<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019627</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.0581"
                        y3="-0.4099"
                        z3="-0.1373"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9104"
                        y3="0.5759"
                        z3="-2.2881"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7796"
                        y3="0.1320"
                        z3="2.4832"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.9550"
                        y3="-2.9217"
                        z3="-0.1495"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.8894"
                        y3="-1.1777"
                        z3="-1.1934"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8230"
                        y3="-1.3964"
                        z3="1.1385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4969"
                        y3="0.4118"
                        z3="0.0934"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7678"
                        y3="1.9155"
                        z3="0.2412"/>
                  <atom elementType="C" id="a9" x3="0.9886" y3="0.1919" z3="0.0316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1156"
                        y3="-0.0319"
                        z3="-1.2354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0440"
                        y3="-0.2729"
                        z3="1.3491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4842"
                        y3="-1.0886"
                        z3="-0.1768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8484"
                        y3="1.2724"
                        z3="0.1835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2310"
                        y3="2.1828"
                        z3="0.3809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2628"
                        y3="-1.9049"
                        z3="-0.0738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8629"
                        y3="-1.2925"
                        z3="-0.2342"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2270"
                        y3="1.0687"
                        z3="0.1261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7344"
                        y3="-0.2139"
                        z3="-0.0828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.9279"
                        y3="2.9594"
                        z3="-0.4561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3805"
                        y3="2.4927"
                        z3="-0.6104"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.3254"
                        y3="2.3292"
                        z3="1.1585"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8258"
                        y3="-1.9439"
                        z3="-0.2940"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5503"
                        y3="2.3000"
                        z3="0.3460"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.2509"
                        y3="-1.5084"
                        z3="-2.0838"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1359"
                        y3="-1.8884"
                        z3="1.9709"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7590"
                        y3="1.7616"
                        z3="1.2324"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2584"
                        y3="-2.2910"
                        z3="-0.3958"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.9072"
                        y3="1.9073"
                        z3="0.2432"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9855"
                        y3="3.1338"
                        z3="-0.2908"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4636"
                        y3="3.4303"
                        z3="-1.3155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C 13 H 11 F 1 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.14910319999984</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/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/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-20449.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=000019627.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019627</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 13 13 14 14 16 16 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">18 10 11 15 10 15 24 11 15 25 8 9 10 11 14 20 21 12 13 16 22 17 23 19 26 18 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3392 1.2328 1.2329 1.2324 1.3833 1.3863 1.0163 1.3833 1.3862 1.0163 1.535 1.503 1.5315 1.5313 1.494 1.0993 1.0992 1.3888 1.3892 1.3949 1.0857 1.3947 1.0822 1.3377 1.0869 1.3949 1.0861 1.395 1.0861 1.0846 1.0844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 14 14 20 7 7 12 2 2 5 3 3 6 9 9 16 9 9 17 8 8 19 4 4 5 12 12 18 13 13 18 1 1 16 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">15 24 24 15 25 25 9 10 11 10 11 11 14 20 21 20 21 21 12 13 13 5 7 7 6 7 7 16 22 22 17 23 23 19 26 26 5 6 6 18 27 27 18 28 28 16 17 17 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">127.5696 116.2264 116.1729 127.5709 116.2241 116.1689 108.7664 107.2208 107.2174 108.7375 108.749 115.9522 110.9231 112.1844 112.2095 108.8788 104.4069 107.8826 119.5897 119.567 120.8432 121.8331 122.0623 116.0809 121.8406 122.0623 116.0733 119.5824 121.7454 118.6719 119.5818 125.7655 114.6525 123.7534 118.6675 117.5238 122.3094 122.3147 115.367 120.0016 120.0298 119.9686 119.9962 120.1203 119.8835 119.9957 120.0095 119.9948 120.3994 121.6642 117.9363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">15 15 24 24 10 10 24 24 15 15 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 20 20 21 21 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 8 8 26 26 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 14 20 21 14 20 21 14 20 21 12 13 12 13 12 13 2 5 2 5 2 5 3 6 3 6 3 6 19 26 19 26 19 26 16 22 16 22 17 23 17 23 18 27 18 27 18 28 18 28 29 30 29 30 1 17 1 17 1 16 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-175.7457 5.9894 2.1324 -176.1326 -179.6987 1.3635 2.4223 -176.5155 175.5248 -6.2179 -2.1933 176.0641 179.8253 -1.2369 -2.4555 176.4823 -176.9705 61.0237 -60.623 65.6098 -56.396 -178.0427 -59.5391 178.4551 56.8084 -176.4479 3.5422 -59.9969 119.9932 67.0988 -112.9111 49.237 -132.5024 -68.2017 110.0589 168.9395 -12.7999 -49.1421 132.6047 68.3007 -109.9525 -168.8465 12.9003 -121.1724 61.602 2.743 -174.4826 117.7612 -59.4644 179.9966 -0.222 0.0067 179.7881 -179.9951 -0.1752 -0.0051 179.8147 -0.006 179.9354 -179.7941 0.1473 0.0029 179.9667 -179.8363 0.1275 -178.6636 1.4818 -1.4086 178.7368 179.9684 0.0038 0.0271 -179.9376 -179.9669 -0.0022 0.0692 -179.9662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 48637 LenC2= 8465 LenP2D= 28465.</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= 212 RedAO= T EigKep= 4.94D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 29 out of a maximum of 169</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="84">0.00152 0.00256 0.00566 0.00709 0.01134 0.01652 0.01755 0.01842 0.01901 0.01929 0.02012 0.02148 0.02153 0.02166 0.02175 0.02205 0.02228 0.02464 0.02705 0.02953 0.03199 0.03521 0.04229 0.04624 0.05539 0.05667 0.07400 0.08170 0.09115 0.13211 0.14502 0.15161 0.15776 0.15955 0.15977 0.16004 0.16012 0.16024 0.16141 0.16516 0.18556 0.21253 0.21649 0.22043 0.22459 0.22882 0.22997 0.23556 0.24949 0.25077 0.25202 0.25301 0.27409 0.29166 0.29583 0.32574 0.33735 0.33903 0.34070 0.35224 0.35259 0.35328 0.35373 0.35485 0.35610 0.36125 0.38812 0.42407 0.43342 0.44602 0.44956 0.44998 0.45917 0.46455 0.46765 0.47224 0.47993 0.49504 0.51177 0.53296 0.59226 0.89362 0.89750 0.91359</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.13221711D-08.</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">0.00046263 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.66016 2.37576 2.37737 2.36968 2.65633 2.65460 1.93783 2.65404 2.66039 1.93816 2.97587 2.95791 2.92195 2.91263 2.86613 2.08415 2.08764 2.68120 2.68495 2.66853 2.06605 2.66454 2.06793 2.56372 2.07851 2.65170 2.06659 2.65452 2.06666 2.07124 2.07264 2.22237 2.03918 2.01913 2.22289 2.04098 2.01618 1.90390 1.90214 1.90297 1.87749 1.90413 1.97219 1.98210 1.86956 1.86078 1.92929 1.92289 1.89589 2.12521 2.08024 2.07583 2.09241 2.14947 2.03992 2.09344 2.14769 2.04102 2.10850 2.10801 2.06642 2.10996 2.09441 2.07881 2.17025 2.02503 2.08780 2.14860 2.14326 1.99082 2.06764 2.11864 2.09689 2.06652 2.11926 2.09741 2.07286 2.07247 2.13785 2.12008 2.12035 2.04275 -2.99383 0.20250 0.06798 -3.01888 3.13143 0.02317 0.06883 -3.03942 2.98515 -0.20380 -0.06718 3.02705 -3.13130 -0.02293 -0.07788 3.03049 -3.06950 1.07854 -0.94858 1.16841 -0.96673 -2.99386 -0.99165 -3.12679 1.12927 1.80498 -1.26942 -2.41738 0.79140 -0.27215 2.93663 0.68303 -2.51525 -1.37894 1.70596 2.80144 -0.39684 -0.67537 2.51519 1.40234 -1.69028 -2.79331 0.39725 -1.86259 1.29440 0.23915 -2.88705 2.33473 -0.79147 -3.08811 0.02914 -0.01354 3.10371 3.08771 -0.05942 0.01139 -3.13574 0.00629 3.14134 -3.11153 0.02352 -0.00206 3.13960 -3.13816 0.00350 -3.12865 0.01666 -0.00297 -3.14085 3.14139 0.00344 0.00625 -3.13170 3.13971 -0.00553 -0.00196 3.13599</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00006 0.00005 0.00002 0.00006 0.00000 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00006 -0.00006 0.00002 0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00005 0.00001 0.00001 0.00004 -0.00002 0.00005 0.00001 0.00003 0.00001 0.00001 -0.00012 0.00004 0.00015 0.00008 0.00008 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00007 -0.00004 0.00005 -0.00004 0.00002 0.00006 0.00008 0.00005 -0.00011 -0.00010 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00008 0.00006 0.00001 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00006 0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00021 0.00013 0.00009 0.00000 -0.00002 -0.00018 0.00010 -0.00006 -0.00044 -0.00045 -0.00008 -0.00009 0.00019 0.00035 -0.00016 0.00000 -0.00006 -0.00006 0.00001 -0.00016 -0.00016 -0.00010 -0.00013 -0.00013 -0.00006 -0.00063 -0.00041 -0.00051 -0.00030 -0.00067 -0.00045 -0.00033 -0.00025 -0.00042 -0.00034 -0.00026 -0.00017 0.00038 0.00039 0.00038 0.00039 0.00031 0.00032 0.00039 0.00036 0.00042 0.00039 0.00032 0.00029 0.00008 0.00008 -0.00013 -0.00013 -0.00009 -0.00009 0.00011 0.00011 0.00006 0.00012 0.00006 0.00012 -0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00008 0.00007 -0.00005 -0.00004 0.00003 -0.00010 -0.00003 0.00002 -0.00005 -0.00002 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00007 0.00004 0.00002 0.00004 -0.00002 0.00005 0.00001 0.00006 -0.00001 0.00000 -0.00018 -0.00020 0.00001 0.00008 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00006 0.00005 0.00000 0.00001 0.00004 0.00001 0.00006 0.00001 0.00002 0.00000 0.00004 0.00005 -0.00009 -0.00004 0.00000 0.00003 0.00009 0.00007 0.00017 -0.00022 -0.00012 0.00001 0.00007 0.00001 -0.00004 -0.00006 0.00011 -0.00009 0.00003 -0.00014 0.00009 0.00007 