<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200758</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.42184"
                        y3="0.87761"
                        z3="-0.21893"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.54114"
                        y3="-0.88618"
                        z3="-0.65726"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.4634"
                        y3="1.11937"
                        z3="0.18969"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.33456"
                        y3="0.35338"
                        z3="1.23442"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.73015"
                        y3="-1.00475"
                        z3="0.60163"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.08368"
                        y3="1.07306"
                        z3="-1.23618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85935"
                        y3="0.34958"
                        z3="0.11467"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.46349"
                        y3="-1.8300"
                        z3="0.25103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.49432"
                        y3="0.47788"
                        z3="-1.27694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.82464"
                        y3="-1.06297"
                        z3="0.15165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.25334"
                        y3="2.57396"
                        z3="0.63154"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55475"
                        y3="1.11649"
                        z3="1.7504"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96114"
                        y3="-1.29621"
                        z3="-0.43828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08746"
                        y3="1.00648"
                        z3="-0.01876"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.02039"
                        y3="-1.79503"
                        z3="0.07184"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.25313"
                        y3="0.24082"
                        z3="-0.0958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.25498"
                        y3="-1.15333"
                        z3="-0.0511"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6848"
                        y3="0.13984"
                        z3="2.12264"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.30777"
                        y3="-1.58952"
                        z3="1.36289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.10567"
                        y3="2.08515"
                        z3="-1.67946"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.42982"
                        y3="0.47615"
                        z3="-1.90702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35564"
                        y3="-2.64228"
                        z3="0.99677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.63782"
                        y3="-2.34339"
                        z3="-0.72562"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.81595"
                        y3="0.35514"
                        z3="-2.33551"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.20918"
                        y3="1.18816"
                        z3="-0.79728"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.19863"
                        y3="3.12758"
                        z3="0.64087"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.42513"
                        y3="3.11126"
                        z3="-0.04175"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.17296"
                        y3="2.62848"
                        z3="1.63972"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.20102"
                        y3="0.46942"
                        z3="2.35367"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.16457"
                        y3="1.52223"
                        z3="0.93107"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.25786"
                        y3="1.95842"
                        z3="2.38593"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.51547"
                        y3="-0.68283"
                        z3="0.28676"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.49685"
                        y3="-1.2640"
                        z3="-1.40078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.98199"
                        y3="-2.34419"
                        z3="-0.09872"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.13929"
                        y3="2.09395"
                        z3="-0.06515"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.99094"
                        y3="-2.88418"
                        z3="0.10195"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.17851"
                        y3="-1.72424"
                        z3="-0.11212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 F 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.1656031999999</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/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/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-28318.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=000200758.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200758</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">16 5 9 13 4 6 7 11 5 12 18 8 19 9 20 21 10 14 10 22 23 24 25 15 26 27 28 29 30 31 32 33 34 16 35 17 36 17 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3366 1.5022 1.499 1.4941 1.5611 1.5556 1.5323 1.5347 1.5497 1.5289 1.121 1.5519 1.1203 1.5316 1.1051 1.1108 1.4135 1.3991 1.5025 1.108 1.117 1.1131 1.1161 1.4043 1.0955 1.0965 1.096 1.0956 1.099 1.0958 1.0996 1.102 1.1018 1.3968 1.0897 1.3968 1.09 1.3949 1.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">5 5 9 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 20 3 3 10 5 5 5 10 10 22 2 2 2 6 6 24 7 7 8 3 3 3 26 26 27 4 4 4 29 29 30 2 2 2 32 32 33 7 7 16 10 10 17 1 1 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 13 13 6 7 11 7 11 11 5 12 18 12 18 18 4 8 19 8 19 19 9 20 21 20 21 21 10 14 14 10 22 23 22 23 23 6 24 25 24 25 25 8 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 17 36 36 14 17 17 16 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">113.6668 111.629 109.8773 112.1031 105.5449 110.4119 106.5219 110.2847 111.8459 107.4101 115.2341 107.4727 111.8096 107.7311 106.8735 114.2578 107.055 109.4084 110.4835 108.156 107.2639 113.7788 110.3848 109.5626 109.0797 108.4969 105.1652 118.6578 121.7714 119.5549 116.3102 108.4962 108.3333 109.5928 108.0948 105.4696 111.8018 106.4858 112.424 109.5289 109.3406 107.0862 122.2056 119.9049 117.881 111.3052 111.8603 111.4223 106.9487 107.6174 107.445 111.2125 112.056 111.2833 107.5323 107.1124 107.4008 115.0015 109.0241 108.9147 108.3315 108.531 106.7248 118.713 120.9549 120.3319 121.2053 119.7576 119.0367 118.2701 118.5527 123.1772 117.4395 120.9558 121.6045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 6 6 11 11 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 18 18 18 3 3 3 5 5 5 18 18 18 2 2 2 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 3 3 14 14 3 3 10 10 5 5 22 22 23 23 7 7 8 8 7 7 35 35 10 10 36 36 1 1 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">4 8 19 4 8 19 6 24 25 6 24 25 32 33 34 32 33 34 5 12 18 5 12 18 5 12 18 9 20 21 9 20 21 9 20 21 10 14 10 14 10 14 26 27 28 26 27 28 26 27 28 2 8 19 2 8 19 2 8 19 29 30 31 29 30 31 29 30 31 10 22 23 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 8 15 8 15 16 35 16 35 7 15 7 15 7 15 17 36 17 36 1 17 1 17 16 37 16 37 15 37 15 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-16.2609 106.4042 -137.6697 108.7079 -128.627 -12.7009 -41.393 -160.9869 82.0386 -167.2946 73.1115 -43.8631 -62.2586 175.8793 59.7801 64.7931 -57.069 -173.1681 -45.9446 79.3808 -161.6229 69.6222 -165.0523 -46.056 -169.338 -44.0126 74.9837 -8.5011 -131.5122 113.1329 -123.4731 113.5158 -1.8391 114.9638 -8.0473 -123.4022 -39.7391 141.7147 79.5946 -98.9517 -159.8406 21.6131 65.2194 -175.203 -54.9117 -59.2227 60.3549 -179.3538 -177.5702 -57.9925 62.2987 61.0407 -59.7392 -176.8623 -66.3114 172.9087 55.7855 176.5478 55.7679 -61.3552 -171.1362 -50.7447 69.528 -48.1206 72.271 -167.4564 69.5356 -170.0728 -49.8002 -106.0633 129.8901 15.8647 18.9206 -105.126 140.8486 136.5934 12.5468 -101.4787 54.8526 172.6387 -70.3041 178.5746 -63.6394 53.4179 -67.3713 50.4147 167.472 -0.4826 -179.3955 178.0967 -0.8163 179.3022 -0.52 0.7687 -179.0536 12.0807 -168.9853 135.561 -45.505 -109.9729 68.9611 0.3224 -179.9167 -178.6371 1.1239 179.7934 -0.2403 -0.3832 179.5831 0.2039 -179.9715 -179.5588 0.2659 179.7176 -0.1058 -0.2485 179.928</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 9536 LenP2D= 32095.