20 31 20 32 20 32 13 30 13 30 19 33 19 33 18 33 18 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-66.7561 44.0309 169.8939 94.5517 -22.1914 -145.7026 -33.4243 -150.1674 86.3215 -150.5891 23.6814 -12.0255 162.245 142.2048 20.6365 -99.2296 12.9731 -108.5951 131.5388 4.6042 -167.2038 4.3347 126.2404 -116.6812 -103.9124 75.6862 13.3659 -167.0354 135.2073 -45.194 166.2182 -14.806 44.0667 -136.9576 -71.0164 107.9594 0.2413 179.641 -179.3919 0.0078 -179.4717 0.808 0.0902 -179.6301 -14.3131 166.3632 157.9715 -21.3521 -10.8857 -130.317 108.6386 110.6371 -8.7941 -129.8385 -126.836 113.7327 -7.3117 -0.1318 179.9101 179.1111 -0.847 178.7295 -1.75 -0.2465 179.274 -178.7751 1.7326 0.1946 -179.2978 179.8663 -0.0681 -0.4132 179.6524 0.1516 -179.9742 -179.8903 -0.0161 0.0928 -179.9873 -179.4258 0.4942 0.0113 -179.9051 179.4995 -0.4169 -179.9878 0.1394 -0.0539 -179.9267 0.1124 -179.9713 -179.8074 0.1089 -0.1647 179.919 179.7515 -0.1649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 9742 LenP2D= 32278.</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= 226 RedAO= T EigKep= 3.93D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 26 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00066 0.00270 0.00393 0.00889 0.01174 0.01299 0.01510 0.01625 0.01880 0.02000 0.02039 0.02056 0.02085 0.02095 0.02102 0.02108 0.02109 0.02114 0.02115 0.02144 0.02161 0.02197 0.02200 0.02448 0.04313 0.04466 0.05617 0.05831 0.06631 0.07009 0.07712 0.08455 0.10566 0.11128 0.11513 0.12076 0.15210 0.15942 0.15982 0.15989 0.16001 0.16005 0.16018 0.16039 0.16147 0.18656 0.20146 0.21844 0.22000 0.22054 0.22516 0.23609 0.23966 0.24421 0.24976 0.24999 0.25846 0.26347 0.27641 0.28218 0.30713 0.32476 0.32664 0.32745 0.32830 0.32996 0.33117 0.33742 0.34570 0.34624 0.34640 0.34744 0.34826 0.34952 0.34970 0.35147 0.35656 0.37071 0.39222 0.40499 0.41732 0.42244 0.42414 0.44720 0.45729 0.45860 0.46241 0.46830 0.47598 0.49423 0.51674 0.53526 0.64802</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.30951057D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106138 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000163 0.00000157</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.66201 2.78241 1.87436 2.78421 2.67839 2.79163 2.48135 2.86544 2.92566 2.90416 2.68835 2.65165 2.77966 2.99382 2.08331 2.09486 2.66116 2.67994 2.67170 2.09107 2.08435 2.66133 2.06572 2.67088 2.06670 2.66624 2.07322 2.67238 2.06495 2.66582 2.06662 2.67429 2.07048 2.67044 2.07077 2.07069 1.87009 1.98490 2.31198 1.89376 1.82575 1.95074 1.94552 1.85868 1.74243 1.98627 1.98211 1.94297 2.22527 2.11489 2.04078 1.86917 2.37146 1.74537 1.95573 1.94001 1.96331 1.96036 1.89681 1.87091 2.11655 2.29570 2.07380 2.12288 2.08650 1.87633 1.89245 1.91027 1.94013 1.96092 1.88270 2.02966 2.13918 2.11434 2.06761 2.10425 2.11132 2.09995 2.09382 2.08937 2.09517 2.07487 2.11315 2.06098 2.05769 2.16452 2.07312 2.12535 2.08471 2.09609 2.09138 2.09572 2.10086 2.08832 2.09400 2.08781 2.09669 2.09869 -0.88091 1.05246 -3.06007 2.21126 0.15205 -1.96556 -1.44136 2.78262 0.66501 2.92031 -0.16749 0.16900 -2.91881 -2.90049 1.29919 -0.82703 -0.25062 -2.33413 1.82284 0.01447 3.08219 -0.17898 1.92015 -2.31344 -2.14565 0.98507 -0.08257 3.04815 2.03803 -1.11444 3.10676 -0.03011 0.94954 -2.18733 -1.02850 2.11782 -0.00834 3.13894 -3.13985 0.00743 -3.13500 0.01283 -0.00524 -3.14060 0.10212 -3.04597 -2.97058 0.16452 0.26108 -1.80759 2.36383 2.33903 0.27037 -1.84140 -1.79735 2.41717 0.30540 -0.00399 3.13694 -3.13832 0.00261 -3.13633 0.01441 0.00065 -3.13181 3.13638 -0.00213 -0.00046 -3.13897 -3.14026 -0.00002 -0.00480 3.13544 -0.00116 3.14092 3.14109 -0.00001 -0.00031 -3.13954 3.13217 -0.00706 -0.00007 3.14100 3.13837 -0.00374 -3.13970 0.00142 0.00324 -3.13882 -0.00022 -3.13975 3.13901 -0.00053 0.00041 3.13994 -3.14066 -0.00113</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00005 0.00016 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00010 0.00009 0.00004 0.00001 -0.00008 -0.00006 0.00002 0.00002 0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00005 0.00006 -0.00008 0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00025 -0.00022 -0.00031 -0.00024 -0.00037 0.00035 0.00042 0.00029 0.00016 0.00022 -0.00035 -0.00029 -0.00005 -0.00003 0.00000 0.00057 0.00060 0.00062 -0.00009 -0.00016 0.00046 0.00056 0.00054 0.00019 0.00015 0.00018 0.00014 0.00025 0.00022 0.00008 0.00011 0.00010 0.00012 0.00000 0.00003 -0.00006 -0.00007 -0.00003 -0.00003 0.00006 0.00004 0.00002 0.00000 -0.00009 -0.00009 -0.00002 -0.00001 -0.00063 -0.00075 -0.00072 -0.00066 -0.00078 -0.00076 -0.00068 -0.00080 -0.00077 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.66206 2.78250 1.87436 2.78426 2.67840 2.79166 2.48133 2.86545 2.92561 2.90413 2.68838 2.65167 2.77969 2.99384 2.08332 2.09485 2.66115 2.67996 2.67168 2.09106 2.08437 2.66132 2.06571 2.67089 2.06670 2.66623 2.07322 2.67239 2.06496 2.66581 2.06661 2.67431 2.07047 2.67042 2.07077 2.07069 1.87005 1.98489 2.31197 1.89383 1.82583 1.95071 1.94548 1.85866 1.74245 1.98623 1.98222 1.94296 2.22528 2.11489 2.04074 1.86916 2.37151 1.74538 1.95570 1.94004 1.96331 1.96033 1.89684 1.87092 2.11657 2.29568 2.07379 2.12290 2.08649 1.87635 1.89251 1.91022 1.94018 1.96086 1.88269 2.02963 2.13917 2.11437 2.06760 2.10424 2.11135 2.09996 2.09380 2.08939 2.09517 2.07487 2.11314 2.06096 2.05767 2.16455 2.07311 2.12537 2.08471 2.09609 2.09139 2.09571 2.10086 2.08831 2.09401 2.08780 2.09668 2.09870 -0.88094 1.05241 -3.06001 2.21119 0.15203 -1.96571 -1.44127 2.78275 0.66501 2.92023 -0.16743 0.16881 -2.91885 -2.90026 1.29943 -0.82682 -0.25026 -2.33375 1.82318 0.01436 3.08187 -0.17864 1.92059 -2.31301 -2.14564 0.98510 -0.08260 3.04815 2.03802 -1.11442 3.10825 -0.02836 0.95112 -2.18550 -1.02700 2.11957 -0.00828 3.13893 -3.13981 0.00740 -3.13502 0.01283 -0.00524 -3.14057 0.10205 -3.04596 -2.97045 0.16472 0.26064 -1.80813 2.36332 2.33857 0.26980 -1.84194 -1.79782 2.41660 0.30486 -0.00396 3.13698 -3.13838 0.00256 -3.13603 0.01469 0.00069 -3.13177 3.13607 -0.00250 -0.00052 -3.13908 -3.14025 0.00001 -0.00482 3.13544 -0.00116 3.14092 3.14109 -0.00001 -0.00032 -3.13954 3.13217 -0.00705 -0.00003 3.14102 3.13847 -0.00368 -3.13971 0.00140 0.00321 -3.13886 -0.00023 -3.13975 3.13898 -0.00054 0.00040 3.13992 -3.14064 -0.00112</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">0.000024 0.000004 0.006063 0.001061</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">-2.881617e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">16 5 27 5 7 8 7 11 6 10 9 12 9 11 21 22 13 14 15 23 24 16 25 17 26 18 28 19 29 17 30 20 31 20 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4087 1.4724 0.9919 1.4733 1.4173 1.4773 1.3131 1.5163 1.5482 1.5368 1.4226 1.4032 1.4709 1.5843 1.1024 1.1086 1.4082 1.4182 1.4138 1.1065 1.103 1.4083 1.0931 1.4134 1.0937 1.4109 1.0971 1.4142 1.0927 1.4107 1.0936 1.4152 1.0956 1.4131 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 5 5 7 7 2 2 2 3 3 6 5 5 9 3 3 4 3 3 3 11 11 21 6 6 7 5 5 14 4 4 4 8 8 23 6 6 16 9 9 17 10 10 18 10 10 19 1 1 12 13 13 16 14 14 20 15 15 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">27 7 8 8 11 3 6 10 6 10 10 9 12 12 4 9 9 11 21 22 21 22 22 7 13 13 14 15 15 8 23 24 23 24 24 16 25 25 17 26 26 18 28 28 19 29 29 12 17 17 16 30 30 20 31 31 20 32 32 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">107.1482 113.7266 132.4665 108.5045 104.6079 111.7691 111.4703 106.4947 99.8338 113.8047 113.5663 111.3239 127.4989 121.1743 116.9283 107.0956 135.8746 100.0023 112.0551 111.1543 112.4896 112.3203 108.6795 107.1952 121.2696 131.5341 118.8201 121.6319 119.5474 107.506 108.4293 109.4502 111.1615 112.3523 107.8706 116.2907 122.5658 121.1425 118.4653 120.5648 120.9699 120.3184 119.9672 119.7122 120.0441 118.8812 121.0745 118.0852 117.8972 124.0176 118.7812 121.7738 119.445 120.0971 119.827 120.0758 120.3705 119.652 119.9776 119.6224 120.1316 120.2459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">27 27 27 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 11 11 7 7 7 2 2 3 3 10 10 2 2 3 3 6 6 5 5 12 12 5 5 9 9 3 3 4 4 3 3 3 21 21 21 22 22 22 6 6 7 7 5 5 15 15 5 5 14 14 6 6 25 25 9 9 26 26 10 10 28 28 10 10 29 29 1 1 12 12 14 14 31 31 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 7 7 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 6 10 2 6 10 2 6 10 4 9 4 9 11 21 22 11 21 22 3 9 8 23 24 9 12 9 12 9 12 14 15 14 15 14 15 7 13 7 13 16 25 16 25 6 13 6 13 4 23 24 4 23 24 4 23 24 17 26 17 26 18 28 18 28 19 29 19 29 1 17 1 17 16 30 16 30 20 31 20 31 20 32 20 32 13 30 13 30 19 33 19 33 18 33 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-50.4727 60.3015 -175.329 126.6959 8.712 -112.6182 -82.5837 159.4324 38.1021 167.3216 -9.5966 9.6828 -167.2353 -166.1858 74.438 -47.3855 -14.3594 -133.7356 104.4409 0.8289 176.5962 -10.2546 110.0168 -132.5504 -122.9369 56.4403 -4.7312 174.6461 116.7703 -63.8524 178.0041 -1.7254 54.4048 -125.3246 -58.9287 121.3419 -0.4777 179.8483 -179.9002 0.4258 -179.6222 0.7349 -0.3003 -179.9432 5.8508 -174.5214 -170.2015 9.4263 14.9586 -103.5672 135.4375 134.0166 15.4908 -105.5045 -102.9808 138.4934 17.4981 -0.2286 179.7335 -179.8125 0.1496 -179.6982 0.8256 0.037 -179.4392 179.7014 -0.1221 -0.0261 -179.8496 -179.9234 -0.0009 -0.275 179.6475 -0.0666 179.9612 179.9715 -0.0007 -0.0176 -179.8823 179.4599 -0.4048 -0.004 179.9661 179.8156 -0.2144 -179.8916 0.0812 0.1858 -179.8413 -0.0126 -179.8945 179.8517 -0.0302 0.0234 179.9052 -179.9465</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.649279"
                                 y3="-3.489018"
                                 z3="0.181307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.571302"
                                 y3="0.5782"
                                 z3="1.977122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.17063"
                                 y3="1.676662"
                                 z3="-0.131471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.713441"