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 -0.00006 -0.00004 0.00010 -0.00003 -0.00023 0.00026 -0.00006 -0.00003 0.00009 -0.00004 0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00010 0.00014 -0.00006 -0.00002 -0.00022 -0.00025 -0.00006 -0.00009 0.00017 -0.00008 0.00025 0.00000 0.00019 0.00021 0.00011 0.00013 0.00004 0.00007 0.00019 0.00022 0.00025 0.00037 0.00005 0.00008 0.00020 -0.00006 0.00024 -0.00005 0.00025 -0.00025 0.00005 -0.00022 -0.00026 -0.00024 -0.00028 0.00005 0.00001 -0.00007 0.00019 0.00006 0.00032 -0.00029 -0.00003 0.00021 0.00002 0.00022 0.00003 0.00015 -0.00005 0.00035 0.00028 0.00003 -0.00003 -0.00032 -0.00020 -0.00002 0.00010 0.00001 -0.00007 0.00008 0.00000 -0.00003 0.00008 -0.00015 -0.00004 -0.00026 0.00037 -0.00006 0.00057 -0.00004 -0.00007 0.00004 0.00001 0.00005 0.00008 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00011 0.00004 0.00003 0.00008 -0.00004 0.00010 0.00002 0.00009 -0.00001 0.00002 -0.00030 -0.00016 0.00016 0.00016 0.00009 0.00006 0.00003 -0.00003 0.00008 0.00000 0.00007 -0.00006 0.00008 -0.00001 0.00001 0.00005 0.00001 0.00007 0.00002 0.00002 0.00001 0.00003 0.00011 -0.00017 -0.00007 0.00006 -0.00002 0.00011 0.00013 0.00025 -0.00017 -0.00023 -0.00009 0.00008 0.00003 -0.00001 -0.00008 0.00013 -0.00017 0.00009 -0.00013 0.00001 0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00005 0.00007 0.00001 -0.00029 0.00028 -0.00009 -0.00005 0.00015 -0.00007 0.00003 0.00004 0.00004 -0.00008 0.00004 0.00000 -0.00006 0.00005 0.00005 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00031 0.00027 0.00002 -0.00002 -0.00024 -0.00042 0.00004 -0.00015 -0.00027 -0.00053 0.00017 -0.00009 0.00038 0.00056 -0.00006 0.00013 -0.00001 0.00001 0.00020 0.00006 0.00008 0.00027 -0.00008 -0.00005 0.00013 -0.00068 -0.00017 -0.00056 -0.00005 -0.00092 -0.00040 -0.00056 -0.00051 -0.00066 -0.00062 -0.00020 -0.00016 0.00031 0.00057 0.00045 0.00072 0.00002 0.00029 0.00060 0.00038 0.00064 0.00041 0.00047 0.00024 0.00042 0.00036 -0.00010 -0.00016 -0.00041 -0.00029 0.00009 0.00021 0.00007 0.00005 0.00014 0.00012 -0.00005 0.00010 -0.00017 -0.00002 -0.00022 0.00030 0.00001 0.00053 -0.00008 -0.00003 -0.00006 -0.00001 0.00007 0.00002 -0.00007 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.66005 2.37580 2.37740 2.36976 2.65630 2.65470 1.93785 2.65413 2.66038 1.93817 2.97557 2.95774 2.92210 2.91278 2.86622 2.08422 2.08767 2.68118 2.68503 2.66854 2.06612 2.66448 2.06801 2.56371 2.07852 2.65175 2.06661 2.65459 2.06668 2.07127 2.07265 2.22240 2.03929 2.01897 2.22282 2.04104 2.01617 1.90401 1.90227 1.90323 1.87732 1.90390 1.97210 1.98218 1.86958 1.86077 1.92921 1.92303 1.89572 2.12530 2.08011 2.07584 2.09247 2.14943 2.03990 2.09341 2.14768 2.04105 2.10847 2.10796 2.06650 2.10997 2.09412 2.07909 2.17016 2.02498 2.08795 2.14853 2.14330 1.99086 2.06768 2.11855 2.09693 2.06652 2.11920 2.09747 2.07291 2.07246 2.13781 2.12010 2.12034 2.04273 -2.99352 0.20277 0.06800 -3.01889 3.13119 0.02275 0.06887 -3.03957 2.98488 -0.20433 -0.06700 3.02697 -3.13092 -0.02237 -0.07794 3.03061 -3.06951 1.07856 -0.94839 1.16847 -0.96665 -2.99359 -0.99173 -3.12684 1.12940 1.80430 -1.26959 -2.41794 0.79136 -0.27307 2.93623 0.68247 -2.51577 -1.37960 1.70535 2.80124 -0.39700 -0.67506 2.51577 1.40279 -1.68957 -2.79329 0.39754 -1.86199 1.29478 0.23978 -2.88664 2.33519 -0.79123 -3.08768 0.02950 -0.01363 3.10355 3.08730 -0.05971 0.01148 -3.13553 0.00636 3.14139 -3.11139 0.02364 -0.00211 3.13970 -3.13833 0.00348 -3.12887 0.01696 -0.00296 -3.14032 3.14131 0.00341 0.00619 -3.13171 3.13977 -0.00551 -0.00203 3.13587</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">0.000065 0.000017 0.001437 0.000463</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.042407e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 13 13 14 14 16 16 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">18 10 11 15 10 15 24 11 15 25 8 9 10 11 14 20 21 12 13 16 22 17 23 19 26 18 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4077 1.2572 1.2581 1.254 1.4057 1.4048 1.0255 1.4045 1.4078 1.0256 1.5748 1.5653 1.5462 1.5413 1.5167 1.1029 1.1047 1.4188 1.4208 1.4121 1.0933 1.41 1.0943 1.3567 1.0999 1.4032 1.0936 1.4047 1.0936 1.0961 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 14 14 20 7 7 12 2 2 5 3 3 6 9 9 16 9 9 17 8 8 19 4 4 5 12 12 18 13 13 18 1 1 16 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">15 24 24 15 25 25 9 10 11 10 11 11 14 20 21 20 21 21 12 13 13 5 7 7 6 7 7 16 22 22 17 23 23 19 26 26 5 6 6 18 27 27 18 28 28 16 17 17 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">127.3321 116.8364 115.6879 127.3621 116.9398 115.5189 109.0857 108.9843 109.0324 107.5722 109.0986 112.9984 113.5661 107.1176 106.6146 110.54 110.1735 108.6264 121.7655 119.1887 118.936 119.8863 123.1554 116.879 119.9452 123.0538 116.9418 120.8081 120.7803 118.3974 120.8916 120.0007 119.1069 124.3462 116.0258 119.6223 123.1058 122.7999 114.0654 118.4672 121.3889 120.1428 118.4027 121.4244 120.1729 118.7661 118.7437 122.4898 121.4717 121.4869 117.0411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">15 15 24 24 10 10 24 24 15 15 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 20 20 21 21 7 7 13 13 7 7 12 12 9 9 22 22 9 9 23 23 8 8 26 26 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 14 20 21 14 20 21 14 20 21 12 13 12 13 12 13 2 5 2 5 2 5 3 6 3 6 3 6 19 26 19 26 19 26 16 22 16 22 17 23 17 23 18 27 18 27 18 28 18 28 29 30 29 30 1 17 1 17 1 16 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-171.5338 11.6024 3.8949 -172.969 179.4175 1.3277 3.9438 -174.146 171.0367 -11.677 -3.8489 173.4374 -179.4102 -1.3139 -4.4623 173.634 -175.8694 61.796 -54.3499 66.9449 -55.3897 -171.5355 -56.8173 -179.1519 64.7023 103.4178 -72.7326 -138.5055 45.3441 -15.5931 168.2565 39.1346 -144.1134 -79.0076 97.7444 160.5109 -22.7371 -38.6957 144.1099 80.3484 -96.846 -160.0448 22.7608 -106.7187 74.1635 13.702 -165.4158 133.7702 -45.3476 -176.9355 1.6696 -0.7757 177.8295 176.913 -3.4044 0.6527 -179.6647 0.3603 179.9855 -178.2774 1.3477 -0.1182 179.886 -179.8036 0.2006 -179.2582 0.9547 -0.1701 -179.9572 179.9882 0.197 0.3583 -179.433 179.892 -0.3167 -0.1121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.0581"
                                 y3="-0.4099"
                                 z3="-0.1373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.9104"
                                 y3="0.5759"
                                 z3="-2.2881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.7796"
                                 y3="0.1320"
                                 z3="2.4832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.9550"
                                 y3="-2.9217"
                                 z3="-0.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.8894"
                                 y3="-1.1777"
                                 z3="-1.1934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8230"
                                 y3="-1.3964"
                                 z3="1.1385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.4969"
                                 y3="0.4118"
                                 z3="0.0934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7678"
                                 y3="1.9155"
                                 z3="0.2412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.9886" y3="0.1919" z3="0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1156"
                                 y3="-0.0319"
                                 z3="-1.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0440"
                                 y3="-0.2729"
                                 z3="1.3491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4842"
                                 y3="-1.0886"
                                 z3="-0.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8484"
                                 y3="1.2724"
                                 z3="0.1835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2310"
                                 y3="2.1828"
                                 z3="0.3809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2628"
                                 y3="-1.9049"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8629"
                                 y3="-1.2925"
                                 z3="-0.2342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.2270"
                                 y3="1.0687"
                                 z3="0.1261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.7344"
                                 y3="-0.2139"
                                 z3="-0.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.9279"
                                 y3="2.9594"
                                 z3="-0.4561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3805"
                                 y3="2.4927"
                                 z3="-0.6104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.3254"
                                 y3="2.3292"
                                 z3="1.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.8258"
                                 y3="-1.9439"
                                 z3="-0.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5503"
                                 y3="2.3000"
                                 z3="0.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.2509"
                                 y3="-1.5084"
                                 z3="-2.0838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1359"
                                 y3="-1.8884"
                                 z3="1.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.7590"
                                 y3="1.7616"
                                 z3="1.2324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.2584"
                                 y3="-2.2910"
                                 z3="-0.3958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.9072"
                                 y3="1.9073"
                                 z3="0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9855"
                                 y3="3.1338"
                                 z3="-0.2908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.4636"
                                 y3="3.4303"
                                 z3="-1.3155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 F 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.14910319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5907373 0.2764578 0.2384242</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 x3="-1.8467"
                                 y3="-1.700071"
                                 z3="0.516992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.578825"
                                 y3="0.434108"
                                 z3="0.133002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.795402"
                                 y3="1.893404"
                                 z3="0.683841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.956172"