</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= 210 RedAO= T EigKep= 4.03D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 24 out of a maximum of 222</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="105">0.00109 0.00194 0.00375 0.00437 0.00439 0.00561 0.01091 0.01301 0.01552 0.01845 0.02077 0.02109 0.02117 0.02142 0.02144 0.02153 0.02583 0.02900 0.03668 0.03744 0.04243 0.04513 0.04773 0.04910 0.05014 0.05236 0.05423 0.05506 0.05550 0.05587 0.05652 0.05827 0.06393 0.06623 0.06811 0.07190 0.07547 0.08109 0.08546 0.09088 0.09176 0.09304 0.10258 0.11436 0.12272 0.15488 0.15689 0.15812 0.15930 0.15981 0.15999 0.16023 0.16057 0.16089 0.16183 0.16244 0.16627 0.16803 0.17505 0.18447 0.20080 0.21875 0.22349 0.23029 0.23700 0.24800 0.25043 0.25853 0.26055 0.27286 0.28027 0.29226 0.29766 0.30873 0.31376 0.31500 0.31743 0.31776 0.32054 0.32195 0.32392 0.32554 0.32900 0.33028 0.33128 0.33379 0.33543 0.33932 0.34039 0.34138 0.34176 0.34227 0.34362 0.34699 0.34834 0.35066 0.35807 0.38776 0.39096 0.42116 0.43927 0.45684 0.46385 0.47780 0.53233</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.48731907D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00126986 0.00000284 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000275 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.67520 2.81762 2.78304 2.77486 2.95155 2.97704 2.93592 2.93469 2.93830 2.92420 2.09906 2.92031 2.10930 2.93209 2.09289 2.08768 2.69900 2.68356 2.88061 2.09846 2.09157 2.09268 2.11828 2.67879 2.08638 2.08731 2.08960 2.09076 2.08500 2.08755 2.11761 2.08961 2.08875 2.64599 2.06680 2.66456 2.07266 2.65100 2.06646 2.04810 1.98384 1.98692 1.90334 1.89340 1.92508 1.91738 1.90266 1.92190 1.87423 2.01196 1.87457 1.99316 1.84553 1.85379 1.97196 1.89518 1.92648 1.87275 1.89125 1.90464 1.98570 1.90542 1.88999 1.89424 1.91847 1.86637 2.13806 2.07981 2.06522 1.93345 1.91124 1.91991 1.92978 1.90649 1.86166 1.95089 1.87617 1.95815 1.90667 1.92206 1.84573 2.12397 2.08700 2.07194 1.92826 1.95148 1.94314 1.86274 1.89321 1.88201 1.91564 1.97788 1.94161 1.87611 1.86986 1.87840 1.97976 1.91899 1.92363 1.88222 1.87798 1.87787 2.09600 2.12078 2.06641 2.13308 2.07343 2.07661 2.06541 2.07276 2.14502 2.03979 2.13595 2.10738 0.25079 2.32616 -1.86988 2.63048 -1.57733 0.50981 -0.93587 -3.02806 1.23314 2.96892 0.87673 -1.14526 -1.25056 2.92363 0.85633 1.15635 -0.95265 -3.01994 -1.14205 1.10115 -3.12009 0.94585 -3.09413 -1.03218 3.05219 -0.98778 1.07416 0.48343 -1.63521 2.62190 -1.58957 2.57498 0.54891 2.58619 0.46755 -1.55852 -0.30881 2.84834 1.77029 -1.35575 -2.41712 0.74003 0.98017 3.05209 -1.12464 -1.10917 0.96275 3.06920 3.06936 -1.14190 0.96454 0.78565 -1.30267 2.92609 -1.46831 2.72655 0.67212 2.78319 0.69487 -1.35955 -2.97612 -0.87861 1.24069 -0.79334 1.30417 -2.85972 1.23354 -2.95213 -0.83283 -1.21378 2.93641 0.89580 0.92299 -1.21001 3.03256 2.96867 0.83567 -1.20494 0.51837 2.59255 -1.67070 2.64322 -1.56579 0.45415 -1.60437 0.46982 2.48975 -0.03103 3.13594 3.09513 -0.02108 -3.13670 0.00228 0.01979 -3.12441 -0.28162 2.83481 1.84052 -1.32624 -2.39913 0.71730 0.00510 3.13511 -3.11187 0.01814 3.13895 -0.00222 -0.00012 -3.14128 0.01223 3.14136 -3.11776 0.01137 3.12823 -0.00112 -0.01380 3.14004</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000013 0.008923 0.001270</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.771759e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">16 5 9 13 4 6 7 11 5 12 18 8 19 9 20 21 10 14 10 22 23 24 25 15 26 27 28 29 30 31 32 33 34 16 35 17 36 17 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4157 1.491 1.4727 1.4684 1.5619 1.5754 1.5536 1.553 1.5549 1.5474 1.1108 1.5454 1.1162 1.5516 1.1075 1.1048 1.4283 1.4201 1.5244 1.1105 1.1068 1.1074 1.1209 1.4176 1.1041 1.1046 1.1058 1.1064 1.1033 1.1047 1.1206 1.1058 1.1053 1.4002 1.0937 1.41 1.0968 1.4028 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">5 5 9 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 20 3 3 10 5 5 5 10 10 22 2 2 2 6 6 24 7 7 8 3 3 3 26 26 27 4 4 4 29 29 30 2 2 2 32 32 33 7 7 16 10 10 17 1 1 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 13 13 6 7 11 7 11 11 5 12 18 12 18 18 4 8 19 8 19 19 9 20 21 20 21 21 10 14 14 10 22 23 22 23 23 6 24 25 24 25 25 8 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 17 36 36 14 17 17 16 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">117.3477 113.6656 113.842 109.0534 108.484 110.299 109.8576 109.0145 110.117 107.3857 115.2767 107.4051 114.1998 105.7412 106.2144 112.9849 108.5857 110.3791 107.3006 108.3609 109.1279 113.772 109.1724 108.2885 108.5321 109.9202 106.935 122.5017 119.1641 118.3284 110.7787 109.5059 110.003 110.5681 109.234 106.665 111.7777 107.4968 112.1935 109.2443 110.1259 105.7527 121.6944 119.5764 118.7136 110.4813 111.8116 111.3339 106.7273 108.4728 107.8315 109.758 113.3243 111.246 107.4934 107.1352 107.6247 113.4319 109.9502 110.216 107.8432 107.6002 107.5943 120.0919 121.5115 118.3964 122.2166 118.799 118.9812 118.3394 118.7601 122.9004 116.8712 122.3809 120.744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 6 6 11 11 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 18 18 18 3 3 3 5 5 5 18 18 18 2 2 2 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 3 3 14 14 3 3 10 10 5 5 22 22 23 23 7 7 8 8 7 7 35 35 10 10 36 36 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">4 8 19 4 8 19 6 24 25 6 24 25 32 33 34 32 33 34 5 12 18 5 12 18 5 12 18 9 20 21 9 20 21 9 20 21 10 14 10 14 10 14 26 27 28 26 27 28 26 27 28 2 8 19 2 8 19 2 8 19 29 30 31 29 30 31 29 30 31 10 22 23 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 8 15 8 15 16 35 16 35 7 15 7 15 7 15 17 36 17 36 1 17 1 17 16 37 16 37 15 37 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">14.3694 133.2794 -107.1362 150.7157 -90.3743 29.2101 -53.6213 -173.495 70.6536 170.1066 50.2329 -65.6184 -71.6517 167.5117 49.0643 66.254 -54.5826 -173.03 -65.4349 63.0913 -178.7678 54.1934 -177.2803 -59.1395 174.8779 -56.5959 61.545 27.6983 -93.6907 150.2239 -91.0756 147.5354 31.4501 148.1776 26.7886 -89.2967 -17.6936 163.1976 101.4301 -77.6787 -138.4907 42.4005 56.1598 174.8721 -64.4373 -63.5509 55.1613 175.8519 175.8614 -65.4263 55.2643 45.0144 -74.6377 167.6524 -84.1282 156.2196 38.5098 159.4653 39.8131 -77.8967 -170.519 -50.3404 71.0864 -45.4551 74.7235 -163.8497 70.6768 -169.1446 -47.7177 -69.5445 168.2438 51.3255 52.8832 -69.3286 173.7531 170.0921 47.8803 -69.0379 29.7003 148.5423 -95.7241 151.4451 -89.7129 26.0207 -91.9235 26.9185 142.6521 -1.778 179.6761 177.338 -1.208 -179.7198 0.1306 1.134 -179.0155 -16.1357 162.4224 105.4538 -75.9881 -137.46 41.0981 0.2923 179.6285 -178.2971 1.0392 179.8484 -0.1269 -0.0067 -179.982 0.7007 179.9867 -178.6344 0.6516 179.2344 -0.0641 -0.7904</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.421843"
                                 y3="0.877613"
                                 z3="-0.218928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.541143"
                                 y3="-0.886182"
                                 z3="-0.657262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.463395"
                                 y3="1.119366"
                                 z3="0.189688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.334562"
                                 y3="0.353379"
                                 z3="1.234416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.730151"
                                 y3="-1.004753"
                                 z3="0.601633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.08368"
                                 y3="1.07306"
                                 z3="-1.236177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.859351"
                                 y3="0.349579"
                                 z3="0.114669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.46349"
                                 y3="-1.829995"
                                 z3="0.251029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.494319"
                                 y3="0.477878"
                                 z3="-1.276943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.824638"
                                 y3="-1.06297"
                                 z3="0.151649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.253343"
                                 y3="2.573961"
                                 z3="0.631537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.554754"
                                 y3="1.116492"
                                 z3="1.750401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.961144"
                                 y3="-1.296213"
                                 z3="-0.438277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.087458"
                                 y3="1.006484"
                                 z3="-0.018761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.020385"
                                 y3="-1.795032"
                                 z3="0.071838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.253128"
                                 y3="0.240815"
                                 z3="-0.095799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.254982"
                                 y3="-1.153326"
                                 z3="-0.051099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.684796"
                                 y3="0.139836"
                                 z3="2.12264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.307768"
                                 y3="-1.589518"
                                 z3="1.362889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.10567"
                                 y3="2.085153"