                                 y3="3.05303"
                                 z3="-0.322357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.447829"
                                 y3="0.383672"
                                 z3="0.563639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.844161"
                                 y3="-0.399866"
                                 z3="0.24315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.281256"
                                 y3="1.829535"
                                 z3="-0.304751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.680062"
                                 y3="3.019774"
                                 z3="0.270741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.849141"
                                 y3="0.476074"
                                 z3="-0.271623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.729124"
                                 y3="-0.268715"
                                 z3="0.100933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.545514"
                                 y3="3.945689"
                                 z3="-0.038114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.091331"
                                 y3="-1.746702"
                                 z3="0.403905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.104109"
                                 y3="0.010543"
                                 z3="-0.627792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.024736"
                                 y3="-0.320094"
                                 z3="-1.269068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.606979"
                                 y3="-0.838358"
                                 z3="1.033143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.379087"
                                 y3="-2.191817"
                                 z3="0.03476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.377917"
                                 y3="-1.361299"
                                 z3="-0.468922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.196256"
                                 y3="-0.946433"
                                 z3="-1.701969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.777517"
                                 y3="-1.46229"
                                 z3="0.593149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.071972"
                                 y3="-1.51835"
                                 z3="-0.772877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.994037"
                                 y3="3.060244"
                                 z3="1.330721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.557164"
                                 y3="3.26529"
                                 z3="-0.359608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.803255"
                                 y3="4.606816"
                                 z3="0.811385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.356645"
                                 y3="4.59128"
                                 z3="-0.919029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.334358"
                                 y3="-2.430622"
                                 z3="0.789657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.862827"
                                 y3="0.689688"
                                 z3="-1.021286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.277352"
                                 y3="0.851275"
                                 z3="2.384971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.343949"
                                 y3="0.135342"
                                 z3="-1.990739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.374447"
                                 y3="-0.783631"
                                 z3="2.099524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.357101"
                                 y3="-1.757379"
                                 z3="-0.740245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.427174"
                                 y3="-0.987406"
                                 z3="-2.7651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.460613"
                                 y3="-1.903613"
                                 z3="1.316808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.983882"
                                 y3="-2.00612"
                                 z3="-1.113664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H13FN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.18240319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.489932 0.000000 5.893553 2.411083 0.000000 6.627810 4.078289 2.341057 0.000000 4.973528 1.432139 1.493935 3.547048 0.000000 3.578426 2.442705 2.341391 3.605265 1.544630 0.000000 5.513143 3.194488 1.470160 1.297703 2.415441 2.336980 0.000000 7.311421 2.980746 1.491726 2.466116 2.662472 3.744056 2.365297 0.000000 4.070297 3.305424 2.353833 2.581025 2.445868 1.429072 1.468144 3.627869 0.000000 5.435736 2.361758 2.503479 4.802543 1.510438 2.580547 3.691832 3.455941 3.673893 0.000000 7.729737 4.080250 2.381189 1.497227 3.746572 4.364877 2.256218 1.566763 3.713785 4.791087 0.000000 2.347854 3.262596 3.687627 4.894068 2.633063 1.378732 3.650717 5.086734 2.443634 3.198625 5.735557 0.000000 3.620558 4.540535 3.707587 3.359163 3.764970 2.456489 2.595357 4.917599 1.385107 4.895832 4.730698 2.864190 0.000000 5.830273 3.668399 2.952773 5.123299 2.518082 3.244031 4.059605 3.915850 4.078689 1.402472 5.130140 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3757 -5.1890 2.8133 -1.2698 1.6840 2.7935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.0102 20.7643 9.2850 -39.7030 -50.4170 -14.6231 0.8763 -7.2079 13.3885 9.6417</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3344.8798 -2611.5756 -562.1152 -49.9181 -57.3551 -140.5967 3.2851 31.9364 -3.7150 -1123.0194 -666.2018 -520.3745 16.6395 2.3494 -11.6439</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.875322"
                                 y3="-3.56088"
                                 z3="0.199007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.499251"
                                 y3="0.135129"
                                 z3="2.391821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.002595"
                                 y3="1.664608"
                                 z3="0.559728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.38604"
                                 y3="2.92845"
                                 z3="-0.821391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.33266"
                                 y3="0.280166"
                                 z3="0.936094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.94042"
                                 y3="-0.445376"
                                 z3="0.436345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.168961"
                                 y3="1.772127"
                                 z3="-0.238328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.826548"
                                 y3="2.867828"
                                 z3="0.342714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.812136"
                                 y3="0.449274"
                                 z3="-0.244496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.628467"
                                 y3="-0.240561"
                                 z3="0.294585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.229282"
                                 y3="3.803145"
                                 z3="-0.378599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.273461"
                                 y3="-1.798287"
                                 z3="0.602696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.036093"
                                 y3="0.00861"
                                 z3="-0.78379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.765312"
                                 y3="-0.180291"
                                 z3="-1.115674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.681842"
                                 y3="-0.769428"
                                 z3="1.075312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.504082"
                                 y3="-2.209629"
                                 z3="0.05523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.388933"
                                 y3="-1.351423"
                                 z3="-0.630752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.944083"
                                 y3="-0.643675"
                                 z3="-1.737325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.862397"
                                 y3="-1.233552"
                                 z3="0.450224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.998161"
                                 y3="-1.172526"
                                 z3="-0.955048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.190832"
                                 y3="3.296084"
                                 z3="1.291013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.698815"
                                 y3="2.641476"
                                 z3="-0.302892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.618481"
                                 y3="4.574014"
                                 z3="0.313308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.197333"
                                 y3="4.31933"
                                 z3="-1.255032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.620628"