                                 y3="0.135747"
                                 z3="0.063771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.135705"
                                 y3="0.352266"
                                 z3="-1.307139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.244881"
                                 y3="-0.569944"
                                 z3="1.09417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.602528"
                                 y3="-0.681018"
                                 z3="1.027204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.739236"
                                 y3="0.762747"
                                 z3="-0.942406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.254411"
                                 y3="2.254717"
                                 z3="0.886544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.115737"
                                 y3="-1.921929"
                                 z3="-0.846954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.99915"
                                 y3="-0.884871"
                                 z3="0.982512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.13498"
                                 y3="0.570568"
                                 z3="-0.99816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.734931"
                                 y3="-0.254655"
                                 z3="-0.032611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.951285"
                                 y3="3.101655"
                                 z3="0.088049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.321568"
                                 y3="2.584654"
                                 z3="-0.033106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.251327"
                                 y3="1.952794"
                                 z3="1.64347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.034299"
                                 y3="-1.149348"
                                 z3="1.83535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.259432"
                                 y3="1.400773"
                                 z3="-1.690872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.016523"
                                 y3="-0.950738"
                                 z3="-2.669222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.198103"
                                 y3="-2.418392"
                                 z3="1.159209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.749336"
                                 y3="1.795033"
                                 z3="1.754599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.507103"
                                 y3="-1.512245"
                                 z3="1.720301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.745827"
                                 y3="1.047391"
                                 z3="-1.769868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.002922"
                                 y3="3.339139"
                                 z3="0.285519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.488435"
                                 y3="3.576408"
                                 z3="-0.785643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 F 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.14910319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.703091 0.000000 6.798060 4.814876 0.000000 8.277262 4.640920 4.640180 0.000000 7.070549 2.305988 4.084892 2.338812 0.000000 7.110238 4.083334 2.306329 2.338171 2.359695 0.000000 5.779082 2.469345 2.464445 4.229612 2.516352 2.511907 0.000000 6.416963 2.904276 2.896697 5.561305 3.751339 3.747816 1.574761 0.000000 4.215399 3.171744 3.206575 4.953437 3.368724 3.381083 1.565256 2.557705 0.000000 6.432497 1.257197 3.738591 3.654663 1.405670 2.836380 1.546228 2.540652 2.510423 0.000000 6.481360 3.738863 1.258052 3.653813 2.837957 1.404459 1.541297 2.537417 2.530683 2.574621 0.000000 3.702777 4.554377 3.126152 5.361047 4.313334 3.632624 2.607950 3.534914 1.418832 3.743629 2.850362 0.000000 3.701184 3.045524 4.585446 5.782678 3.914964 4.588490 2.576414 3.216746 1.420813 2.926911 3.850800 2.445917 0.000000 7.922622 3.420575 3.234149 5.662276 4.067132 3.992887 2.586509 1.516688 3.933806 3.111763 3.006821 4.849155 4.638992 0.000000 7.430129 3.627899 3.630930 1.253980 1.404753 1.407818 2.978812 4.317798 3.807896 2.518768 2.520756 4.344862 4.698660 4.524225 0.000000 2.419050 5.527139 4.457814 6.444545 5.444498 4.935941 3.906824 4.712392 2.461606 4.885697 4.257164 1.412128 2.829724 6.120958 5.530325 0.000000 2.420057 4.359119 5.584313 6.801918 5.132567 5.680548 3.884649 4.475145 2.462514 4.287409 4.986161 2.831427 1.410015 5.952647 5.814244 2.461669 0.000000 1.407697 5.416335 5.500895 7.063511 5.757225 5.791882 4.371534 5.064719 2.807705 5.071082 5.115425 2.419119 2.417775 6.558507 6.137855 1.403218 1.404714 0.000000 8.828139 3.476081 4.542551 6.222638 4.500223 4.945773 3.570210 2.542179 4.905652 3.577992 4.171899 5.993984 5.341659 1.356662 5.177718 7.218042 6.680485 7.482304 0.000000 6.239039 2.577676 3.952320 6.151138 4.073855 4.581212 2.172239 1.102887 2.763901 2.696207 3.474874 3.935863 2.897082 2.165755 4.918402 4.908793 4.115288 4.951451 2.682794 0.000000 6.140283 3.923536 2.676523 6.205929 4.604399 4.142171 2.166835 1.104732 2.693541 3.471298 2.766421 3.279257 3.473515 2.162508 4.969075 4.365181 4.511744 4.855135 3.320993 1.793067 0.000000 4.573791 5.092650 2.419252 5.162709 4.495762 3.215822 2.829750 3.732575 2.189992 4.103535 2.465708 1.093306 3.445138 4.827370 4.208843 2.158222 3.924252 3.403406 6.083499 4.390020 3.363470 0.000000 4.581064 2.317842 5.083261 5.888386 3.759451 4.913039 2.764081 3.178725 2.184269 2.642593 4.232230 3.440859 1.094299 4.440651 4.810853 3.923999 2.164895 3.408573 4.877264 2.578628 3.702021 4.357527 0.000000 7.614145 2.502092 5.102696 2.538212 1.025453 3.277545 3.440529 4.563257 4.181700 2.080608 3.860512 5.180140 4.474779 4.793224 2.067297 6.204553 5.625372 6.365177 4.989811 4.724508 5.490512 5.444091 4.149536 0.000000 7.685745 5.100551 2.504184 2.533385 3.275683 1.025628 3.436848 4.559072 4.203934 3.858511 2.080774 4.180992 5.480791 4.681396 2.068321 5.421656 6.483047 6.426748 5.673235 5.474804 4.809544 3.537805 5.887574 4.104128 0.000000 8.395132 4.302499 2.771409 5.639516 4.456082 3.816042 3.031965 2.230260 4.398059 3.749617 2.879700 5.059512 5.337296 1.099900 4.580976 6.389296 6.610762 7.031435 2.127306 3.116641 2.505452 4.794976 5.300654 5.257991 4.290840 0.000000 2.645566 6.568961 4.889023 7.014285 6.295402 5.490577 4.796104 5.584285 3.459367 5.847859 4.884805 2.190600 3.923130 6.933989 6.194753 1.093594 3.444796 2.169364 8.103277 5.875180 5.112552 2.501938 5.017350 7.077687 5.803904 7.076885 0.000000 2.647135 4.776289 6.620293 7.583318 5.814240 6.637366 4.764414 5.230601 3.460564 4.952441 5.977094 3.924887 2.189092 6.672107 6.635251 3.444816 1.093630 2.171061 7.247287 4.682224 5.333654 5.017534 2.512624 6.164903 7.478064 7.427515 4.334744 0.000000 9.893714 4.372156 5.124885 6.628122 5.154126 5.486028 4.492984 3.540762 5.907919 4.436091 4.851973 6.937783 6.412330 2.143477 5.702876 8.207136 7.762890 8.537619 1.096053 3.771358 4.223796 6.922578 5.946071 5.574882 6.096710 2.472638 9.055110 8.337856 0.000000 8.645061 3.051900 5.248313 6.561394 4.582716 5.472651 3.790062 2.803257 4.942163 3.535100 4.719361 6.176413 5.080794 2.144258 5.511295 7.289923 6.379893 7.346727 1.096795 2.499040 3.679860 6.450739 4.427114 4.926014 6.309071 3.113551 8.253522 6.799312 1.870122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5419032 0.2644665 0.2376320</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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 48637 LenC2= 8440 LenP2D= 28187.</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= 212 RedAO= T EigKep= 5.45D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30.</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">-935.412808539920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.012252779763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400555760157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.695333997958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.683081218195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.854534326653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159200328695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.861328277516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006793950863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867357698048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006029420532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867735672462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377974414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867761258304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025585842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867768323279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007064975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867663731493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104591786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867662453084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001278408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664313546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001860462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664321656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664367436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664372446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664372652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664372736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.867664372717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-935.867664373</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.328438289752e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.072819518717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762125841228e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   402653184 MDV=   147602868</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602868 LenY=   147557483</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=  22578 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">-2.40945885e-01 1.82978477e-01 3.84064341e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048344140 -0.007558719 -0.002104348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003655785 0.013496832 -0.028737458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004800133 0.008657918 0.031868022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020068104 -0.029703724 -0.001918561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000825136 -0.001530620 -0.008448974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126452 -0.001938115 0.009353637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007029673 