                                 z3="-1.679456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.429819"
                                 y3="0.476147"
                                 z3="-1.907022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.355641"
                                 y3="-2.642275"
                                 z3="0.996774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.637817"
                                 y3="-2.343387"
                                 z3="-0.725618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.815951"
                                 y3="0.355142"
                                 z3="-2.335507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.209183"
                                 y3="1.188159"
                                 z3="-0.797277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.198633"
                                 y3="3.127582"
                                 z3="0.640874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.425127"
                                 y3="3.111257"
                                 z3="-0.041749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.172964"
                                 y3="2.628477"
                                 z3="1.639722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.201023"
                                 y3="0.469422"
                                 z3="2.353666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.164567"
                                 y3="1.522225"
                                 z3="0.931069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.25786"
                                 y3="1.958416"
                                 z3="2.385926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.515472"
                                 y3="-0.682827"
                                 z3="0.286762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.496852"
                                 y3="-1.264001"
                                 z3="-1.400776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.981985"
                                 y3="-2.344194"
                                 z3="-0.098715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.139291"
                                 y3="2.093945"
                                 z3="-0.065149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.990938"
                                 y3="-2.884178"
                                 z3="0.101951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.178514"
                                 y3="-1.724235"
                                 z3="-0.112115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.1656031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 7.196269 0.000000 4.908254 3.009416 0.000000 5.960137 2.563356 1.561129 0.000000 6.485650 1.502193 2.507240 1.549654 0.000000 5.602123 2.509576 1.555631 2.585481 2.848294 0.000000 3.616830 3.699506 1.532272 2.463149 2.962578 2.474587 0.000000 5.605219 2.456098 2.949999 2.548124 1.551895 3.320263 2.553242 0.000000 7.008030 1.498952 2.585955 2.769018 2.512209 1.531602 3.633201 3.432964 0.000000 4.104031 3.466132 2.534377 2.800102 2.594768 3.182823 1.413459 1.502490 3.928176 0.000000 5.045617 4.343688 1.534666 2.542338 3.871569 2.535847 2.540298 4.425356 3.613562 3.823559 0.000000 7.253153 3.131729 2.609524 1.528872 2.549376 3.329503 3.862627 3.911942 3.094558 4.327396 2.944922 0.000000 8.663031 1.494149 4.296930 3.523917 2.478647 3.811810 5.123627 3.604671 2.449966 4.827642 5.465394 3.548153 0.000000 2.346493 5.041212 2.561844 3.702326 4.359369 3.397448 1.399133 3.824361 4.780704 2.430307 2.891232 4.969121 6.485676 0.000000 3.604799 4.707986 3.831027 4.150051 3.869334 4.424034 2.439096 2.490576 5.231432 1.404313 4.956935 5.676834 6.023930 2.803783 0.000000 1.336625 5.929497 3.829608 4.777975 5.183717 4.560811 2.405472 4.268699 5.872346 2.767427 4.274100 6.156846 7.384136 1.396771 2.385881 0.000000 2.348285 5.833855 4.364566 4.998662 5.029879 5.018485 2.832887 3.791595 6.100654 2.440460 5.164011 6.492342 7.227918 2.455389 1.396828 1.394859 0.000000 5.666129 3.496654 2.178256 1.121043 2.171707 3.508799 2.541718 2.726195 3.865981 2.758612 2.886954 2.142233 4.399431 3.608610 3.907366 4.520942 4.681801 0.000000 7.340064 2.151780 3.480828 2.176806 1.120313 3.916996 3.917754 2.166893 3.358220 3.399459 4.700010 2.744751 2.462494 5.288307 4.521278 6.033362 5.756198 2.490366 0.000000 5.843346 3.454605 2.199764 3.397364 3.891126 1.105130 3.176855 4.412205 2.161873 4.121858 2.511192 3.847346 4.596509 3.757326 5.281580 4.990859 5.670501 4.291541 4.919767 0.000000 5.152617 2.806337 2.193411 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0.000000 6.114848 4.426939 2.185652 2.840241 4.166563 2.785246 3.497069 5.026926 3.518203 4.679070 1.095517 2.667320 5.325974 3.966430 5.909146 5.356705 6.216083 3.374357 4.899237 2.545433 3.756722 5.841965 5.666861 4.377326 3.141966 0.000000 4.581953 5.015689 2.193323 3.511551 4.690491 2.803106 2.799979 5.029049 4.121111 4.197759 1.096505 4.008813 6.230762 2.682153 5.160370 4.029882 5.118089 3.840033 5.615960 2.465424 3.339758 5.898412 5.599167 4.833434 4.180591 1.761487 0.000000 4.957124 4.999534 2.187457 2.759163 4.230820 3.502752 2.826710 4.712909 4.499601 4.033091 1.095968 3.120704 6.067299 3.007776 5.043675 4.266190 5.163308 2.676247 4.901240 3.598201 4.192286 5.336069 5.565216 5.468465 4.410487 1.768638 1.767486 0.000000 8.055616 3.367312 3.549625 2.179418 2.721447 4.211234 4.638330 4.147588 3.698760 4.837670 4.010440 1.095578 3.389719 5.821072 6.131688 6.907113 7.077867 2.548215 2.453320 4.823605 5.082625 4.429448 4.895295 4.706345 3.231887 3.742865 5.085889 4.068786 0.000000 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6.004926 6.578245 6.832500 6.835170 6.871206 6.853800 6.000638 4.983136 0.000000 2.615384 6.793623 5.452015 6.043479 5.994949 6.064574 3.920329 4.657388 7.122698 3.428604 6.218429 7.541591 8.157427 3.440648 2.167111 2.172102 1.087461 5.667510 6.653243 6.700044 5.412957 4.757204 4.894566 7.628225 7.970543 7.281540 6.121670 6.169235 8.083921 8.096207 7.824899 8.765217 8.782621 8.184025 4.328872 2.485313 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9478029 0.3284412 0.2841332</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.91410 -9.90659 -9.90624 -9.90247 -9.90137 -9.89997 -9.89907 -9.89725 -9.89051 -9.88494 -9.88123 -9.87976 -1.12615 -0.83751 -0.79250 -0.74987 -0.71476 -0.68700 -0.68069 -0.65242 -0.63713 -0.60365 -0.59214 -0.56005 -0.54736 -0.52799 -0.52078 -0.47594 -0.45912 -0.44794 -0.43671 -0.42183 -0.41797 -0.40239 -0.39971 -0.38628 -0.38222 -0.37605 -0.37269 -0.36793 -0.36077 -0.35526 -0.34288 -0.33648 -0.33004 -0.32584 -0.31687 -0.31468 -0.30607 -0.29891 -0.29584 -0.28912 -0.27160 -0.26052 -0.25412 -0.22233 -0.19841 -0.15655</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.03392 -0.02184 0.06463 0.07771 0.08144 0.08798 0.09169 0.10026 0.10758 0.11533 0.12213 0.12602 0.13014 0.13227 0.13640 0.14145 0.14580 0.14976 0.15084 0.15823 0.16375 0.16749 0.17241 0.18216 0.18557 0.18922 0.19449 0.19600 0.20642 0.21146 0.21809 0.22616 0.22867 0.24225 0.24946 0.26694 0.27149 0.27495 0.28307 0.28991 0.29926 0.30665 0.31517 0.31666 0.33008 0.33664 0.34480 0.34807 0.35209 0.35962 0.36955 0.37137 0.38500 0.39069 0.40040 0.40301 0.40534 0.41592 0.41864 0.42705 0.43159 0.44170 0.44915 0.45442 0.46462 0.47096 0.47636 0.48960 0.49774 0.50635 0.51856 0.53579 0.54438 0.56304 0.57851 0.60348 0.61350 0.62570 0.64511 0.65321 0.66136 0.68772 0.69348 0.72052 0.73229 0.75601 0.78122 0.80945 0.84641 0.87710 0.90034 0.91519 0.91742 0.92188 0.94393 0.94780 0.96566 0.97523 0.98883 1.00309 1.01077 1.02156 1.03521 1.04952 1.06143 1.07707 1.09372 1.09687 1.11235 1.13029 1.14542 1.15016 1.16450 1.17459 1.18693 1.20219 1.21208 1.22330 1.25688 1.26416 1.30177 1.31829 1.33730 1.37112 1.42932 1.45963 1.52333 1.56753 1.70930 1.96258 22.32711 22.49635 22.55350 22.57987 22.59823 22.60854 22.63122 22.64710 22.69010 22.69769 22.70003 22.72499 22.74509 22.77140 22.82004 31.56260 53.00934</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-24.26948 -13.98352 -9.97465 -9.92248 -9.91454 -9.91410 -9.90659 -9.90624 -9.90247 -9.90137 -9.89997 -9.89907 -9.89725 -9.89051 -9.88494 -9.88123 -9.87976 -1.12615 -0.83751 -0.79250 -0.74987 -0.71476 -0.68700 -0.68069 -0.65242 -0.63713 -0.60365 -0.59214 -0.56005 -0.54736 -0.52799 -0.52078 -0.47594 -0.45912 -0.44794 -0.43671 -0.42183 -0.41797 -0.40239 -0.39971 -0.38628 -0.38222 -0.37605 -0.37269 -0.36793 -0.36077 -0.35526 -0.34288 -0.33648 -0.33004 -0.32584 -0.31687 -0.31468 -0.30607 -0.29891 -0.29584 -0.28912 -0.27160 -0.26052 -0.25412 -0.22233 -0.19841 -0.15655 -0.03392 -0.02184 0.06463 0.07771 0.08144 0.08798 0.09169 0.10026 0.10758 0.11533 0.12213 0.12602 0.13014 0.13227 0.13640 0.14145 0.14580 0.14976 0.15084 0.15823 0.16375 0.16749 0.17241 0.18216 0.18557 0.18922 0.19449 0.19600 0.20642 0.21146 0.21809 0.22616 0.22867 0.24225 0.24946 0.26694 0.27149 0.27495 0.28307 0.28991 0.29926 0.30665 0.31517 0.31666 0.33008 0.33664 0.34480 0.34807 0.35209 0.35962 0.36955 0.37137 0.38500 0.39069 0.40040 0.40301 0.40534 0.41592 0.41864 0.42705 0.43159 0.44170 0.44915 0.45442 0.46462 0.47096 0.47636 0.48960 0.49774 0.50635 0.51856 0.53579 0.54438 0.56304 0.57851 0.60348 0.61350 0.62570 0.64511 0.65321 0.66136 0.68772 0.69348 0.72052 0.73229 0.75601 0.78122 0.80945 0.84641 0.87710 0.90034 0.91519 0.91742 0.92188 0.94393 0.94780 0.96566 0.97523 0.98883 1.00309 1.01077 1.02156 1.03521 1.04952 1.06143 1.07707 1.09372 1.09687 1.11235 1.13029 1.14542 1.15016 1.16450 1.17459 1.18693 1.20219 1.21208 1.22330 1.25688 1.26416 1.30177 1.31829 1.33730 1.37112 1.42932 1.45963 1.52333 1.56753 1.70930 1.96258 22.32711 22.49635 22.55350 22.57987 22.59823 22.60854 22.63122 22.64710 22.69010 22.69769 22.70003 22.72499 22.74509 22.77140 22.82004 31.56260 53.00934</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 y3="-0.77111"