                                 y3="-2.505541"
                                 z3="1.120898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.695507"
                                 y3="0.705456"
                                 z3="-1.308817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.299707"
                                 y3="0.538589"
                                 z3="2.819244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.948522"
                                 y3="0.220274"
                                 z3="-1.728892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.565838"
                                 y3="-0.808415"
                                 z3="2.161163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.32575"
                                 y3="-1.75158"
                                 z3="-1.028527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.040456"
                                 y3="-0.595087"
                                 z3="-2.827645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.674598"
                                 y3="-1.642749"
                                 z3="1.061514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.913183"
                                 y3="-1.534157"
                                 z3="-1.437388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H13FN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.18240319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.464125 0.000000 5.973977 2.438795 0.000000 6.735768 4.656360 2.327811 0.000000 5.058466 1.472389 1.473339 3.613322 0.000000 3.675124 2.496703 2.312309 3.628109 1.548191 0.000000 5.616395 3.518576 1.417343 1.313076 2.420760 2.329105 0.000000 7.419756 3.431269 1.477265 2.500872 2.700374 3.756097 2.349516 0.000000 4.172337 3.520137 2.323413 2.580828 2.454087 1.422615 1.470935 3.627240 0.000000 5.596228 2.411363 2.521970 4.513899 1.536816 2.580935 3.487192 3.210525 3.550244 0.000000 7.846274 4.654065 2.346313 1.516326 3.802050 4.384037 2.242255 1.584262 3.711045 4.500663 0.000000 2.415711 3.175150 3.688982 4.937888 2.647781 1.403195 3.669618 5.123500 2.461592 3.307965 5.781807 0.000000 3.705806 4.753859 3.708029 3.354035 3.792130 2.467120 2.625586 4.936004 1.408224 4.794070 4.737179 2.879947 0.000000 5.890013 3.742315 3.055506 4.436427 2.544458 3.130498 3.632028 3.507021 3.735429 1.418165 4.515467 3.847707 4.816567 0.000000 6.280301 2.704649 3.660131 5.815448 2.576758 3.692434 4.797273 4.148306 4.839727 1.413800 5.612212 4.114163 6.062704 2.446943 0.000000 1.408677 4.469626 4.639145 5.330885 3.875836 2.388069 4.209881 6.079170 2.763764 4.583937 6.443320 1.408314 2.430550 4.870005 5.478006 0.000000 2.415367 5.144295 4.688387 4.729190 4.355152 2.820432 3.852121 6.043178 2.424458 5.221549 6.051161 2.489238 1.413367 5.307819 6.332747 1.410691 0.000000 6.791534 4.861439 4.391757 5.687615 3.849699 4.455729 5.000022 4.597952 5.103400 2.453978 5.629439 4.959486 6.090748 1.410913 2.827633 5.945415 6.467805 0.000000 7.132772 4.117504 4.832131 6.818017 3.871234 4.867080 5.901082 5.103847 5.959435 2.449632 6.541950 5.169064 7.117228 2.821200 1.414163 6.452969 7.332408 2.444715 0.000000 7.367553 5.015363 5.133217 6.769452 4.372942 5.182113 5.990310 5.297902 6.074098 2.836475 6.554454 5.532462 7.134784 2.448662 2.453068 6.661487 7.396373 1.415176 1.413133 0.000000 8.046369 3.417850 2.149596 3.352264 3.155660 4.389900 3.198430 1.102442 4.413608 3.700304 2.249764 5.700802 5.742752 4.267008 4.335669 6.744807 6.801967 5.269386 5.325579 5.735361 0.000000 7.722943 3.870685 2.143170 3.141261 2.996206 4.128037 2.997344 1.108554 4.139557 2.944158 2.252280 5.419041 5.438989 2.937244 3.807893 6.428515 6.475795 3.794800 4.501568 4.500989 1.796411 0.000000 8.442920 5.027249 2.984071 2.141161 4.441809 5.031209 2.908247 2.236078 4.330062 5.313121 1.106549 6.412407 5.281230 5.507074 6.326543 7.045559 6.608893 6.642382 7.336541 7.479627 2.421286 3.079653 0.000000 8.582142 5.558618 3.221937 2.151665 4.597195 5.182438 3.064097 2.248458 4.476213 5.024149 1.102988 6.560460 5.409198 4.767029 6.123622 7.186218 6.738581 5.692861 6.868413 6.685564 2.918291 2.444630 1.786087 0.000000 2.654669 3.137278 4.252884 5.821220 2.950097 2.194347 4.521792 5.618984 3.466256 3.297174 6.496242 1.093130 3.972816 4.012699 3.731283 2.184173 3.473296 4.933878 4.708002 5.236381 6.080229 5.822266 7.125469 7.272756 0.000000 4.598680 5.622810 4.248415 3.242364 4.631051 3.458397 2.944006 5.277536 2.178416 5.640084 4.740854 3.973527 1.093652 5.535557 6.966343 3.431885 2.187353 6.788809 7.998494 7.927452 6.111202 5.818829 5.202415 5.311985 5.066449 0.000000 5.505006 0.991869 2.541969 4.488404 2.003228 2.656485 3.409686 3.581481 3.417883 3.270907 4.570392 3.364858 4.555276 4.501630 3.693486 4.477917 5.001794 5.716839 5.106452 5.970332 3.487259 4.261919 4.760880 5.580392 3.500586 5.347915 0.000000 5.712767 4.146007 2.868537 3.688896 2.735877 2.949481 3.018901 3.363922 3.142786 2.183839 4.005931 3.801066 4.100632 1.097102 3.442015 4.583448 4.742327 2.174567 3.918268 3.440788 4.317308 2.908373 5.057779 4.194174 4.244244 4.688163 4.727043 0.000000 6.405650 2.283476 3.908617 6.202994 2.769998 3.924366 5.134733 4.454958 5.151276 2.164541 5.960669 4.260151 6.381373 3.431188 1.092726 5.665902 6.599163 3.920258 2.188406 3.448898 4.415283 4.327245 6.521120 6.601059 3.757121 7.316900 3.234013 4.336640 0.000000 2.623766 6.207985 5.734331 5.530594 5.448716 3.913116 4.796482 7.054459 3.431722 6.283828 6.932418 3.461147 2.195763 6.291071 7.382215 2.168596 1.093606 7.387849 8.336715 8.344350 7.828911 7.491386 7.453690 7.574004 4.349300 2.552017 6.021564 5.674210 7.652298 0.000000 7.276880 5.850963 5.083372 6.002852 4.718470 5.150089 5.479731 5.190794 5.595623 3.444957 6.002788 5.641349 6.439429 2.174602 3.923273 6.454426 6.836332 1.095649 3.439136 2.181113 5.960341 4.318532 7.069159 5.891346 5.713525 7.026482 6.658023 2.499652 5.015873 7.670416 0.000000 7.837374 4.729068 5.750350 7.821286 4.750342 5.775202 6.891889 5.972392 6.939736 3.439945 7.468582 5.967756 8.098573 3.916999 2.175766 7.270998 8.244342 3.438944 1.095804 2.178348 6.048253 5.391796 8.199063 7.807604 5.365385 9.010616 5.708902 5.014066 2.520358 9.240474 4.346674 0.000000 8.212564 6.077184 6.195599 7.744322 5.468672 6.241874 7.025791 6.264728 7.112448 3.932237 7.486841 6.519684 8.123935 3.441737 3.446354 7.596052 8.343212 2.181806 2.181192 1.095763 6.680667 5.390284 8.424607 7.519030 6.173450 8.896176 7.041976 4.345290 4.357328 9.250531 2.514314 2.512614 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4263937 0.3129324 0.2199621</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= 220 221 221 221 221 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 9756 LenP2D= 32332.</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= 226 RedAO= T EigKep= 4.37D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33.</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">-900.632155385617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.670483725544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038328339927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.805714177342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135230451798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.340242638823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.465471538519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.856339513398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516096874574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.901313301614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044973788216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902501519052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001188217439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902574686593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073167540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902599232602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024546009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902603903496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004670894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902592904510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010998986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593309960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000405450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593184184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593379886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593399934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593400728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593400773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.902593400785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-900.902593401</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">8.972230002333e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.103738098560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.805052956010e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   939524096 MDV=   610349815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349815 LenY=   610298298</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.31697580e-01 1.26509465e-01 1.97583243e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">9 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012291216 -0.057475866 0.006206786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011998961 -0.001323177 0.025644616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024920526 0.000804266 0.003790432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017610275 0.007239757 -0.000870756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007995658 0.008347787 -0.014318174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726786 0.020052321 -0.009671341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031855396 -0.005617987 0.002261766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013608687 -0.005422233 -0.007215001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013386569 0.009353705 0.003033113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372854 0.002368205 0.003140130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001111440 0.003303030 -0.003916254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846223 -0.008894583 0.001559309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012627703 -0.000354385 -0.002624724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005153191 0.002799772 -0.005668712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001908143 -0.001266762 0.010416979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015979693 0.035721832 0.000037081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008903576 0.008043715 -0.004721607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680091 0.000272945 -0.009551366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006424900 -0.003861985 0.005109353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009910433 -0.005431997 -0.002748732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001331564 -0.003121968 0.000726965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415694 0.002311807 0.003407462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370502 -0.000346985 -0.001518153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678221 -0.000980327 0.001339552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053602 -0.003135958 -0.000016416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736139 0.000968321 -0.000428151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008905689 0.001651318 0.000825356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002043327 0.001697619 -0.000688851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000879405 0.000683568 -0.000626070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700332 -0.004004720 0.000280521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176739 -0.000257848 -0.004690269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003220537 -0.001970361 0.003117995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004145483 -0.002152827 -0.001622838</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057475866</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010279392</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916730902476</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916746920752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016018276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916746835119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916747018148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916747032515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916747038078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916747038443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916747038451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916747038451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-900.916747038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.965475011164e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.092291161163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799674973365e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   939524096 MDV=   610349815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349815 LenY=   610298298</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-24.282119 -18.776323 -14.026958 -13.986393 -10.019527 -10.004898 -9.972361 -9.941124 -9.940362 -9.937032 -9.934453 -9.932226 -9.932054 -9.929743 -9.924605 -9.913590 -9.913158 -9.912590 -9.911534 -9.907875 -1.110783 -0.960170 -0.912817 -0.820682 -0.799955 -0.781314 -0.732393 -0.713536 -0.695259 -0.680255 -0.666215 -0.633209 -0.594791 -0.566370 -0.559904 -0.553435 -0.533025 -0.519653 -0.492566 -0.479208 -0.470957 -0.453215 -0.439995 -0.437491 -0.421477 -0.412114 -0.403183 -0.400116 -0.396832 -0.391064 -0.381733 -0.376589 -0.371044 -0.356383 -0.350768 -0.344899 -0.334569 -0.327922 -0.322768 -0.319019 -0.309504 -0.306912 -0.296680 -0.260854 -0.244527 -0.235227 -0.231729 -0.225395 -0.218434 -0.189354 -0.077962 -0.067114 -0.048873 -0.041779 0.010970 0.038443 0.048534 0.068853 0.079846 0.081976 0.090211 0.095031 0.101815 0.112835 0.120937 0.123635 0.127284 0.130899 0.136765 0.140849 0.150637 0.157282 0.162565 0.170087 0.173324 0.182680 0.194878 0.196645 0.215294 0.216785 0.223332 0.226908 0.230939 0.238875 0.242605 0.258163 0.260745 0.267993 0.273774 0.274681 0.280612 0.293064 0.300667 0.305820 0.313921 0.314925 0.322379 0.331525 0.338431 0.345842 0.347221 0.349348 0.357383 0.361534 0.376676 0.379843 0.382238 0.387605 0.389684 0.397089 0.400937 0.405025 0.410049 0.418600 0.427020 0.431672 0.445314 0.454490 0.461805 0.467737 0.480897 0.486823 0.490990 0.506370 0.515768 0.527940 0.549016 0.554388 0.564311 0.576600 0.593148 0.601136 0.613553 0.623742 0.629804 0.640987 0.653086 0.656679 0.666203 0.696900 0.704553 0.719005 0.734551 0.748425 0.762918 0.797170 0.813996 0.842212 0.872359 0.882021 0.902082 0.906588 0.910001 0.916227 0.922789 0.934641 0.942701 0.970553 0.975852 0.984251 1.005858 1.012624 1.017624 1.045747 1.065996 1.079046 1.083027 1.100780 1.128856 1.152117 1.161039 1.170044 1.174835 1.209378 1.252419 1.266589 1.290418 1.318546 1.351519 1.412035 1.418947 1.455412 1.507272 1.582875 1.779543 1.925212 22.255382 22.365619 22.476974 22.527318 22.554533 22.554792 22.560449 22.609670 22.618052 22.644256 22.663411 22.679597 22.689143 22.702795 22.769374 22.785688 31.524336 31.574882 41.551409 52.982973</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">37.167848 29.116898 22.044843 22.047481 15.960151 15.957632 15.952325 15.958546 15.951745 15.951685 15.954792 15.954722 15.953081 15.957954 15.954112 15.954365 15.955532 15.956133 15.955869 15.954449 3.669143 2.264453 1.964159 1.742414 1.776432 1.554144 1.691296 1.678353 1.646472 1.612690 1.758154 1.759274 1.571949 1.742462 1.598938 1.475674 1.621626 1.363813 1.506781 2.243291 1.238575 1.496441 1.500908 1.103604 1.387001 1.264430 1.634134 1.731709 1.736959 1.546509 1.458396 1.395180 1.493125 1.639230 1.379610 1.371587 1.663153 1.382868 2.111015 1.745343 1.586504 1.515858 1.758581 1.496800 1.887241 1.464308 1.187644 1.511037 1.871494 1.812822 1.758315 1.460320 1.440817 1.420528 1.912182 2.497477 1.514920 1.783470 1.434542 1.535852 1.318595 1.750762 1.303271 1.564067 1.557364 1.243604 1.548420 1.205743 1.256038 1.379313 1.428935 1.808835 1.496286 1.571490 1.705496 2.068342 1.377707 1.565189 1.128311 1.265152 1.635831 1.390167 1.341987 1.586833 1.425910 1.278487 1.508790 1.275481 1.860041 1.441716 1.450895 1.652153 1.423645 1.702416 1.614149 1.605916 1.777127 1.489646 1.699199 2.238978 1.548493 1.716692 1.748148 2.125001 1.615010 1.737818 2.225488 1.984230 1.918887 1.996234 2.252270 1.700852 1.743322 1.987244 2.063011 1.908156 1.955760 2.267979 2.244016 1.980911 1.886440 1.936033 2.174743 2.206670 1.941870 1.786569 2.401502 2.546963 2.076694 2.042617 2.226200 3.011590 2.548083 2.861276 2.144330 2.138396 2.150484 2.215677 2.006025 2.485629 2.087726 2.740655 2.544185 2.263001 2.502467 2.548746 2.600080 2.836075 2.686056 3.134696 2.943427 2.974316 3.111016 2.803411 2.948326 2.861742 2.953872 2.880661 2.962423 2.994766 2.770739 3.054149 2.703932 3.009999 2.841122 2.662047 2.797035 3.073469 2.742117 2.698169 2.861072 2.629497 2.753175 2.975779 2.912601 3.212542 2.863581 2.846667 3.105068 2.858998 3.002821 3.891495 3.011576 4.107068 5.115619 6.419969 57.410265 57.405510 57.408243 57.410238 57.405579 57.404923 57.408917 57.383339 57.405211 57.403826 57.397082 57.399580 57.399945 57.392982 57.381780 57.387883 80.071307 80.068799 105.845013 135.434767</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.965475011164D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8185S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T02:28:15.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.162095 -0.433933 -0.276487 -0.026549 -0.016973 0.313467 -0.054442 -0.393406 0.238742 0.407571 -0.488135 -0.595481 -0.360025 -0.379931 -0.399231 0.370423 -0.411121 -0.229775 -0.224425 -0.245068 0.238788 0.238318 0.233834 0.234448 0.288210 0.274372 0.360592 0.257955 0.284838 0.262614 0.230818 0.230236 0.231850</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.00490 -9.97236 -9.94112 -9.94036 -9.93703 -9.93445 -9.93223 -9.93205 -9.92974 -9.92460 -9.91359 -9.91316 -9.91259 -9.91153 -9.90787 -1.11078 -0.96017 -0.91282 -0.82068 -0.79995 -0.78131 -0.73239 -0.71354 -0.69526 -0.68025 -0.66622 -0.63321 -0.59479 -0.56637 -0.55990 -0.55344 -0.53302 -0.51965 -0.49257 -0.47921 -0.47096 -0.45321 -0.44000 -0.43749 -0.42148 -0.41211 -0.40318 -0.40012 -0.39683 -0.39106 -0.38173 -0.37659 -0.37104 -0.35638 -0.35077 -0.34490 -0.33457 -0.32792 -0.32277 -0.31902 -0.30950 -0.30691 -0.29668 -0.26085 -0.24453 -0.23523 -0.23173 -0.22539 -0.21843 -0.18935</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">13  C  1S</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">14  C  1S</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">6PY</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">3S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13099 0.86132 1.02637 0.91624 1.39819 1.11849 1.39902 0.48903 0.35621 0.50369 1.13237 0.85937 0.94637 0.91674 1.16123 1.29988 0.97458 0.37469 0.50298 0.26412 1.15924 0.83096 0.81707 0.73906 0.98110 0.94398 1.14468 0.16755 0.13020 0.38373 1.15989 0.83020 0.89077 0.77202 0.99348 0.90857 0.97081 0.22413 0.02344 0.28681 1.17448 0.81368 0.73616 0.62316 0.93043 0.80775 0.75290 0.07781 0.09286 0.04779 1.17438 0.81368 0.75246 0.43123 0.86207 0.91927 0.80888 -0.09439 -0.15554 0.14498 1.17445 0.81376 0.78066 0.29506 0.82600 0.92448 0.80109 0.18872 0.00748 0.16386 1.17434 0.81423 0.73383 0.63870 