0.013025577 0.001885856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017197649 0.015817335 0.006302213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010723511 0.003238576 0.000987539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004633817 -0.001635598 0.021838156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004399447 -0.000514187 -0.023485453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009632358 -0.009316242 -0.001014320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020930250 0.007075854 0.000676804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138338 0.000486003 0.000128466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004837081 0.009172749 -0.000643541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005776599 -0.015452988 -0.002443207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012044433 0.005970917 0.000759042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042484864 0.007222508 0.001944927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009508514 0.006541041 -0.006040908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787183 -0.004126998 -0.003573010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008069942 -0.006096347 0.003748883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004753079 -0.004616735 -0.000923089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007635125 0.001738600 0.000444724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004100382 -0.004224856 -0.006102254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003451642 -0.005695292 0.005406041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001231053 -0.005404454 0.008496481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003897227 -0.005129650 -0.000899249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004928432 0.003751029 0.000486335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007684371 0.003271609 -0.000819845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221065 0.003477977 -0.007172910</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048344140</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011545153</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">-935.889520225241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889543819388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023594147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889543527036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000292352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889543949285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889544013728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889544021521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889544022416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889544022459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889544022476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-935.889544022</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">9.315737299596e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.020504335360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736821689657e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   402653184 MDV=   147602868</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602868 LenY=   147557483</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-24.284679 -18.788514 -18.787297 -18.787168 -14.085148 -14.083860 -10.083253 -10.055819 -10.054682 -10.005590 -9.980009 -9.954161 -9.936308 -9.934563 -9.934315 -9.933423 -9.923645 -9.916207 -9.903733 -1.113370 -1.026280 -1.000961 -0.997972 -0.911800 -0.874881 -0.816787 -0.776049 -0.717656 -0.708791 -0.685001 -0.653037 -0.626468 -0.625651 -0.588710 -0.579278 -0.543645 -0.537409 -0.508017 -0.501667 -0.479654 -0.471449 -0.451137 -0.444818 -0.427355 -0.422637 -0.419270 -0.412828 -0.405291 -0.401839 -0.396919 -0.392567 -0.383805 -0.381290 -0.363837 -0.353942 -0.349340 -0.336757 -0.329962 -0.317720 -0.311971 -0.282496 -0.278575 -0.276182 -0.265192 -0.255565 -0.245298 -0.239029 -0.233288 -0.112936 -0.078697 -0.065956 -0.058336 -0.038588 -0.017948 0.033014 0.038661 0.054984 0.067493 0.082527 0.092422 0.102411 0.107356 0.113157 0.118463 0.130137 0.132296 0.133618 0.141540 0.145702 0.154823 0.157238 0.163086 0.173243 0.193848 0.195945 0.200380 0.214886 0.217779 0.226298 0.235057 0.252428 0.267196 0.268299 0.271008 0.273835 0.282848 0.286866 0.294859 0.299136 0.316737 0.323648 0.327895 0.328910 0.342615 0.351699 0.352946 0.368239 0.371133 0.379440 0.384608 0.389000 0.391836 0.402059 0.410965 0.423534 0.427295 0.432434 0.448596 0.461284 0.467245 0.473082 0.477313 0.486302 0.497276 0.513398 0.520516 0.527618 0.535920 0.553900 0.563816 0.571998 0.582772 0.592847 0.615391 0.627695 0.640626 0.665164 0.671257 0.673721 0.717413 0.729975 0.746651 0.776596 0.784088 0.789776 0.806714 0.814338 0.832341 0.836785 0.855231 0.863731 0.875780 0.886996 0.894442 0.906703 0.918900 0.929720 0.949153 0.954889 0.963012 0.986025 0.995830 1.033634 1.058260 1.076416 1.099799 1.137690 1.158054 1.159273 1.173147 1.183222 1.242177 1.271475 1.311258 1.364819 1.396466 1.422436 1.444507 1.487035 1.605427 1.699463 1.772929 1.923171 22.247029 22.324291 22.418060 22.450086 22.475129 22.530095 22.547738 22.595272 22.645532 22.667572 22.675670 22.693916 22.753953 31.417565 31.455881 41.492903 41.529102 41.562129 52.980016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">37.167870 29.116396 29.116519 29.117396 22.042901 22.042961 15.958967 15.955522 15.956253 15.957420 15.955999 15.955190 15.954247 15.954189 15.954191 15.954187 15.956413 15.956595 15.956618 3.670191 2.288048 2.551943 2.594033 2.350097 2.216314 1.533066 1.575784 1.581435 1.618589 1.855307 1.882525 1.792785 1.564367 1.464139 1.716960 1.561346 1.523937 1.319744 1.596916 1.638608 1.811191 1.431273 1.591208 1.293825 1.700489 2.188338 1.458074 1.838735 2.299037 1.895801 1.766330 1.525459 1.664998 1.584107 2.078791 1.623974 1.572083 1.424453 2.288753 1.337492 2.095561 2.228648 2.388105 2.269702 1.191623 1.390629 2.363045 1.559172 2.221947 2.064906 1.486733 1.763288 1.422799 2.323886 1.524816 2.364055 1.510235 1.838121 1.800657 1.635504 1.658766 1.561151 1.433458 1.599194 1.415894 1.621390 2.033988 1.477791 1.442801 1.708483 1.595879 1.377662 1.538233 1.389729 1.205289 1.439422 1.598045 1.183786 1.921002 1.861749 1.429362 1.420603 1.422135 1.516127 1.872505 1.677440 1.257815 1.465589 1.905399 1.566528 1.934809 1.454093 1.417442 1.714004 1.876352 1.661487 2.349453 1.917416 2.594166 1.847523 2.154807 2.368706 2.011870 2.303011 2.603658 1.723455 2.747114 2.032845 2.415093 2.628892 2.193637 2.230966 2.373835 2.029781 2.074642 1.853012 2.062220 2.140203 2.159579 1.990811 2.299280 2.765405 3.249743 2.729944 2.222054 2.213796 2.741660 2.298716 2.322026 2.358939 2.484028 2.687937 2.625897 2.777635 2.721849 2.665917 2.666931 2.630596 2.837169 2.731883 2.638211 2.826389 2.951561 2.895673 2.747272 2.886103 2.949964 2.963169 3.010906 2.928236 2.909108 3.050618 3.031918 3.028659 2.740622 3.223252 2.995999 2.724616 2.819732 2.688166 2.709569 2.743031 2.864430 2.928072 3.262445 3.376497 3.161885 3.440779 3.170833 5.111939 5.203126 5.313181 6.410452 57.405736 57.397768 57.397748 57.400134 57.402274 57.401536 57.407811 57.406147 57.402825 57.390576 57.394077 57.398315 57.383565 80.073821 80.075964 105.846406 105.841714 105.839324 135.434834</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.315737299596D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8181.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T09:51:08.000+02:00</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.165226 -0.175910 -0.176697 -0.204661 -0.365977 -0.362254 -0.058778 -0.601009 0.518448 0.180330 0.146652 -0.340389 -0.320133 -0.068547 0.147348 -0.409411 -0.443622 0.327407 -0.602586 0.263660 0.251323 0.240306 0.265619 0.367919 0.367037 0.243357 0.258046 0.259153 0.223935 0.234660</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="63">-14.08386 -10.08325 -10.05582 -10.05468 -10.00559 -9.98001 -9.95416 -9.93631 -9.93456 -9.93431 -9.93342 -9.92364 -9.91621 -9.90373 -1.11337 -1.02628 -1.00096 -0.99797 -0.91180 -0.87488 -0.81679 -0.77605 -0.71766 -0.70879 -0.68500 -0.65304 -0.62647 -0.62565 -0.58871 -0.57928 -0.54365 -0.53741 -0.50802 -0.50167 -0.47965 -0.47145 -0.45114 -0.44482 -0.42735 -0.42264 -0.41927 -0.41283 -0.40529 -0.40184 -0.39692 -0.39257 -0.38381 -0.38129 -0.36384 -0.35394 -0.34934 -0.33676 -0.32996 -0.31772 -0.31197 -0.28250 -0.27858 -0.27618 -0.26519 -0.25556 -0.24530 -0.23903 -0.23329</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.11294 -0.07870 -0.06596 -0.05834 -0.03859 -0.01795 0.03301 0.03866 0.05498 0.06749 0.08253 0.09242 0.10241 0.10736 0.11316 0.11846 0.13014 0.13230 0.13362 0.14154 0.14570 0.15482 0.15724 0.16309 0.17324 0.19385 0.19594 0.20038 0.21489 0.21778 0.22630 0.23506 0.25243 0.26720 0.26830 0.27101 0.27384 0.28285 0.28687 0.29486 0.29914 0.31674 0.32365 0.32789 0.32891 0.34261 0.35170 0.35295 0.36824 0.37113 0.37944 0.38461 0.38900 0.39184 0.40206 0.41096 0.42353 0.42730 0.43243 0.44860 0.46128 0.46725 0.47308 0.47731 0.48630 0.49728 0.51340 0.52052 0.52762 0.53592 0.55390 0.56382 0.57200 0.58277 0.59285 0.61539 0.62770 0.64063 0.66516 0.67126 0.67372 0.71741 0.72998 0.74665 0.77660 0.78409 0.78978 0.80671 0.81434 0.83234 0.83678 0.85523 0.86373 0.87578 0.88700 0.89444 0.90670 0.91890 0.92972 0.94915 0.95489 0.96301 0.98603 0.99583 1.03363 1.05826 1.07642 1.09980 1.13769 1.15805 1.15927 1.17315 1.18322 1.24218 1.27147 1.31126 1.36482 1.39647 1.42244 1.44451 1.48704 1.60543 1.69946 1.77293 1.92317 22.24703 22.32429 22.41806 22.45009 22.47513 22.53010 22.54774 22.59527 22.64553 22.66757 22.67567 22.69392 22.75395 31.41757 31.45588 41.49290 41.52910 41.56213 52.98002</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">15  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">16  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">17  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">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <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>