                                 z3="-0.672025">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.84405"
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                           <atom elementType="H"
                                 id="a21"
                                 x3="0.552799"
                                 y3="1.521575"
                                 z3="-1.787184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.48332"
                                 y3="-2.003686"
                                 z3="2.02797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.794613"
                                 y3="-2.730064"
                                 z3="0.434686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.559589"
                                 y3="0.441777"
                                 z3="-2.334914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.412288"
                                 y3="0.996964"
                                 z3="-0.878363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.833693"
                                 y3="3.231992"
                                 z3="1.256958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.629307"
                                 y3="3.140483"
                                 z3="0.260838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.625471"
                                 y3="2.402048"
                                 z3="1.887334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.402512"
                                 y3="0.749874"
                                 z3="2.394451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.246206"
                                 y3="1.830586"
                                 z3="0.986281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.385794"
                                 y3="2.205727"
                                 z3="2.501111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.18486"
                                 y3="-1.620309"
                                 z3="-0.733162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.180369"
                                 y3="-1.834444"
                                 z3="-2.210652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.824022"
                                 y3="-2.792656"
                                 z3="-0.748386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.962112"
                                 y3="1.87171"
                                 z3="-0.735229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.70384"
                                 y3="-2.999372"
                                 z3="0.322914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.816055"
                                 y3="-2.028902"
                                 z3="-0.669201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.1656031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.474144 0.000000 4.981473 2.827177 0.000000 6.216780 2.539956 1.561891 0.000000 6.475336 1.491020 2.511668 1.554880 0.000000 5.507182 2.504378 1.575380 2.554962 3.006249 0.000000 3.725028 3.156938 1.553622 2.528221 2.856614 2.560926 0.000000 5.738808 2.465777 3.064226 2.496985 1.545359 3.878414 2.579007 0.000000 6.567373 1.472723 2.619140 2.798487 2.531711 1.551594 3.416791 3.682407 0.000000 4.215881 3.030059 2.615005 2.859479 2.526498 3.537175 1.428252 1.524355 3.862180 0.000000 5.135537 4.334627 1.552973 2.556206 3.899876 2.547103 2.546592 4.390604 3.878353 3.789483 0.000000 7.555580 3.340763 2.626405 1.547420 2.604753 3.127296 3.952242 3.872520 3.187734 4.403232 3.075803 0.000000 7.632750 1.468393 4.290966 3.799891 2.477289 3.830475 4.523314 3.255800 2.464417 4.117235 5.784423 4.351870 0.000000 2.417954 4.359067 2.565278 3.842024 4.261008 3.268291 1.420081 3.861508 4.388617 2.445696 2.953074 5.148027 5.686395 0.000000 3.694474 4.184907 3.904518 4.264218 3.826293 4.734082 2.459270 2.531680 5.068079 1.417555 4.909996 5.810547 5.052763 2.801973 0.000000 1.415654 5.198552 3.858143 4.950912 5.106046 4.526313 2.443583 4.323322 5.458793 2.800344 4.296547 6.368396 6.363038 1.400197 2.396716 0.000000 2.425511 5.174655 4.427697 5.166826 4.979853 5.175873 2.874659 3.849426 5.790771 2.475646 5.149439 6.691273 6.135735 2.462200 1.410024 1.402847 0.000000 6.196913 3.423705 2.170540 1.110776 2.142098 3.506733 2.718225 2.501897 3.878082 2.844474 2.773590 2.142019 4.600201 3.961722 4.116953 4.928898 5.035471 0.000000 7.549494 2.151306 3.472888 2.181041 1.116193 3.907387 3.935116 2.182764 3.185444 3.480836 4.719547 2.688873 2.558046 5.350277 4.684707 6.164496 5.934724 2.581633 0.000000 6.171474 3.390920 2.203269 3.077358 3.817052 1.107512 3.448800 4.843772 2.174022 4.545036 2.546812 3.154456 4.611064 3.994322 5.759835 5.329583 6.123338 4.011271 4.572996 0.000000 4.801822 3.027725 2.189655 3.447084 3.722004 1.104754 2.573289 4.280324 2.189971 3.613466 3.018859 4.205082 4.264221 2.843199 4.562772 3.979728 4.751081 4.282480 4.719254 1.777599 0.000000 6.232436 3.421713 3.638250 2.803547 2.183404 4.703832 3.214435 1.110459 4.594904 2.178568 4.724820 4.049355 4.115753 4.446159 2.955904 4.838357 4.274555 2.373930 2.436012 5.572685 5.194967 0.000000 6.155967 2.645390 3.982825 3.471294 2.187083 4.521861 3.377358 1.106811 4.045937 2.158770 5.396674 4.740762 2.959777 4.526600 2.698983 4.770664 4.066245 3.578187 2.579118 5.545123 4.803291 1.778506 0.000000 6.759712 2.091868 3.500579 3.876013 3.442698 2.183215 4.060749 4.409327 1.107399 4.472444 4.710823 4.272132 2.619318 4.816922 5.497783 5.763754 6.103233 4.932657 4.069095 2.707639 2.343752 5.415343 4.565786 0.000000 7.561978 2.161619 3.178973 3.014063 2.929603 2.204738 4.273526 4.334173 1.120947 4.734057 4.206630 2.828759 2.815808 5.301549 6.022457 6.455258 6.808972 4.115250 3.256502 2.337727 3.045955 5.101913 4.739942 1.776757 0.000000 6.203446 4.644821 2.197853 2.772043 4.227391 2.816181 3.510930 5.012945 3.994274 4.667710 1.104066 2.683429 6.017020 4.024545 5.887244 5.387223 6.220531 3.099389 4.870000 2.422502 3.503031 5.303729 6.018618 4.864725 4.025431 0.000000 4.636532 4.908807 2.215056 3.530738 4.719963 2.767435 2.859056 5.111033 4.283018 4.254424 1.104558 4.072502 6.361941 2.741679 5.193421 4.060545 5.150063 3.807342 5.631127 2.657839 2.865769 5.551862 6.043268 4.918332 4.714546 1.772287 0.000000 5.098998 4.952097 2.209958 2.853106 4.228735 3.526051 2.770361 4.450701 4.752627 3.822388 1.105768 3.471610 6.386818 3.113400 4.816029 4.274548 5.034249 2.616488 4.980527 3.635718 3.957984 4.545293 5.519547 5.640447 5.091840 1.793137 1.786279 0.000000 8.393903 3.632730 3.560829 2.185429 2.751604 4.044836 4.711960 4.019734 3.763512 4.878660 4.122235 1.106384 4.336641 6.007295 6.249556 7.135145 7.282970 2.543003 2.369593 4.148248 5.118833 4.029650 4.769883 4.813765 3.282143 3.748817 5.150038 4.383092 0.000000 7.829071 3.262357 2.867660 2.227966 3.025516 2.778474 4.317179 4.454284 2.684705 4.906789 3.343271 1.103335 4.188782 5.420376 6.321002 6.704772 7.132118 3.090495 3.162450 2.567030 3.878406 4.839452 5.207120 3.664774 2.049246 2.803110 4.154721 4.016012 1.781941 0.000000 7.729496 4.355490 2.991396 2.203117 3.543929 3.688166 4.346329 4.615358 4.086570 4.960763 2.862221 1.104683 5.441034 5.381642 6.324693 6.639314 7.083540 2.412079 3.666525 3.503991 4.713534 4.643535 5.582472 5.150617 3.733048 2.238338 3.870844 3.079445 1.778932 1.782064 0.000000 8.601791 2.172688 4.793915 4.060429 2.889764 4.303672 5.297352 3.945552 2.837756 4.972341 6.179695 4.221390 1.120592 6.530940 6.012134 7.318737 7.138886 4.878832 2.585835 4.885188 4.916732 4.633813 3.753558 3.075600 2.732776 6.223803 6.843199 6.796002 4.001475 3.968152 5.323130 0.000000 7.728687 2.118242 4.832567 4.633183 3.419225 4.077061 4.979002 4.069344 2.688956 4.668998 6.313920 5.188567 1.105775 5.958961 5.457705 6.565638 6.387253 5.500327 3.644231 4.832296 4.283259 5.026791 3.673116 2.362624 3.137777 6.572669 6.735859 7.016108 5.285359 4.863862 6.257398 1.799397 0.000000 7.722508 2.121234 4.789339 4.179227 2.661097 4.610255 4.746152 2.966318 3.412521 4.007688 6.315551 4.910001 1.105320 5.925127 4.743385 6.408871 5.941445 4.766434 2.605059 5.488480 4.984991 3.716116 2.349911 3.612278 3.837208 6.654261 6.938743 6.769858 4.770911 4.955974 5.977885 1.796248 1.784201 0.000000 2.607829 4.918820 2.781372 4.253504 4.917105 3.264149 2.199178 4.770174 4.624306 3.452562 2.693393 5.337395 6.297348 1.093704 3.894707 2.147863 3.431372 4.456305 5.998749 3.720592 2.748451 5.351084 5.490406 5.004946 5.447003 3.692656 2.092439 2.990938 6.311308 5.485606 5.430447 7.069616 6.508269 6.683080 0.000000 4.584525 4.591885 4.782371 4.873725 4.178962 5.584277 3.446981 2.704585 5.686752 2.170355 5.865120 6.388722 5.194272 3.898668 1.096806 3.394174 2.165595 4.659172 4.849839 6.640167 5.475755 2.946571 2.515410 6.089530 6.602161 6.792747 6.233482 5.725874 6.665054 6.947770 6.968694 6.139535 5.624190 4.657462 4.991374 0.000000 2.660098 6.132369 5.520772 6.230056 5.964322 6.230016 3.968024 4.730293 6.799589 3.475109 6.198301 7.762732 6.976612 3.447720 2.198972 2.175361 1.093525 6.048896 6.871288 7.178775 5.739569 5.075431 4.792542 7.037591 7.838913 7.280608 6.143523 6.029015 8.319572 8.216557 8.151435 8.011597 7.166857 6.684327 4.319286 2.527362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7763707 0.3587169 0.3071110</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= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 9581 LenP2D= 32160.