0.89655 0.78986 0.94161 0.11836 0.06868 0.19712 1.17428 0.81380 0.74982 0.47492 0.90494 0.89364 0.83382 -0.09849 -0.05548 0.11840 1.17438 0.81390 0.75221 0.41798 0.86832 0.80568 0.91784 -0.10595 0.15621 -0.22635 1.17438 0.81416 0.73651 0.66544 0.80648 0.89240 0.91971 0.11976 0.13737 0.22715 1.17430 0.81400 0.74745 0.57598 0.88969 0.93246 0.82394 0.18485 0.19310 0.22414 1.17438 0.81402 0.75304 0.56358 0.89350 0.91838 0.79965 0.12429 0.11706 0.20404 1.17437 0.81399 0.74998 0.55738 0.90956 0.78999 0.91824 0.14234 0.23637 0.08830 1.17439 0.81402 0.75291 0.56958 0.88238 0.77023 0.96044 0.05084 0.20184 0.23301 1.17455 0.81396 0.78303 0.31908 0.92281 0.69125 0.86350 -0.05124 0.00736 0.11404 1.17435 0.81414 0.74971 0.56381 0.90711 0.90683 0.81477 0.17570 0.06214 0.21283 1.17441 0.81413 0.75511 0.52727 0.88739 0.77898 0.93918 0.00883 0.19814 0.15085 1.17442 0.81414 0.75470 0.52838 0.90277 0.78153 0.91962 0.12216 0.23031 -0.01494 1.17443 0.81416 0.75585 0.53886 0.90472 0.77958 0.91629 0.13596 0.21698 0.00561 0.51543 0.24584 0.51298 0.24827 0.51295 0.25456 0.51406 0.24870 0.50641 0.20434 0.51125 0.21485 0.48353 0.16224 0.51529 0.23583 0.51123 0.19998 0.50873 0.23051 0.51582 0.25447 0.51585 0.25619 0.51568 0.25376</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.199568 -0.432338 -0.297561 -0.060125 -0.057025 0.342984 0.024437 -0.373269 0.190349 0.425774 -0.493359 -0.559909 -0.361944 -0.380527 -0.409647 0.361662 -0.381389 -0.234303 -0.213075 -0.242433 0.238729 0.238756 0.232496 0.237242 0.289254 0.273904 0.354228 0.248877 0.288788 0.260759 0.229707 0.227964 0.230561</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">-6.20111378e-01 3.98847296e-01 1.07427504e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5762 1.0138 0.2731</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8938</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.9008 -120.3897 -111.1280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2623 2.8402 4.7261</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2387 -7.2502 2.0115 -0.2623 2.8402 4.7261</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.4752 26.7599 -2.8471 -42.1286 -32.8552 -20.2917 -0.4707 -10.0528 15.2011 14.5067</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3250.5355 -2463.7647 -709.1063 140.0170 -48.0808 36.9064 76.4045 69.0279 61.8263 -1093.4421 -671.2604 -535.6582 49.7514 19.1305 17.2208</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-900.916747</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.711E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.693E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8948597,-5.3903674,1.4955077,-0.1950472,2.1116357,3.5137471</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H13F1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6201114 0.3988473 0.1074275</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.87532218"
                        y3="-3.56088007"
                        z3="0.19900681">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005619 -0.000016400 0.000006534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002271 0.000009525 -0.000024446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001433 0.000012891 -0.000017703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005812 -0.000013700 0.000006951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008297 -0.000016434 0.000036532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004604 0.000006682 -0.000003468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027000 0.000010438 -0.000003581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009137 0.000012933 -0.000001501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011387 -0.000017248 -0.000005163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009396 0.000002469 -0.000006139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006936 0.000003629 0.000006612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000256 -0.000017136 0.000010623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004966 0.000009095 -0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002061 -0.000007622 -0.000002411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003590 0.000002664 -0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005708 0.000031383 -0.000003500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003115 -0.000008968 0.000003568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002973 -0.000000830 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001306 0.000001662 0.000000335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000839 -0.000003804 0.000003690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001278 0.000001764 0.000000605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003338 0.000004887 -0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004514 0.000001941 -0.000007011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005254 -0.000001885 -0.000009349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000770 0.000002289 0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003082 0.000001661 0.000000941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003011 -0.000003701 -0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000347 -0.000004047 0.000002062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000458 0.000001087 0.000003941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000455 0.000000041 0.000004488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000317 -0.000003641 0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001126 0.000000543 0.000001286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001549 -0.000002169 -0.000000220</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.49925097"
                        y3="0.13512924"
                        z3="2.39182115"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00259487"
                        y3="1.66460768"
                        z3="0.55972779"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.38603982"
                        y3="2.9284496"
                        z3="-0.82139058"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3326604"
                        y3="0.28016557"
                        z3="0.93609449"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94041986"
                        y3="-0.44537627"
                        z3="0.43634451"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.16896082"
                        y3="1.77212655"
                        z3="-0.23832766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.82654805"
                        y3="2.86782762"
                        z3="0.34271365"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.81213588"
                        y3="0.44927433"
                        z3="-0.24449614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62846697"
                        y3="-0.24056123"
                        z3="0.29458544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.22928221"
                        y3="3.80314483"
                        z3="-0.3785988"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.27346125"
                        y3="-1.79828701"
                        z3="0.60269635"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03609336"
                        y3="0.00861002"
                        z3="-0.78379036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.76531152"
                        y3="-0.18029064"
                        z3="-1.11567436"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.68184162"
                        y3="-0.76942821"
                        z3="1.07531158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50408223"
                        y3="-2.20962855"
                        z3="0.05523026"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38893328"
                        y3="-1.35142345"
                        z3="-0.63075249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9440825"
                        y3="-0.643675"
                        z3="-1.73732539"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.86239749"
                        y3="-1.2335518"
                        z3="0.45022436"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.99816055"
                        y3="-1.17252589"
                        z3="-0.95504796"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.19083205"
                        y3="3.29608412"
                        z3="1.29101334"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.69881478"
                        y3="2.64147571"
                        z3="-0.30289216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.61848068"
                        y3="4.57401387"
                        z3="0.31330829"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.19733288"
                        y3="4.31933037"
                        z3="-1.25503197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.62062807"
                        y3="-2.50554117"
                        z3="1.12089835"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.6955071"
                        y3="0.70545606"
                        z3="-1.30881742"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.29970702"
                        y3="0.53858943"
                        z3="2.81924384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.94852212"
                        y3="0.22027379"
                        z3="-1.72889192"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.56583838"
                        y3="-0.80841537"
                        z3="2.16116345"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.32574963"
                        y3="-1.75157972"
                        z3="-1.02852706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.04045611"