                        </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="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13099 0.86132 1.02625 0.91664 1.09983 1.40011 1.41598 0.34661 0.50095 0.50119 1.13253 0.85913 0.97364 0.87489 1.07364 1.12417 1.17632 0.38000 0.31323 0.31917 1.13253 0.85911 0.97461 0.87248 1.08386 1.24438 1.04458 0.38159 0.42039 0.20070 1.13255 0.85915 0.97915 0.85046 1.03587 1.06227 1.27450 0.34311 0.26618 0.41060 1.15917 0.83105 0.83232 0.72067 1.12083 1.00062 1.00579 0.38655 0.09301 0.22107 1.15918 0.83104 0.83258 0.72174 1.11895 1.02812 0.97861 0.38828 0.20256 0.10717 1.17432 0.81377 0.72123 0.64929 0.86582 0.88900 0.84902 0.04702 0.05802 -0.01761 1.17429 0.81412 0.72640 0.69398 0.89656 0.83118 0.94130 0.10771 0.11621 0.20890 1.17439 0.81387 0.74837 0.42952 0.84739 0.84628 0.88318 -0.15125 0.03928 -0.05763 1.17456 0.81392 0.79119 0.27492 0.75000 0.81463 0.90291 0.14191 0.01721 0.12562 1.17455 0.81385 0.79069 0.29081 0.76098 0.83016 0.88109 0.15854 0.12739 0.04734 1.17437 0.81400 0.75115 0.57779 0.91843 0.81752 0.88052 0.03265 0.19199 0.18312 1.17437 0.81401 0.75208 0.55871 0.91465 0.82537 0.87804 0.02637 0.22188 0.17249 1.17447 0.81413 0.75896 0.46230 0.87350 0.82770 0.87548 0.00460 0.14480 0.10460 1.17446 0.81444 0.79653 0.12771 0.79703 0.85573 0.85149 0.13052 0.09721 0.19699 1.17434 0.81411 0.74954 0.55472 0.91826 0.83869 0.87565 0.09256 0.21169 0.15660 1.17434 0.81411 0.74938 0.56171 0.92622 0.82952 0.87670 0.09965 0.18889 0.16940 1.17454 0.81397 0.78250 0.33132 0.68012 0.87809 0.92410 0.01226 0.08033 -0.00654 1.17447 0.81424 0.75638 0.61105 0.92280 0.81152 0.86759 0.21341 0.20982 0.19558 0.51009 0.24394 0.50754 0.24506 0.51415 0.22218 0.51036 0.20273 0.47961 0.15094 0.47973 0.15045 0.51372 0.24359 0.50889 0.23064 0.50897 0.23025 0.51275 0.26798 0.51105 0.25942</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.199860 -0.226713 -0.214234 -0.213841 -0.371084 -0.368236 -0.049857 -0.510653 0.426593 0.193117 0.124587 -0.341550 -0.337968 -0.040537 0.157898 -0.386152 -0.389933 0.329326 -0.576870 0.245975 0.247401 0.263675 0.286911 0.369441 0.369818 0.242693 0.260477 0.260783 0.219268 0.229524</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.74857220e-01 1.57401282e-01 1.62818311e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6986 0.4001 0.0414</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8061</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.6239 -114.7286 -112.1870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9496 -1.5339 -5.8834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7774 0.1179 2.6596 -2.9496 -1.5339 -5.8834</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.4504 7.4281 -1.0992 30.8086 25.5472 16.3311 22.3522 -16.2397 31.9878 0.7449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4046.1630 -1699.5158 -998.8743 34.6806 -94.5455 -2.5942 -139.6877 -4.6531 4.9202 -903.8295 -721.0641 -437.9782 -91.2546 -71.2948 39.0118</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">-935.889544</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.893E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.027E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0649484,0.0876345,1.9773139,-2.1929354,-1.1403856,-4.3741778</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11F1N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2748572 0.1574013 0.0162818</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="5.12762759"
                        y3="-0.45333823"
                        z3="-0.08292937">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000060347 0.000008450 -0.000008842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001592 0.000044662 -0.000022744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003946 -0.000004126 0.000023459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000030513 -0.000048559 -0.000028909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034245 0.000047595 -0.000009696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000053 -0.000041448 0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000046098 0.000135050 0.000026701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005802 -0.000072293 -0.000006491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000062918 -0.000036746 0.000010026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007273 -0.000056675 0.000002178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002437 -0.000002367 -0.000006628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016522 0.000002517 -0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000085757 0.000004056 -0.000027174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028857 0.000029650 -0.000006140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014259 0.000032681 0.000040541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009832 0.000003634 -0.000005918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000036791 -0.000004011 0.000004537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000086611 -0.000023284 0.000003492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000031307 0.000009186 0.000018213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016774 0.000017275 -0.000004991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029329 -0.000002299 0.000001664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019723 -0.000011211 0.000010510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000057817 0.000012939 -0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012367 -0.000013599 -0.000006644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007135 -0.000007218 0.000002947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005553 -0.000015325 0.000008426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007274 -0.000012199 0.000003002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001315 0.000005915 -0.000011371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004593 0.000004498 0.000004344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000101 -0.000006750 -0.000010488</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.00991016"
                        y3="1.27954727"
                        z3="-2.14670443"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.22192902"
                        y3="-0.44075146"
                        z3="2.34536045"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.66975839"
                        y3="-2.96463041"
                        z3="-1.26920719"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.74742786"
                        y3="-0.85582211"
                        z3="-1.68426871"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.84669954"
                        y3="-1.70007052"
                        z3="0.51699203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57882456"
                        y3="0.43410835"
                        z3="0.13300245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.79540174"
                        y3="1.89340409"
                        z3="0.68384104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.95617172"
                        y3="0.13574691"
                        z3="0.06377083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.13570486"
                        y3="0.35226606"
                        z3="-1.30713889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24488091"
                        y3="-0.5699444"
                        z3="1.09416966"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6025285"
                        y3="-0.68101791"
                        z3="1.0272041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73923562"
                        y3="0.76274665"
                        z3="-0.94240628"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.25441092"
                        y3="2.25471726"
                        z3="0.8865437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1157365"
                        y3="-1.92192857"
                        z3="-0.84695424"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.99914989"
                        y3="-0.8848708"
                        z3="0.98251196"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13498011"
                        y3="0.57056844"
                        z3="-0.99816046"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.73493137"
                        y3="-0.25465536"
                        z3="-0.03261136"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.95128541"
                        y3="3.10165511"
                        z3="0.08804938"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.32156803"
                        y3="2.58465421"
                        z3="-0.03310638"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.25132676"
                        y3="1.95279356"
                        z3="1.64347017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.03429852"
                        y3="-1.14934783"
                        z3="1.83535017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.25943187"
                        y3="1.400773"
                        z3="-1.69087226"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.01652324"
                        y3="-0.95073751"
                        z3="-2.66922197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.19810308"
                        y3="-2.41839234"
                        z3="1.15920864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.74933618"
                        y3="1.79503348"
                        z3="1.75459942"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.50710322"
                        y3="-1.51224494"
                        z3="1.72030081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7458266"
                        y3="1.0473911"
                        z3="-1.76986849"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.00292247"
                        y3="3.33913878"
                        z3="0.28551856"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.48843537"
                        y3="3.57640813"
                        z3="-0.78564332"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.14910319999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019627</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11FN2O3)]</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="5.12763"
                        y3="-0.45334"
                        z3="-0.08293"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.00991"
                        y3="1.27955"
                        z3="-2.1467"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.22193"
                        y3="-0.44075"
                        z3="2.34536"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.66976"
                        y3="-2.96463"
                        z3="-1.26921"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.74743"
                        y3="-0.85582"
                        z3="-1.68427"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8467"
                        y3="-1.70007"
                        z3="0.51699"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57883"
                        y3="0.43411"
                        z3="0.1330"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7954"
                        y3="1.8934"
                        z3="0.68384"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.95617"
                        y3="0.13575"
                        z3="0.06377"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1357"
                        y3="0.35227"
                        z3="-1.30714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24488"
                        y3="-0.56994"
                        z3="1.09417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60253"
                        y3="-0.68102"
                        z3="1.0272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73924"
                        y3="0.76275"