</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= 210 RedAO= T EigKep= 4.45D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37.</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">-736.872806895113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.959159806142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086352911029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.157167383024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198007576882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.167167548429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010000165405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191247243447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024079695018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.192022053051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774809605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.192048242455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026189403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.192063593461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015351007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191843852952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000219740509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191844472016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000619063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191844750024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191845284162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000534138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191845308561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191845310275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191845310418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.191845310400</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">-737.191845310407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-737.191845310</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.340246642143e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.291551734387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533474753412e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   402653184 MDV=   157066651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066651 LenY=   157022110</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=  22155 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">1.17539910e+00 -9.15421345e-02 3.07680384e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053246880 0.028983824 -0.005556401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020039706 0.013039871 0.006813365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007855955 0.001586704 0.005561501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410399 -0.007109580 0.002987967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007235890 -0.009192207 0.000016255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793908 -0.003517308 -0.012889903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005884613 0.002635839 0.003388618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003687377 -0.012640045 0.001102641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003721281 -0.006332118 -0.008784132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212215 -0.003670051 0.002100687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430803 0.001596534 0.000865118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003645804 0.006090466 0.000650410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009215601 -0.008525487 -0.010939107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001966888 0.001028974 -0.000439925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849806 -0.002514917 -0.000155110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034803946 -0.017170528 0.003254579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158736 -0.004715248 -0.000503650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002432186 0.000370035 -0.005841746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400021 0.004908422 -0.007573338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001368530 0.001367551 0.000936418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002775384 0.000301684 0.002071572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003287614 -0.000207038 0.000677632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376971 0.003467937 0.006088384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449169 0.002359734 0.002922129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001166466 -0.001196833 -0.003452785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004990881 0.001922021 -0.000973974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683085 0.002969796 -0.004166595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920736 0.000321267 0.006339433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294002 -0.005004188 0.003798886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002183883 0.001422163 0.002169596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001342311 0.004313303 0.003469222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003535979 0.006663854 0.006050339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001309135 0.001281373 -0.002347638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215619 -0.001745823 0.001755373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003795204 0.001006573 0.000421762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227656 -0.004393210 0.000552352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005237245 0.000296659 -0.000369933</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053246880</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008315744</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">-737.207768571828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782205698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013633871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782148564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782240042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782244685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782245577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782245623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207782245647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-737.207782246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.333766740551e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.283265792742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.529763574383e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   402653184 MDV=   157066651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066651 LenY=   157022110</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=  22155 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="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-24.259457 -13.981134 -9.975861 -9.925758 -9.920126 -9.916262 -9.913611 -9.910099 -9.909061 -9.906210 -9.904328 -9.904040 -9.902269 -9.894344 -9.891913 -9.884877 -9.884290 -1.085947 -0.840151 -0.786669 -0.747161 -0.717464 -0.683243 -0.676314 -0.651045 -0.634846 -0.599833 -0.592685 -0.560252 -0.545290 -0.527181 -0.518910 -0.466801 -0.453087 -0.442918 -0.430593 -0.425377 -0.412983 -0.402903 -0.387150 -0.379748 -0.379433 -0.375354 -0.372371 -0.365424 -0.356465 -0.354224 -0.341180 -0.332597 -0.328630 -0.325174 -0.320404 -0.317949 -0.308905 -0.299941 -0.294724 -0.290591 -0.270334 -0.265563 -0.255581 -0.220551 -0.204082 -0.150925 -0.039058 -0.025456 0.057401 0.069306 0.076311 0.084143 0.096958 0.097879 0.099982 0.114645 0.117235 0.119287 0.122701 0.128503 0.131766 0.135565 0.136952 0.145650 0.149678 0.155291 0.157611 0.165233 0.176155 0.180181 0.188800 0.192365 0.199995 0.204336 0.207202 0.209972 0.213710 0.234934 0.236568 0.239630 0.247861 0.250383 0.265041 0.273568 0.277758 0.286599 0.291372 0.304598 0.309841 0.315048 0.317134 0.325340 0.337236 0.343974 0.345113 0.352231 0.360121 0.366047 0.378960 0.381128 0.385196 0.394036 0.400916 0.405724 0.413933 0.417587 0.418613 0.436516 0.438321 0.447252 0.466361 0.469549 0.475760 0.485341 0.494350 0.507912 0.522840 0.529411 0.538463 0.552749 0.580984 0.584157 0.598149 0.605885 0.617853 0.632625 0.647455 0.661824 0.696790 0.716505 0.741678 0.765993 0.799221 0.831700 0.852805 0.869586 0.893359 0.911520 0.918214 0.923049 0.943114 0.947964 0.952173 0.959612 0.978743 1.002438 1.016456 1.020327 1.036341 1.053537 1.068108 1.073936 1.090860 1.101593 1.116325 1.123354 1.137494 1.147588 1.160418 1.166618 1.174117 1.204313 1.217448 