                        y3="-0.59508703"
                        z3="-2.82764509"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.67459765"
                        y3="-1.6427489"
                        z3="1.06151418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.91318321"
                        y3="-1.53415747"
                        z3="-1.43738848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.18240319999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213820</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H13FN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.87532"
                        y3="-3.56088"
                        z3="0.19901"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.49925"
                        y3="0.13513"
                        z3="2.39182"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0026"
                        y3="1.66461"
                        z3="0.55973"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.38604"
                        y3="2.92845"
                        z3="-0.82139"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33266"
                        y3="0.28017"
                        z3="0.93609"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94042"
                        y3="-0.44538"
                        z3="0.43635"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.16896"
                        y3="1.77213"
                        z3="-0.23833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.82655"
                        y3="2.86783"
                        z3="0.34271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.81214"
                        y3="0.44927"
                        z3="-0.2445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62847"
                        y3="-0.24056"
                        z3="0.29459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.22928"
                        y3="3.80315"
                        z3="-0.3786"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.27346"
                        y3="-1.79829"
                        z3="0.6027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03609"
                        y3="0.00861"
                        z3="-0.78379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.76531"
                        y3="-0.18029"
                        z3="-1.11567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.68184"
                        y3="-0.76943"
                        z3="1.07531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50408"
                        y3="-2.20963"
                        z3="0.05523"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38893"
                        y3="-1.35142"
                        z3="-0.63075"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.94408"
                        y3="-0.64368"
                        z3="-1.73733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.8624"
                        y3="-1.23355"
                        z3="0.45022"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.99816"
                        y3="-1.17253"
                        z3="-0.95505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.19083"
                        y3="3.29608"
                        z3="1.29101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.69882"
                        y3="2.64148"
                        z3="-0.30289"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.61848"
                        y3="4.57401"
                        z3="0.31331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.19733"
                        y3="4.31933"
                        z3="-1.25503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.62063"
                        y3="-2.50554"
                        z3="1.1209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.69551"
                        y3="0.70546"
                        z3="-1.30882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.29971"
                        y3="0.53859"
                        z3="2.81924"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.94852"
                        y3="0.22027"
                        z3="-1.72889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.56584"
                        y3="-0.80842"
                        z3="2.16116"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.32575"
                        y3="-1.75158"
                        z3="-1.02853"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.04046"
                        y3="-0.59509"
                        z3="-2.82765"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.6746"
                        y3="-1.64275"
                        z3="1.06151"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.91318"
                        y3="-1.53416"
                        z3="-1.43739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H13FN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.18240319999984</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/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/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-14391.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=000213820-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213820</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">1 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000170 0.000037 0.122058 0.030037</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">-6.903294e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1495.1519402483</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.875322"
                                 y3="-3.56088"
                                 z3="0.199007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.499251"
                                 y3="0.135129"
                                 z3="2.391821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.002595"
                                 y3="1.664608"
                                 z3="0.559728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.38604"
                                 y3="2.92845"
                                 z3="-0.821391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.33266"
                                 y3="0.280166"
                                 z3="0.936094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.94042"
                                 y3="-0.445376"
                                 z3="0.436345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.168961"
                                 y3="1.772127"
                                 z3="-0.238328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.826548"
                                 y3="2.867828"
                                 z3="0.342714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.812136"
                                 y3="0.449274"
                                 z3="-0.244496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.628467"
                                 y3="-0.240561"
                                 z3="0.294585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.229282"
                                 y3="3.803145"
                                 z3="-0.378599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.273461"
                                 y3="-1.798287"
                                 z3="0.602696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.036093"
                                 y3="0.00861"
                                 z3="-0.78379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.765312"
                                 y3="-0.180291"
                                 z3="-1.115674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.681842"
                                 y3="-0.769428"
                                 z3="1.075312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.504082"
                                 y3="-2.209629"
                                 z3="0.05523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.388933"
                                 y3="-1.351423"
                                 z3="-0.630752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.944083"
                                 y3="-0.643675"
                                 z3="-1.737325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.862397"
                                 y3="-1.233552"
                                 z3="0.450224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.998161"
                                 y3="-1.172526"
                                 z3="-0.955048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.190832"
                                 y3="3.296084"
                                 z3="1.291013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.698815"
                                 y3="2.641476"
                                 z3="-0.302892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.618481"
                                 y3="4.574014"
                                 z3="0.313308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.197333"
                                 y3="4.31933"
                                 z3="-1.255032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.620628"
                                 y3="-2.505541"
                                 z3="1.120898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.695507"
                                 y3="0.705456"
                                 z3="-1.308817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.299707"
                                 y3="0.538589"
                                 z3="2.819244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.948522"