                        z3="-0.94241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.25441"
                        y3="2.25472"
                        z3="0.88654"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.11574"
                        y3="-1.92193"
                        z3="-0.84695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.99915"
                        y3="-0.88487"
                        z3="0.98251"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13498"
                        y3="0.57057"
                        z3="-0.99816"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.73493"
                        y3="-0.25466"
                        z3="-0.03261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.95129"
                        y3="3.10166"
                        z3="0.08805"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.32157"
                        y3="2.58465"
                        z3="-0.03311"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.25133"
                        y3="1.95279"
                        z3="1.64347"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0343"
                        y3="-1.14935"
                        z3="1.83535"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.25943"
                        y3="1.40077"
                        z3="-1.69087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.01652"
                        y3="-0.95074"
                        z3="-2.66922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1981"
                        y3="-2.41839"
                        z3="1.15921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.74934"
                        y3="1.79503"
                        z3="1.7546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.5071"
                        y3="-1.51225"
                        z3="1.7203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.74583"
                        y3="1.04739"
                        z3="-1.76987"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.00292"
                        y3="3.33914"
                        z3="0.28552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.48843"
                        y3="3.57641"
                        z3="-0.78564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C 13 H 11 F 1 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.14910319999984</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/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/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-16110.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=000019627-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019627</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000331 0.000059 0.060819 0.019103</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.948881e-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">1416.2194231051</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="5.127628"
                                 y3="-0.453338"
                                 z3="-0.082929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.00991"
                                 y3="1.279547"
                                 z3="-2.146704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.221929"
                                 y3="-0.440751"
                                 z3="2.34536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.669758"
                                 y3="-2.96463"
                                 z3="-1.269207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.747428"
                                 y3="-0.855822"
                                 z3="-1.684269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8467"
                                 y3="-1.700071"
                                 z3="0.516992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.578825"
                                 y3="0.434108"
                                 z3="0.133002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.795402"
                                 y3="1.893404"
                                 z3="0.683841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.956172"
                                 y3="0.135747"
                                 z3="0.063771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.135705"
                                 y3="0.352266"
                                 z3="-1.307139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.244881"
                                 y3="-0.569944"
                                 z3="1.09417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.602528"
                                 y3="-0.681018"
                                 z3="1.027204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.739236"
                                 y3="0.762747"
                                 z3="-0.942406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.254411"
                                 y3="2.254717"
                                 z3="0.886544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.115737"
                                 y3="-1.921929"
                                 z3="-0.846954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.99915"
                                 y3="-0.884871"
                                 z3="0.982512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.13498"
                                 y3="0.570568"
                                 z3="-0.99816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.734931"
                                 y3="-0.254655"
                                 z3="-0.032611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.951285"
                                 y3="3.101655"
                                 z3="0.088049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.321568"
                                 y3="2.584654"
                                 z3="-0.033106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.251327"
                                 y3="1.952794"
                                 z3="1.64347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.034299"
                                 y3="-1.149348"
                                 z3="1.83535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.259432"
                                 y3="1.400773"
                                 z3="-1.690872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.016523"
                                 y3="-0.950738"
                                 z3="-2.669222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.198103"
                                 y3="-2.418392"
                                 z3="1.159209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.749336"
                                 y3="1.795033"
                                 z3="1.754599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.507103"
                                 y3="-1.512245"
                                 z3="1.720301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.745827"
                                 y3="1.047391"
                                 z3="-1.769868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.002922"
                                 y3="3.339139"
                                 z3="0.285519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.488435"
                                 y3="3.576408"
                                 z3="-0.785643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 F 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.14910319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.703091 0.000000 6.798060 4.814874 0.000000 8.277262 4.640920 4.640180 0.000000 7.070550 2.305988 4.084892 2.338812 0.000000 7.110239 4.083334 2.306329 2.338170 2.359695 0.000000 5.779082 2.469344 2.464445 4.229611 2.516352 2.511907 0.000000 6.416963 2.904276 2.896696 5.561304 3.751339 3.747817 1.574762 0.000000 4.215399 3.171743 3.206575 4.953437 3.368725 3.381084 1.565257 2.557705 0.000000 6.432498 1.257197 3.738591 3.654662 1.405670 2.836381 1.546228 2.540652 2.510423 0.000000 6.481360 3.738862 1.258052 3.653813 2.837958 1.404460 1.541297 2.537417 2.530683 2.574621 0.000000 3.702778 4.554376 3.126151 5.361046 4.313334 3.632624 2.607950 3.534914 1.418832 3.743628 2.850361 0.000000 3.701184 3.045525 4.585446 5.782678 3.914965 4.588491 2.576415 3.216746 1.420813 2.926911 3.850800 2.445917 0.000000 7.922622 3.420575 3.234148 5.662275 4.067132 3.992887 2.586509 1.516688 3.933806 3.111763 3.006820 4.849155 4.638992 0.000000 7.430130 3.627899 3.630930 1.253979 1.404753 1.407818 2.978812 4.317798 3.807896 2.518769 2.520757 4.344862 4.698661 4.524226 0.000000 2.419050 5.527139 4.457814 6.444545 5.444499 4.935942 3.906825 4.712392 2.461606 4.885697 4.257164 1.412128 2.829724 6.120958 5.530326 0.000000 2.420057 4.359119 5.584313 6.801917 5.132567 5.680548 3.884649 4.475145 2.462513 4.287409 4.986160 2.831426 1.410015 5.952647 5.814244 2.461669 0.000000 1.407697 5.416335 5.500894 7.063510 5.757225 5.791882 4.371534 5.064719 2.807705 5.071082 5.115425 2.419119 2.417774 6.558507 6.137856 1.403218 1.404713 0.000000 8.828139 3.476080 4.542551 6.222637 4.500223 4.945773 3.570209 2.542178 4.905652 3.577991 4.171898 5.993984 5.341658 1.356662 5.177718 7.218042 6.680484 7.482303 0.000000 6.239040 2.577676 3.952319 6.151138 4.073855 4.581212 2.172239 1.102886 2.763901 2.696208 3.474874 3.935863 2.897082 2.165755 4.918402 4.908793 4.115288 4.951450 2.682793 0.000000 6.140284 3.923535 2.676523 6.205929 4.604399 4.142172 2.166835 1.104732 2.693541 3.471298 2.766421 3.279257 3.473515 2.162508 4.969076 4.365181 4.511744 4.855135 3.320992 1.793067 0.000000 4.573791 5.092649 2.419253 5.162709 4.495763 3.215823 2.829751 3.732575 2.189992 4.103535 2.465708 1.093306 3.445137 4.827370 4.208843 2.158222 3.924252 3.403405 6.083500 4.390020 3.363471 0.000000 4.581064 2.317842 5.083260 5.888385 3.759451 4.913039 2.764081 3.178725 2.184269 2.642593 4.232230 3.440858 1.094299 4.440652 4.810854 3.923999 2.164895 3.408573 4.877263 2.578628 3.702021 4.357527 0.000000 7.614146 2.502092 5.102695 2.538212 1.025453 3.277545 3.440528 4.563257 4.181700 2.080608 3.860512 5.180139 4.474779 4.793225 2.067297 6.204553 5.625371 6.365177 4.989811 4.724508 5.490512 5.444091 4.149537 0.000000 7.685745 5.100551 2.504183 2.533385 3.275683 1.025628 3.436847 4.559071 4.203934 3.858511 2.080774 4.180991 5.480791 4.681396 2.068320 5.421655 6.483047 6.426748 5.673234 5.474803 4.809544 3.537805 5.887574 4.104128 0.000000 8.395132 4.302499 2.771408 5.639515 4.456082 3.816042 3.031965 2.230260 4.398059 3.749616 2.879699 5.059511 5.337296 1.099900 4.580975 6.389295 6.610762 7.031434 2.127307 3.116640 2.505451 4.794976 5.300654 5.257991 4.290839 0.000000 2.645567 6.568960 4.889023 7.014285 6.295402 5.490577 4.796104 5.584285 3.459367 5.847859 4.884805 2.190600 3.923130 6.933989 6.194753 1.093594 3.444795 2.169364 8.103277 5.875180 5.112553 2.501937 5.017350 7.077687 5.803904 7.076884 0.000000 2.647135 4.776289 6.620292 7.583318 5.814241 6.637367 4.764414 5.230601 3.460564 4.952441 5.977094 3.924887 2.189092 6.672107 6.635252 3.444816 1.093630 2.171061 7.247287 4.682224 5.333655 5.017534 2.512624 6.164903 7.478064 7.427515 4.334744 0.000000 9.893714 4.372156 5.124884 6.628122 5.154126 5.486029 4.492984 3.540762 5.907919 4.436091 4.851972 6.937783 6.412330 2.143477 5.702876 8.207135 7.762890 8.537619 1.096054 3.771357 4.223795 6.922578 5.946070 5.574883 6.096710 2.472638 9.055109 8.337856 0.000000 8.645061 3.051900 5.248312 6.561394 4.582716 5.472651 3.790062 2.803256 4.942162 3.535099 4.719360 6.176412 5.080794 2.144258 5.511295 7.289923 6.379893 7.346726 1.096795 2.499040 3.679859 6.450739 4.427114 4.926015 6.309070 3.113550 8.253522 6.799312 1.870122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11FN2O3</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="-5.174354"