1.239420 1.256720 1.270877 1.298964 1.335005 1.341675 1.362983 1.438359 1.451786 1.468320 1.542835 1.670156 1.944862 22.319770 22.500253 22.536216 22.576855 22.596402 22.602241 22.635221 22.644941 22.682956 22.691703 22.693602 22.706528 22.731319 22.770303 22.806642 31.561677 53.005038</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">37.168077 22.048853 15.956923 15.958758 15.958991 15.958780 15.954386 15.957467 15.954382 15.954215 15.957537 15.954367 15.952800 15.955513 15.956539 15.956048 15.955734 3.675351 1.646620 1.529123 1.465558 1.441109 1.561557 1.580143 1.477384 1.551651 1.452715 1.471126 1.463827 1.470783 1.651846 1.368841 1.957020 1.232524 1.235075 1.314581 1.171141 1.150782 1.527424 1.160002 1.327858 1.453062 1.643247 1.186435 1.263867 1.152122 1.173704 1.288081 1.219781 1.567158 1.368155 1.247247 1.315895 1.890566 1.280380 1.797261 1.568489 1.484021 1.434422 1.455439 1.215966 1.548075 1.691557 1.405566 1.650783 2.399549 1.165011 1.216759 1.318470 1.133206 1.543585 1.276499 1.150572 1.361963 1.222185 1.234695 1.168549 1.218367 1.221072 1.311226 1.140267 1.288185 1.111994 1.191444 1.310582 1.251440 1.315321 1.314494 1.256130 1.253925 1.231492 1.244055 1.475810 1.408617 1.316197 1.262681 1.456629 1.293016 1.545347 1.642453 1.466478 1.652154 1.533922 1.313490 1.478813 1.515624 1.434310 1.497769 1.776488 1.501041 1.597931 1.966809 2.277599 1.982802 1.710050 2.050145 2.110467 1.997470 1.569413 2.044744 1.932237 2.013196 2.502658 2.163381 2.320054 2.168132 2.032024 2.037153 2.158832 1.969520 1.686722 2.042100 2.382229 2.136274 1.927350 1.838020 1.783602 2.028957 2.416773 2.097664 2.651809 1.950030 2.639387 2.393586 2.073657 2.432084 1.963204 2.303196 2.348550 2.239552 2.414302 2.561057 2.892155 2.669417 3.010751 3.202297 3.139641 2.895719 3.029213 2.907127 2.825306 2.912695 2.991888 2.896785 2.941356 2.749751 2.788864 2.757303 2.970176 2.689197 2.786059 2.884608 2.840350 2.699964 2.746245 2.752202 2.783428 2.869297 2.645131 2.748023 2.748695 3.012296 2.726180 2.788742 2.771588 2.803730 3.236640 3.143220 3.046007 3.189487 3.186060 3.889284 6.419880 57.407635 57.409335 57.401819 57.404418 57.406873 57.408194 57.398636 57.401116 57.395586 57.396217 57.394814 57.388369 57.395330 57.401331 57.387836 80.072157 135.434759</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.333766740551D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7769.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 19:58:53 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">F N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.178374 -0.054559 0.300636 -0.137993 -0.177032 -0.519522 0.309564 -0.582026 -0.418665 0.303824 -0.856715 -0.803742 -0.662180 -0.598684 -0.347885 0.321574 -0.440296 0.230554 0.215974 0.216364 0.238421 0.214067 0.257381 0.220630 0.168821 0.241352 0.218347 0.229190 0.216971 0.222787 0.234310 0.208186 0.228137 0.229619 0.256037 0.241250 0.253676</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="58">-9.91626 -9.91361 -9.91010 -9.90906 -9.90621 -9.90433 -9.90404 -9.90227 -9.89434 -9.89191 -9.88488 -9.88429 -1.08595 -0.84015 -0.78667 -0.74716 -0.71746 -0.68324 -0.67631 -0.65105 -0.63485 -0.59983 -0.59269 -0.56025 -0.54529 -0.52718 -0.51891 -0.46680 -0.45309 -0.44292 -0.43059 -0.42538 -0.41298 -0.40290 -0.38715 -0.37975 -0.37943 -0.37535 -0.37237 -0.36542 -0.35646 -0.35422 -0.34118 -0.33260 -0.32863 -0.32517 -0.32040 -0.31795 -0.30891 -0.29994 -0.29472 -0.29059 -0.27033 -0.26556 -0.25558 -0.22055 -0.20408 -0.15093</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.03906 -0.02546 0.05740 0.06931 0.07631 0.08414 0.09696 0.09788 0.09998 0.11465 0.11724 0.11929 0.12270 0.12850 0.13177 0.13557 0.13695 0.14565 0.14968 0.15529 0.15761 0.16523 0.17615 0.18018 0.18880 0.19236 0.19999 0.20434 0.20720 0.20997 0.21371 0.23493 0.23657 0.23963 0.24786 0.25038 0.26504 0.27357 0.27776 0.28660 0.29137 0.30460 0.30984 0.31505 0.31713 0.32534 0.33724 0.34397 0.34511 0.35223 0.36012 0.36605 0.37896 0.38113 0.38520 0.39404 0.40092 0.40572 0.41393 0.41759 0.41861 0.43652 0.43832 0.44725 0.46636 0.46955 0.47576 0.48534 0.49435 0.50791 0.52284 0.52941 0.53846 0.55275 0.58098 0.58416 0.59815 0.60588 0.61785 0.63263 0.64745 0.66182 0.69679 0.71651 0.74168 0.76599 0.79922 0.83170 0.85280 0.86959 0.89336 0.91152 0.91821 0.92305 0.94311 0.94796 0.95217 0.95961 0.97874 1.00244 1.01646 1.02033 1.03634 1.05354 1.06811 1.07394 1.09086 1.10159 1.11632 1.12335 1.13749 1.14759 1.16042 1.16662 1.17412 1.20431 1.21745 1.23942 1.25672 1.27088 1.29896 1.33500 1.34168 1.36298 1.43836 1.45179 1.46832 1.54283 1.67016 1.94486 22.31977 22.50025 22.53622 22.57686 22.59640 22.60224 22.63522 22.64494 22.68296 22.69170 22.69360 22.70653 22.73132 22.77030 22.80664 31.56168 53.00504</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-24.25946 -13.98113 -9.97586 -9.92576 -9.92013 -9.91626 -9.91361 -9.91010 -9.90906 -9.90621 -9.90433 -9.90404 -9.90227 -9.89434 -9.89191 -9.88488 -9.88429 -1.08595 -0.84015 -0.78667 -0.74716 -0.71746 -0.68324 -0.67631 -0.65105 -0.63485 -0.59983 -0.59269 -0.56025 -0.54529 -0.52718 -0.51891 -0.46680 -0.45309 -0.44292 -0.43059 -0.42538 -0.41298 -0.40290 -0.38715 -0.37975 -0.37943 -0.37535 -0.37237 -0.36542 -0.35646 -0.35422 -0.34118 -0.33260 -0.32863 -0.32517 -0.32040 -0.31795 -0.30891 -0.29994 -0.29472 -0.29059 -0.27033 -0.26556 -0.25558 -0.22055 -0.20408 -0.15093 -0.03906 -0.02546 0.05740 0.06931 0.07631 0.08414 0.09696 0.09788 0.09998 0.11465 0.11724 0.11929 0.12270 0.12850 0.13177 0.13557 0.13695 0.14565 0.14968 0.15529 0.15761 0.16523 0.17615 0.18018 0.18880 0.19236 0.19999 0.20434 0.20720 0.20997 0.21371 0.23493 0.23657 0.23963 0.24786 0.25038 0.26504 0.27357 0.27776 0.28660 0.29137 0.30460 0.30984 0.31505 0.31713 0.32534 0.33724 0.34397 0.34511 0.35223 0.36012 0.36605 0.37896 0.38113 0.38520 0.39404 0.40092 0.40572 0.41393 0.41759 0.41861 0.43652 0.43832 0.44725 0.46636 0.46955 0.47576 0.48534 0.49435 0.50791 0.52284 0.52941 0.53846 0.55275 0.58098 0.58416 0.59815 0.60588 0.61785 0.63263 0.64745 0.66182 0.69679 0.71651 0.74168 0.76599 0.79922 0.83170 0.85280 0.86959 0.89336 0.91152 0.91821 0.92305 0.94311 0.94796 0.95217 0.95961 0.97874 1.00244 1.01646 1.02033 1.03634 1.05354 1.06811 1.07394 1.09086 1.10159 1.11632 1.12335 1.13749 1.14759 1.16042 1.16662 1.17412 1.20431 1.21745 1.23942 1.25672 1.27088 1.29896 1.33500 1.34168 1.36298 1.43836 1.45179 1.46832 1.54283 1.67016 1.94486 22.31977 22.50025 22.53622 22.57686 22.59640 22.60224 22.63522 22.64494 22.68296 22.69170 22.69360 22.70653 22.73132 22.77030 22.80664 31.56168 53.00504</array>
                        <matrix cols="210"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">13  C  1S</scalar>
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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">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13098 0.86134 1.02465 0.91726 1.19822 1.37223 1.34656 0.39933 0.47903 0.48525 1.15928 0.83102 0.82029 0.73243 1.15190 0.92554 0.96201 0.33311 0.05923 0.12081 1.17437 0.81382 0.71912 0.57075 0.85301 0.85880 0.85611 0.01252 -0.03954 -0.03588 1.17432 0.81402 0.71672 0.61977 0.87159 0.85835 0.88668 0.04943 0.01207 0.09825 1.17439 0.81401 0.72623 0.60395 0.89852 0.88778 0.79258 0.11571 0.07523 0.02944 1.17431 0.81405 0.72197 0.67120 0.88200 0.89454 0.87544 0.12391 0.15364 0.16611 1.17442 0.81374 0.75199 0.44991 0.88208 0.90408 0.78210 -0.07387 -0.18947 0.16188 1.17427 0.81405 0.72391 0.67071 0.86149 0.90072 0.91335 0.09775 0.20175 0.23310 1.17434 0.81421 0.73096 0.63028 0.89983 0.80760 0.91599 0.16856 0.06981 0.19728 1.17438 0.81382 0.75251 0.43853 0.89189 0.90240 0.78919 -0.05809 -0.17393 0.14726 1.17425 0.81421 0.72277 0.73896 0.91971 0.87643 0.91114 0.23128 0.18492 0.23512 1.17423 0.81424 0.72117 0.72960 0.88523 0.90840 0.91852 0.18900 0.21715 0.24734 1.17429 0.81430 0.73493 0.69147 0.87443 0.87167 0.93207 0.16995 0.15179 0.22228 1.17429 0.81401 0.74503 0.56025 0.89629 0.93682 0.81767 0.14098 0.22324 0.24344 1.17437 0.81401 0.75078 0.55355 0.89688 0.93236 0.78822 0.04625 0.18613 0.22693 1.17452 0.81392 0.77733 0.34102 0.75275 0.92221 0.81247 0.03817 -0.09776 0.16540 1.17433 0.81412 0.74715 0.56529 0.92453 0.90177 0.80999 0.15012 0.09322 0.23163 0.51664 0.26585 0.51744 0.28321 0.51451 0.27777 0.51590 0.24898 0.51144 0.27081 0.51352 0.26685 0.51648 0.26816 0.51526 0.30597 0.51332 0.25772 0.51380 0.26944 0.51038 0.26414 0.51069 0.27279 0.51381 0.25175 0.51262 0.26594 0.50924 0.29890 0.51300 0.26169 0.51440 0.26627 0.51230 0.23712 0.51648 0.24851 0.51054 0.23737</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">F N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.214853 -0.095618 0.216925 -0.101199 -0.117830 -0.477169 0.343153 -0.591102 -0.408845 0.322043 -0.808782 -0.804873 -0.637171 -0.552007 -0.369476 0.299975 -0.412154 0.217513 0.199350 0.207712 0.235120 0.217749 0.219634 0.215360 0.178766 0.228964 0.216760 0.225484 0.216515 0.234437 0.221446 0.191857 0.225307 0.219327 0.250583 0.235015 0.252084</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.32855090e+00 -2.06905547e-01 5.08715926e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3768 -0.5259 1.2930</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6540</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1551 -94.9668 -102.7924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9956 -3.1077 -0.6762</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8503 7.3380 -0.4876 2.9956 -3.1077 -0.6762</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.2024 -16.9773 -6.5297 -27.8872 -24.4546 6.7529 -8.7104 -0.8326 -3.0236 -3.2123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3214.7463 -1321.1566 -753.6891 14.8123 -220.7021 -41.7485 -82.2462 -173.7412 -74.8300 -694.8547 -655.4893 -360.3506 -3.0882 -47.0667 -24.7998</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">-737.2077822</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.891E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.726E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.0930332,5.4555863,-0.3625532,2.22715,-2.3104982,-0.5027312</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20F1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3285509 -0.2069055 0.5087159</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="-4.12259536"