                                 y3="0.220274"
                                 z3="-1.728892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.565838"
                                 y3="-0.808415"
                                 z3="2.161163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.32575"
                                 y3="-1.75158"
                                 z3="-1.028527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.040456"
                                 y3="-0.595087"
                                 z3="-2.827645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.674598"
                                 y3="-1.642749"
                                 z3="1.061514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.913183"
                                 y3="-1.534157"
                                 z3="-1.437388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H13FN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.18240319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.464125 0.000000 5.973977 2.438795 0.000000 6.735768 4.656361 2.327811 0.000000 5.058466 1.472389 1.473339 3.613321 0.000000 3.675125 2.496703 2.312309 3.628110 1.548190 0.000000 5.616395 3.518576 1.417344 1.313076 2.420760 2.329106 0.000000 7.419756 3.431269 1.477265 2.500872 2.700374 3.756097 2.349516 0.000000 4.172337 3.520137 2.323414 2.580829 2.454086 1.422614 1.470936 3.627240 0.000000 5.596228 2.411363 2.521970 4.513899 1.536817 2.580935 3.487193 3.210525 3.550244 0.000000 7.846274 4.654066 2.346313 1.516326 3.802049 4.384037 2.242255 1.584262 3.711046 4.500663 0.000000 2.415711 3.175149 3.688982 4.937888 2.647781 1.403195 3.669618 5.123501 2.461592 3.307964 5.781807 0.000000 3.705806 4.753858 3.708029 3.354036 3.792129 2.467119 2.625586 4.936004 1.408224 4.794069 4.737179 2.879946 0.000000 5.890013 3.742315 3.055506 4.436428 2.544458 3.130498 3.632028 3.507022 3.735430 1.418164 4.515468 3.847707 4.816567 0.000000 6.280301 2.704648 3.660131 5.815449 2.576759 3.692434 4.797274 4.148307 4.839728 1.413801 5.612212 4.114163 6.062704 2.446943 0.000000 1.408677 4.469626 4.639145 5.330885 3.875836 2.388070 4.209882 6.079170 2.763764 4.583937 6.443320 1.408314 2.430550 4.870006 5.478006 0.000000 2.415367 5.144294 4.688387 4.729190 4.355151 2.820431 3.852121 6.043178 2.424457 5.221548 6.051161 2.489237 1.413367 5.307819 6.332747 1.410691 0.000000 6.791535 4.861439 4.391758 5.687616 3.849699 4.455730 5.000022 4.597953 5.103400 2.453977 5.629440 4.959486 6.090748 1.410913 2.827633 5.945416 6.467805 0.000000 7.132771 4.117504 4.832131 6.818017 3.871234 4.867080 5.901082 5.103847 5.959435 2.449632 6.541949 5.169063 7.117227 2.821198 1.414163 6.452968 7.332407 2.444714 0.000000 7.367554 5.015363 5.133218 6.769453 4.372943 5.182114 5.990310 5.297903 6.074098 2.836475 6.554454 5.532463 7.134784 2.448662 2.453069 6.661487 7.396373 1.415175 1.413133 0.000000 8.046368 3.417850 2.149595 3.352264 3.155660 4.389899 3.198430 1.102441 4.413608 3.700304 2.249764 5.700801 5.742751 4.267007 4.335669 6.744807 6.801967 5.269385 5.325579 5.735361 0.000000 7.722943 3.870686 2.143171 3.141262 2.996206 4.128037 2.997345 1.108554 4.139558 2.944158 2.252280 5.419041 5.438989 2.937245 3.807894 6.428516 6.475794 3.794800 4.501568 4.500990 1.796411 0.000000 8.442920 5.027250 2.984071 2.141161 4.441808 5.031208 2.908247 2.236078 4.330062 5.313121 1.106549 6.412407 5.281230 5.507075 6.326544 7.045559 6.608892 6.642382 7.336541 7.479628 2.421286 3.079654 0.000000 8.582141 5.558618 3.221936 2.151665 4.597194 5.182438 3.064097 2.248458 4.476213 5.024148 1.102988 6.560459 5.409198 4.767029 6.123622 7.186218 6.738581 5.692861 6.868413 6.685564 2.918290 2.444629 1.786087 0.000000 2.654669 3.137278 4.252884 5.821220 2.950097 2.194347 4.521793 5.618984 3.466255 3.297174 6.496242 1.093130 3.972815 4.012699 3.731283 2.184173 3.473295 4.933878 4.708001 5.236382 6.080229 5.822266 7.125469 7.272755 0.000000 4.598680 5.622810 4.248415 3.242364 4.631050 3.458397 2.944006 5.277536 2.178416 5.640084 4.740854 3.973527 1.093652 5.535557 6.966343 3.431886 2.187353 6.788809 7.998493 7.927452 6.111201 5.818829 5.202415 5.311985 5.066448 0.000000 5.505005 0.991869 2.541969 4.488405 2.003228 2.656484 3.409687 3.581481 3.417883 3.270907 4.570392 3.364858 4.555276 4.501630 3.693486 4.477917 5.001793 5.716839 5.106452 5.970332 3.487259 4.261919 4.760881 5.580392 3.500585 5.347915 0.000000 5.712767 4.146006 2.868537 3.688896 2.735877 2.949482 3.018901 3.363922 3.142786 2.183839 4.005930 3.801066 4.100631 1.097103 3.442015 4.583448 4.742326 2.174567 3.918268 3.440788 4.317308 2.908373 5.057779 4.194173 4.244243 4.688163 4.727044 0.000000 6.405649 2.283475 3.908617 6.202993 2.769998 3.924365 5.134732 4.454958 5.151275 2.164541 5.960669 4.260151 6.381372 3.431187 1.092726 5.665902 6.599162 3.920257 2.188406 3.448898 4.415282 4.327244 6.521119 6.601058 3.757120 7.316899 3.234013 4.336639 0.000000 2.623766 6.207986 5.734332 5.530595 5.448716 3.913116 4.796482 7.054460 3.431722 6.283829 6.932419 3.461147 2.195764 6.291071 7.382216 2.168597 1.093607 7.387849 8.336715 8.344351 7.828911 7.491386 7.453691 7.574004 4.349300 2.552018 6.021564 5.674210 7.652298 0.000000 7.276880 5.850963 5.083373 6.002852 4.718470 5.150089 5.479731 5.190794 5.595623 3.444956 6.002787 5.641348 6.439429 2.174602 3.923273 6.454426 6.836331 1.095649 3.439135 2.181113 5.960341 4.318532 7.069159 5.891346 5.713525 7.026482 6.658023 2.499652 5.015872 7.670417 0.000000 7.837374 4.729069 5.750351 7.821287 4.750343 5.775203 6.891890 5.972392 6.939736 3.439946 7.468583 5.967756 8.098573 3.916998 2.175766 7.270998 8.244342 3.438943 1.095805 2.178348 6.048253 5.391797 8.199063 7.807604 5.365385 9.010616 5.708902 5.014066 2.520359 9.240475 4.346674 0.000000 8.212564 6.077183 6.195599 7.744322 5.468672 6.241874 7.025791 6.264728 7.112447 3.932236 7.486840 6.519683 8.123934 3.441736 3.446354 7.596051 8.343212 2.181805 2.181191 1.095762 6.680666 5.390283 8.424607 7.519030 6.173449 8.896176 7.041975 4.345289 4.357327 9.250531 2.514314 2.512613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H13FN2O</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="3.5146"
                                 y3="-2.966737"
                                 z3="0.022981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.52325"
                                 y3="-0.105348"
                                 z3="2.339202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.316116"
                                 y3="1.582083"
                                 z3="0.590662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.804756"
                                 y3="3.15656"
                                 z3="-0.706787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.37955"
                                 y3="0.141884"
                                 z3="0.894849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0126"
                                 y3="-0.298616"
                                 z3="0.38029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.81199"
                                 y3="1.952329"
                                 z3="-0.183391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.36097"
                                 y3="2.612212"
                                 z3="0.419124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.698786"
                                 y3="0.7803"
                                 z3="-0.243344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.546573"
                                 y3="-0.58607"
                                 z3="0.209323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.501777"
                                 y3="3.768506"
                                 z3="-0.240163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.599945"
                                 y3="-1.568542"
                                 z3="0.486453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.987894"
                                 y3="0.61148"
                                 z3="-0.784449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.684452"
                                 y3="-0.482687"
                                 z3="-1.198332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.482269"
                                 y3="-1.346566"
                                 z3="0.947532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.889969"
                                 y3="-1.706934"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.596117"
                                 y3="-0.660941"
                                 z3="-0.691621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.747847"
                                 y3="-1.132879"
                                 z3="-1.85948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.547252"
                                 y3="-1.997655"
                                 z3="0.282888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.684245"
                                 y3="-1.893572"
                                 z3="-1.119733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.806567"
                                 y3="2.914108"
                                 z3="1.381246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.169334"
                                 y3="2.254595"
                                 z3="-0.249868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.272889"
                                 y3="4.564271"
                                 z3="0.493879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.015132"
                                 y3="4.236036"
                                 z3="-1.097172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.093209"
                                 y3="-2.413465"