                                 y3="0.146519"
                                 z3="-0.172587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.130698"
                                 y3="-1.043607"
                                 z3="-2.112006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.073805"
                                 y3="0.342488"
                                 z3="2.49869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.481613"
                                 y3="3.216532"
                                 z3="-0.861253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.712312"
                                 y3="1.09219"
                                 z3="-1.465726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.67974"
                                 y3="1.772377"
                                 z3="0.793576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.566374"
                                 y3="-0.400883"
                                 z3="0.204479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.857177"
                                 y3="-1.881443"
                                 z3="0.655309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.981299"
                                 y3="-0.193434"
                                 z3="0.096304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.166935"
                                 y3="-0.176357"
                                 z3="-1.202551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.132204"
                                 y3="0.566929"
                                 z3="1.262199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.712343"
                                 y3="0.50683"
                                 z3="1.090431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.68656"
                                 y3="-0.789813"
                                 z3="-0.983349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.32845"
                                 y3="-2.166308"
                                 z3="0.888871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.981535"
                                 y3="2.112738"
                                 z3="-0.538725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.116779"
                                 y3="0.626907"
                                 z3="1.005298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.088979"
                                 y3="-0.680465"
                                 z3="-1.080324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.774363"
                                 y3="0.03092"
                                 z3="-0.081625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.106043"
                                 y3="-2.905935"
                                 z3="0.058911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.454322"
                                 y3="-2.544518"
                                 z3="-0.128526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.284776"
                                 y3="-2.046562"
                                 z3="1.585645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.204166"
                                 y3="0.946987"
                                 z3="1.9526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.140677"
                                 y3="-1.338694"
                                 z3="-1.756804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.009072"
                                 y3="1.277609"
                                 z3="-2.429629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.961368"
                                 y3="2.46048"
                                 z3="1.500054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.761979"
                                 y3="-1.743801"
                                 z3="1.807195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.689673"
                                 y3="1.164256"
                                 z3="1.766216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.640389"
                                 y3="-1.134456"
                                 z3="-1.908496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.16324"
                                 y3="-3.092303"
                                 z3="0.280123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.705672"
                                 y3="-3.341035"
                                 z3="-0.864858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 F 1 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.14910319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5419033 0.2644665 0.2376320</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= 9316 NPrTT= 48637 LenC2= 8440 LenP2D= 28187.</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= 212 RedAO= T EigKep= 5.45D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30.</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">-935.449942014171</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.947450589270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.502491424901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.581344744121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633894154851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.880083058900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298738314779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.884054071427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003971012527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.888794637810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004740566383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889249282445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454644635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889319548412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070265967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889349737671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030189259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889352486913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002749243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480037149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127550236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889479748519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000288630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480343651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000595132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480399042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480411627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480412792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480412877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480412896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.889480412908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-935.889480413</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.315742063487e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.020505352746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736822242879e+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=259882357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156334 IEndB=      156334 NGot=   402653184 MDV=   147602520</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602520 LenY=   147557135</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=  22578 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652668 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=259735053.</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= 22578 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 3.04D+02 9.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.38D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 6.60D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 5.95D-04 3.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.80D-07 4.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.33D-11 2.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.68D-15 6.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 455 with 93 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 157.76 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">186.959 -0.165 144.744 -5.387 17.112 141.587</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.744 10.158 286.223 -19.508 57.750 314.994</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">PT2149.