                        y3="0.53255672"
                        z3="-1.31811379">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025269 0.000008467 -0.000009874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000059561 -0.000076034 -0.000033930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000062501 0.000031567 0.000012779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021878 0.000002053 -0.000013329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015542 0.000096582 0.000039877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001596 -0.000002672 0.000003939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023341 0.000002692 -0.000015329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026718 -0.000033066 -0.000034019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000062663 0.000080446 0.000030451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006631 -0.000001915 -0.000012983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021581 -0.000020389 -0.000018217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009437 -0.000010126 0.000028779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000058319 -0.000025464 -0.000007734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029169 0.000038752 -0.000005706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000041795 0.000019682 0.000011006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000083620 -0.000063622 0.000049923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000053261 0.000025983 -0.000022570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009762 -0.000009917 0.000015249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004337 0.000006847 -0.000006979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009268 -0.000014650 0.000020617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006182 0.000007188 -0.000005554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009144 -0.000018497 0.000007722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007783 -0.000010856 -0.000003652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002527 0.000007166 -0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015621 -0.000001638 -0.000014994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016596 -0.000013314 -0.000003074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007056 -0.000013211 0.000037034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002145 -0.000004267 -0.000006552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006909 0.000018262 0.000001606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011337 -0.000041096 0.000011486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010847 -0.000013463 -0.000010002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000033444 0.000001947 -0.000013035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002381 0.000008960 -0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005979 0.000018551 -0.000005837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004103 -0.000019517 0.000001517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006193 0.000009428 -0.000010821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000019330 0.000009141 -0.000006234</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.18593565"
                        y3="-0.77110991"
                        z3="-0.67202506"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.50500487"
                        y3="1.24189492"
                        z3="0.38401098"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.47565624"
                        y3="0.53835922"
                        z3="1.38519941"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.84735874"
                        y3="-0.84405016"
                        z3="0.77821127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27832785"
                        y3="1.54587294"
                        z3="-0.95441742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68671596"
                        y3="0.28655117"
                        z3="0.09964892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.62014818"
                        y3="-1.76708933"
                        z3="0.95167157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44424595"
                        y3="0.56281472"
                        z3="-1.2402087"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.63370467"
                        y3="-1.1121638"
                        z3="0.38370664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.01254617"
                        y3="2.57757043"
                        z3="0.98387568"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69297384"
                        y3="1.38386186"
                        z3="1.82991548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14298626"
                        y3="-1.79666507"
                        z3="-1.10615482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87115417"
                        y3="0.81169295"
                        z3="-0.48169535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.76064819"
                        y3="-1.92583344"
                        z3="0.10549494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95915988"
                        y3="-0.03070485"
                        z3="-0.74085261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94524898"
                        y3="-1.40369537"
                        z3="-0.45330792"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.89813539"
                        y3="0.31690642"
                        z3="2.30783221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.70489194"
                        y3="-1.26306276"
                        z3="1.35696121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68722853"
                        y3="2.57429088"
                        z3="-0.91270204"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.55279912"
                        y3="1.52157462"
                        z3="-1.78718357"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.48332027"
                        y3="-2.0036857"
                        z3="2.02797021"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79461274"
                        y3="-2.73006363"
                        z3="0.43468609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.55958875"
                        y3="0.44177744"
                        z3="-2.33491354"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.41228753"
                        y3="0.99696369"
                        z3="-0.87836328"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8336932"
                        y3="3.23199216"
                        z3="1.25695777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.62930743"
                        y3="3.14048292"
                        z3="0.26083761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.62547085"
                        y3="2.40204839"
                        z3="1.88733421"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40251172"
                        y3="0.74987368"
                        z3="2.39445146"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.24620625"
                        y3="1.83058623"
                        z3="0.98628092"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.38579374"
                        y3="2.20572654"
                        z3="2.50111134"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1848598"
                        y3="-1.62030878"
                        z3="-0.73316202"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.18036935"
                        y3="-1.83444353"
                        z3="-2.2106517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.82402242"
                        y3="-2.7926555"
                        z3="-0.74838643"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.96211246"
                        y3="1.87170988"
                        z3="-0.73522893"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.70383987"
                        y3="-2.99937232"
                        z3="0.32291374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.81605532"
                        y3="-2.02890163"