                                 z3="0.960011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.503137"
                                 y3="1.447814"
                                 z3="-1.265223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.180193"
                                 y3="0.422632"
                                 z3="2.797687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.957026"
                                 y3="0.098067"
                                 z3="-1.779029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.367104"
                                 y3="-1.416846"
                                 z3="2.031897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.594869"
                                 y3="-0.85252"
                                 z3="-1.093824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.845583"
                                 y3="-1.049181"
                                 z3="-2.947547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.268496"
                                 y3="-2.585887"
                                 z3="0.861315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.509335"
                                 y3="-2.400185"
                                 z3="-1.632826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H13FN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.18240319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,14,15,17,13,11,8,12,10,16,9,6,7,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33FONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s1s12;s13s16;s14;s15;s18s19;s8;s8;s11;s11;s12;s13;s2;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4263937 0.3129324 0.2199621</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= 10731 NPrTT= 55737 LenC2= 9756 LenP2D= 32332.</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= 226 RedAO= T EigKep= 4.37D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33.</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">-900.655755204422</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.668207762502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012452558080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.817141459507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148933697005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.382810317718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.434331141790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.877648634753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494838317036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.915419394666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037770759913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916763163393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001343768727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916848128010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084964618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916865757581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017629570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916872361985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006604404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916734726650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137635335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916735104376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916734987109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916735166346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916735190994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916735191423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916735191534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.916735191542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-900.916735192</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">8.965475596564e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.092291138549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799674903453e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   939524096 MDV=   610349443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349443 LenY=   610297926</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523536 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=334858008.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.58D+02 9.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.69D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.12D+00 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.12D-03 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.40D-07 3.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.52D-11 3.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.34D-15 4.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 495 with 102 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 184.26 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">210.320 6.374 200.134 -11.742 -14.575 142.326</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.760 25.199 402.115 -43.545 -67.215 300.373</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">PT2933.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T02:40:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-24.28212 -18.77631 -14.02695 -13.98638 -10.01952 -10.00491 -9.97236 -9.94112 -9.94037 -9.93704 -9.93446 -9.93223 -9.93206 -9.92975 -9.92460 -9.91359 -9.91316 -9.91259 -9.91154 -9.90787 -1.11078 -0.96017 -0.91282 -0.82068 -0.79996 -0.78131 -0.73239 -0.71354 -0.69526 -0.68026 -0.66621 -0.63321 -0.59479 -0.56637 -0.55991 -0.55344 -0.53303 -0.51966 -0.49257 -0.47921 -0.47096 -0.45321 -0.43999 -0.43749 -0.42148 -0.41211 -0.40319 -0.40012 -0.39683 -0.39106 -0.38173 -0.37659 -0.37104 -0.35638 -0.35077 -0.34490 -0.33457 -0.32792 -0.32277 -0.31902 -0.30951 -0.30692 -0.29668 -0.26085 -0.24452 -0.23523 -0.23173 -0.22539 -0.21843 -0.18935</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.07796 -0.06711 -0.04887 -0.04178 0.01097 0.03843 0.04855 0.06885 0.07986 0.08198 0.09021 0.09503 0.10183 0.11283 0.12094 0.12365 0.12728 0.13091 0.13677 0.14085 0.15064 0.15729 0.16257 0.17009 0.17332 0.18268 0.19487 0.19665 0.21530 0.21679 0.22333 0.22693 0.23088 0.23887 0.24258 0.25814 0.26073 0.26798 0.27375 0.27464 0.28062 0.29300 0.30065 0.30581 0.31390 0.31494 0.32237 0.33153 0.33843 0.34585 0.34722 0.34936 0.35739 0.36156 0.37668 0.37987 0.38222 0.38762 0.38970 0.39711 0.40095 0.40503 0.41004 0.41860 0.42703 0.43167 0.44528 0.45444 0.46181 0.46778 0.48092 0.48683 0.49096 0.50637 0.51580 0.52794 0.54901 0.55439 0.56434 0.57659 0.59316 0.60114 0.61354 0.62375 0.62980 0.64096 0.65315 0.65671 0.66619 0.69693 0.70457 0.71902 0.73457 0.74843 0.76293 0.79719 0.81401 0.84219 0.87238 0.88201 0.90209 0.90659 0.90999 0.91622 0.92278 0.93461 0.94269 0.97051 0.97586 0.98425 1.00585 1.01264 1.01761 1.04579 1.06598 1.07902 1.08302 1.10077 1.12881 1.15213 1.16100 1.17004 1.17483 1.20937 1.25240 1.26659 1.29042 1.31855 1.35151 1.41204 1.41896 1.45543 1.50726 1.58285 1.77957 1.92522 22.25538 22.36561 22.47697 22.52732 22.55453 22.55479 22.56045 22.60967 22.61805 22.64425 22.66341 22.67960 22.68914 22.70279 22.76937 22.78569 31.52434 31.57489 41.55142 52.98297</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">F O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.199580 -0.432472 -0.297577 -0.060148 -0.056557 0.342691 0.024379 -0.373249 0.190163 0.425769 -0.493493 -0.559742 -0.361786 -0.380560 -0.409653 0.361829 -0.381398 -0.234356 -0.213087 -0.242431 0.238731 0.238737 0.232530 0.237296 0.289208 0.273882 0.354210 0.248917 0.288744 0.260748 0.229743 0.227963 0.230550</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">F O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.199580 -0.078262 -0.297577 -0.060148 -0.056557 0.342691 0.024379 0.104219 0.190163 0.425769 -0.023667 -0.270534 -0.087904 -0.131644 -0.120909 0.361829 -0.120650 -0.004613 0.014875 -0.011881</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">-6.86158630e-01 2.65982094e-01 1.17149459e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10320112e+02 6.37370637e+00 2.00134069e+02 -1.17418370e+01 -1.45754449e+01 1.42325584e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0791 -4.4058 -0.0004 -0.0001 0.0003 6.8097 21.4308 49.8073 54.4413</array>
                     </module>
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                             units="nonsi:hartree">-900.708836</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.658</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.005</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.760</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.998</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.423</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.443907</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.966171</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.438060</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000213820</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8940</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8548 -7.3841 2.5292 2.0413 2.0778 4.6846</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.968E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.732E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2522187</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2682215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H13F1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6201343 0.3989304 0.1075736</array>
                  <array dataType="xsd:double"
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H13FN2O/c17-12-6-7-13-14(10-12)16(20,11-4-2-1-3-5-11)19-9-8-18-15(13)19/h1-7,10,20H,8-9H2">
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            </molecule>
         </module>
      </module>
   </module>
</module>