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T10:00:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-24.28467 -18.78851 -18.78729 -18.78717 -14.08514 -14.08385 -10.08325 -10.05582 -10.05467 -10.00559 -9.98000 -9.95415 -9.93630 -9.93456 -9.93431 -9.93341 -9.92363 -9.91620 -9.90372 -1.11337 -1.02628 -1.00096 -0.99797 -0.91180 -0.87488 -0.81678 -0.77604 -0.71765 -0.70879 -0.68500 -0.65303 -0.62647 -0.62565 -0.58871 -0.57927 -0.54364 -0.53741 -0.50801 -0.50166 -0.47965 -0.47144 -0.45113 -0.44481 -0.42735 -0.42263 -0.41927 -0.41283 -0.40529 -0.40184 -0.39691 -0.39257 -0.38380 -0.38129 -0.36383 -0.35394 -0.34934 -0.33675 -0.32996 -0.31772 -0.31197 -0.28249 -0.27857 -0.27618 -0.26519 -0.25556 -0.24529 -0.23903 -0.23328</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.11294 -0.07869 -0.06595 -0.05833 -0.03858 -0.01795 0.03301 0.03867 0.05499 0.06749 0.08253 0.09243 0.10242 0.10736 0.11315 0.11847 0.13014 0.13230 0.13362 0.14155 0.14570 0.15484 0.15724 0.16311 0.17326 0.19386 0.19595 0.20034 0.21490 0.21779 0.22631 0.23507 0.25244 0.26719 0.26832 0.27103 0.27385 0.28286 0.28687 0.29491 0.29916 0.31676 0.32365 0.32791 0.32894 0.34262 0.35174 0.35295 0.36824 0.37116 0.37946 0.38464 0.38902 0.39186 0.40209 0.41098 0.42355 0.42731 0.43244 0.44860 0.46129 0.46725 0.47311 0.47731 0.48631 0.49730 0.51340 0.52051 0.52764 0.53598 0.55390 0.56382 0.57200 0.58277 0.59285 0.61540 0.62773 0.64065 0.66516 0.67126 0.67372 0.71745 0.72996 0.74665 0.77661 0.78404 0.78979 0.80672 0.81433 0.83235 0.83679 0.85524 0.86373 0.87580 0.88701 0.89446 0.90672 0.91891 0.92973 0.94918 0.95488 0.96301 0.98603 0.99583 1.03368 1.05827 1.07641 1.09983 1.13770 1.15806 1.15925 1.17315 1.18322 1.24219 1.27148 1.31125 1.36482 1.39646 1.42246 1.44449 1.48704 1.60542 1.69945 1.77295 1.92316 22.24704 22.32429 22.41807 22.45010 22.47513 22.53010 22.54774 22.59528 22.64554 22.66758 22.67568 22.69393 22.75396 31.41757 31.45589 41.49290 41.52910 41.56213 52.98002</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.199863 -0.226707 -0.214200 -0.213822 -0.371090 -0.368237 -0.049683 -0.510538 0.426711 0.193028 0.124445 -0.341556 -0.338017 -0.040526 0.157886 -0.386139 -0.389954 0.329292 -0.576926 0.245914 0.247358 0.263648 0.286904 0.369434 0.369834 0.242718 0.260482 0.260797 0.219273 0.229532</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">F O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.199863 -0.226707 -0.214200 -0.213822 -0.001656 0.001597 -0.049683 -0.017266 0.426711 0.193028 0.124445 -0.077907 -0.051113 0.202192 0.157886 -0.125657 -0.129156 0.329292 -0.128120</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.83589989e-01 -1.40889746e-01 1.55676077e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86958631e+02 -1.64779167e-01 1.44743648e+02 -5.38719459e+00 1.71124066e+01 1.41587039e+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">-11.0418 -4.7985 -0.0006 -0.0005 0.0007 5.3392 26.7415 31.9954 53.8541</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">26.1891 31.9819 53.8272 77.3200 89.2371 123.5582 149.9982 163.3091 166.1869 191.9935 228.9452 251.6488 296.6572 345.1742 357.6687 366.8583 400.4990 404.7030 411.6406 444.1722 477.8799 486.0331 533.5714 576.4655 621.5590 628.0651 635.6802 649.1243 654.3244 691.1840 722.3138 755.1433 769.0086 785.8663 796.8030 821.7877 840.2933 847.4024 896.7436 951.2354 954.7058 961.7380 978.8436 992.8922 1001.7016 1007.2763 1016.3234 1057.7861 1120.5678 1142.4539 1149.4707 1167.3378 1205.2520 1221.4755 1267.8667 1281.7698 1294.8494 1311.2732 1323.1618 1360.8363 1368.0971 1378.3301 1379.4711 1408.7500 1423.7023 1451.0223 1493.6908 1597.3067 1608.3473 1612.9823 1649.6123 1656.3120 1681.2583 3022.5548 3085.9127 3092.7647 3109.0362 3153.4744 3161.4392 3177.4710 3181.7896 3201.0069 3517.0899 3519.8982</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.2271 9.9189 4.3179 3.7346 3.9197 5.4077 7.2620 5.1023 12.2703 7.3753 3.7383 4.9514 5.1456 5.5302 11.3914 7.5397 3.9273 2.9344 3.0429 2.9777 5.9902 8.2196 2.9066 6.0918 4.1071 2.8582 5.2506 3.6955 2.7353 4.2361 3.9418 1.8347 3.1620 1.7246 6.3455 1.2807 1.5292 2.0227 4.0261 1.5820 1.7470 1.3733 1.3416 3.5040 2.1677 2.8141 1.2334 7.0656 1.3785 2.6691 2.3899 2.1754 3.6127 1.7911 1.4842 1.3913 1.6194 1.2861 2.0303 9.2374 7.3782 1.4495 2.2188 3.3064 1.1550 1.1263 2.3176 7.5831 6.1541 6.7360 8.6808 4.6213 5.6154 1.0598 1.0797 1.0796 1.0961 1.0896 1.0885 1.0960 1.0971 1.1150 1.0763 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0017 0.0060 0.0074 0.0132 0.0184 0.0486 0.0963 0.0802 0.1997 0.1602 0.1154 0.1847 0.2668 0.3882 0.8586 0.5979 0.3711 0.2832 0.3038 0.3461 0.8060 1.1440 0.4876 1.1927 0.9349 0.6643 1.2501 0.9174 0.6900 1.1924 1.2117 0.6164 1.1017 0.6275 2.3736 0.5096 0.6362 0.8558 1.9075 0.8434 0.9382 0.7484 0.7573 2.0352 1.2816 1.6822 0.7506 4.6579 1.0198 2.0526 1.8605 1.7465 3.0920 1.5745 1.4057 1.3468 1.5998 1.3029 2.0942 10.0788 8.1364 1.6225 2.4877 3.8661 1.3793 1.3972 3.0466 11.3992 9.3794 10.3255 13.9179 7.4696 9.3520 5.7047 6.0578 6.0844 6.2423 6.3839 6.4098 6.5198 6.5441 6.7313 7.8440 7.8673</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1300 0.3854 0.0586 0.1726 0.8347 0.2149 1.6474 1.2468 13.7506 0.2195 0.0119 1.2971 3.5383 3.8556 20.4345 7.9336 5.4753 1.5261 0.2329 4.3619 14.8110 12.3813 45.9959 8.4182 7.7510 19.0513 2.5148 29.0667 5.8952 9.3949 2.0958 2.9857 18.7854 165.5232 61.4290 7.8700 63.4453 2.8354 3.8231 4.2639 1.8559 71.5247 0.4317 6.2443 5.5396 18.7105 26.7056 12.3323 13.5755 17.4304 7.4264 61.5746 31.3775 20.0591 9.5123 46.6342 114.4941 14.9480 186.0606 214.9188 8.4167 1.1317 5.7115 2.1750 9.3784 30.0611 149.4153 0.3208 19.6678 245.8381 108.7162 8.8478 599.5123 10.6174 1.7146 5.8150 10.9872 0.1586 0.8440 1.9129 3.9546 21.4079 82.5961 56.9876</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.01 -0.01 -0.02 -0.08 0.05 -0.03 -0.04 -0.03 0.02 0.09 -0.03 0.07 0.00 0.02 0.02 0.04 -0.04 0.04 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.04 0.03 0.00 -0.01 -0.02 0.02 0.00 0.19 -0.12 -0.03 -0.20 0.13 0.03 0.03 -0.06 0.05 -0.02 0.05 0.00 0.19 -0.13 -0.03 -0.20 0.12 -0.01 -0.01 -0.01 0.04 0.09 -0.10 0.03 0.00 -0.03 0.04 -0.03 -0.02 0.01 0.34 -0.20 -0.04 -0.33 0.21 -0.01 0.03 0.02 0.06 -0.06 0.05 0.03 0.01 -0.05 0.02 0.34 -0.23 -0.04 -0.35 0.20 0.05 0.11 -0.12 0.04 0.11 -0.11 -0.09 -0.22 0.09 -0.11 0.06 -0.04 -0.17 0.13 -0.02 0.46 -0.14 0.02 0.15 -0.02 -0.01 0.13 0.01 -0.02 -0.05 0.09 -0.03 -0.05 0.09 -0.01 -0.06 0.05 -0.03 -0.02 0.05 -0.02 -0.05 0.08 -0.03 -0.09 -0.08 0.04 -0.04 0.10 -0.06 -0.04 0.10 -0.01 0.27 -0.06 0.00 -0.10 -0.17 0.08 -0.05 0.02 -0.03 -0.08 -0.12 0.05 -0.03 0.12 -0.01 -0.05 0.08 0.00 -0.05 0.10 -0.01 -0.10 -0.12 0.07 -0.03 0.19 -0.11 0.22 -0.07 0.01 0.16 -0.02 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                        <array dataType="xsd:double" id="a1.44" size="3">-0.000020223 0.000030221 0.000078110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000025363 -0.000010043 -0.000016799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000058515 -0.000004556 0.000002701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000085607 0.000013861 -0.000026358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000001985 -0.000025856 0.000048988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000074834 -0.000048843 0.000014358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000014811 0.000030132 0.000056109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000001033 -0.000038205 0.000015445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000030488 0.000004138 -0.000012854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000013306 -0.000025183 -0.000008251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000033454 -0.000013614 0.000006144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000059159 -0.000052418 0.000036774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000006991 -0.000013213 0.000014217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000007022 -0.000001733 -0.000010730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000003091 0.000007664 0.000004132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000022255 0.000001012 -0.000042063</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.00991"
                        y3="1.279547"
                        z3="-2.146704"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.221929"
                        y3="-0.440751"
                        z3="2.34536"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.669758"
                        y3="-2.96463"
                        z3="-1.269207"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.747428"
                        y3="-0.855822"
                        z3="-1.684269"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8467"
                        y3="-1.700071"
                        z3="0.516992"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.578825"
                        y3="0.434108"
                        z3="0.133002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.795402"
                        y3="1.893404"
                        z3="0.683841"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.956172"
                        y3="0.135747"
                        z3="0.063771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.135705"
                        y3="0.352266"
                        z3="-1.307139"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.244881"
                        y3="-0.569944"
                        z3="1.09417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.602528"
                        y3="-0.681018"
                        z3="1.027204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.739236"
                        y3="0.762747"
                        z3="-0.942406"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.254411"
                        y3="2.254717"
                        z3="0.886544"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.115737"
                        y3="-1.921929"
                        z3="-0.846954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.99915"
                        y3="-0.884871"
                        z3="0.982512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13498"
                        y3="0.570568"
                        z3="-0.99816"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.734931"
                        y3="-0.254655"
                        z3="-0.032611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.951285"
                        y3="3.101655"
                        z3="0.088049"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.321568"
                        y3="2.584654"
                        z3="-0.033106"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.251327"
                        y3="1.952794"
                        z3="1.64347"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.034299"
                        y3="-1.149348"
                        z3="1.83535"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.259432"
                        y3="1.400773"
                        z3="-1.690872"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.016523"
                        y3="-0.950738"
                        z3="-2.669222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.198103"
                        y3="-2.418392"
                        z3="1.159209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.749336"
                        y3="1.795033"
                        z3="1.754599"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.507103"
                        y3="-1.512245"
                        z3="1.720301"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.745827"
                        y3="1.047391"
                        z3="-1.769868"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.002922"
                        y3="3.339139"
                        z3="0.285519"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.488435"
                        y3="3.576408"
                        z3="-0.785643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.14910319999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6,15-16H,1,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,13,16,17,8,9,18,10,11,15,7,1,5,6,2,3,4/E:(3,4)(5,6)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:30FO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s3s6s7;s9;s9;s8;s4s5s6;s12;s13;s1s16s17;s14;s8;s8;s12;s13;s5;s6;s14;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