                        z3="-0.66920145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.1656031999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200758</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20FN)]</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="-4.1226"
                        y3="0.53256"
                        z3="-1.31811"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.18594"
                        y3="-0.77111"
                        z3="-0.67203"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.50501"
                        y3="1.24189"
                        z3="0.38401"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.47566"
                        y3="0.53836"
                        z3="1.3852"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.84736"
                        y3="-0.84405"
                        z3="0.77821"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27833"
                        y3="1.54587"
                        z3="-0.95442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68672"
                        y3="0.28655"
                        z3="0.09965"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.62015"
                        y3="-1.76709"
                        z3="0.95167"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44425"
                        y3="0.56282"
                        z3="-1.24021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.63371"
                        y3="-1.11216"
                        z3="0.38371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.01255"
                        y3="2.57757"
                        z3="0.98388"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69297"
                        y3="1.38386"
                        z3="1.82992"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14299"
                        y3="-1.79667"
                        z3="-1.10615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87115"
                        y3="0.81169"
                        z3="-0.4817"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.76065"
                        y3="-1.92583"
                        z3="0.1055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95916"
                        y3="-0.03071"
                        z3="-0.74085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94525"
                        y3="-1.4037"
                        z3="-0.45331"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.89814"
                        y3="0.31691"
                        z3="2.30783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.70489"
                        y3="-1.26306"
                        z3="1.35696"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68723"
                        y3="2.57429"
                        z3="-0.9127"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5528"
                        y3="1.52158"
                        z3="-1.78718"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.48332"
                        y3="-2.00369"
                        z3="2.02797"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79461"
                        y3="-2.73006"
                        z3="0.43469"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.55959"
                        y3="0.44178"
                        z3="-2.33491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.41229"
                        y3="0.99696"
                        z3="-0.87836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.83369"
                        y3="3.23199"
                        z3="1.25696"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.62931"
                        y3="3.14048"
                        z3="0.26084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.62547"
                        y3="2.40205"
                        z3="1.88733"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40251"
                        y3="0.74987"
                        z3="2.39445"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.24621"
                        y3="1.83059"
                        z3="0.98628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.38579"
                        y3="2.20573"
                        z3="2.50111"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.18486"
                        y3="-1.62031"
                        z3="-0.73316"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.18037"
                        y3="-1.83444"
                        z3="-2.21065"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.82402"
                        y3="-2.79266"
                        z3="-0.74839"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.96211"
                        y3="1.87171"
                        z3="-0.73523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.70384"
                        y3="-2.99937"
                        z3="0.32291"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.81606"
                        y3="-2.0289"
                        z3="-0.6692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 F 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.1656031999999</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/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/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-29487.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=000200758-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">000200758</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000262 0.000066 0.031931 0.005952</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">-3.858021e-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">1282.9177880781</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-4.122595"
                                 y3="0.532557"
                                 z3="-1.318114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.185936"
                                 y3="-0.77111"
                                 z3="-0.672025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.505005"
                                 y3="1.241895"
                                 z3="0.384011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.475656"
                                 y3="0.538359"
                                 z3="1.385199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.847359"
                                 y3="-0.84405"
                                 z3="0.778211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.278328"
                                 y3="1.545873"
                                 z3="-0.954417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.686716"
                                 y3="0.286551"
                                 z3="0.099649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.620148"
                                 y3="-1.767089"
                                 z3="0.951672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.444246"
                                 y3="0.562815"
                                 z3="-1.240209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.633705"
                                 y3="-1.112164"
                                 z3="0.383707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.012546"
                                 y3="2.57757"
                                 z3="0.983876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.692974"
                                 y3="1.383862"
                                 z3="1.829915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.142986"
                                 y3="-1.796665"
                                 z3="-1.106155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.871154"
                                 y3="0.811693"
                                 z3="-0.481695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.760648"
                                 y3="-1.925833"
                                 z3="0.105495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.95916"
                                 y3="-0.030705"
                                 z3="-0.740853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.945249"
                                 y3="-1.403695"
                                 z3="-0.453308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.898135"
                                 y3="0.316906"
                                 z3="2.307832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.704892"
                                 y3="-1.263063"
                                 z3="1.356961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.687229"
                                 y3="2.574291"
                                 z3="-0.912702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.552799"
                                 y3="1.521575"
                                 z3="-1.787184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.48332"
                                 y3="-2.003686"
                                 z3="2.02797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.794613"
                                 y3="-2.730064"
                                 z3="0.434686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.559589"
                                 y3="0.441777"
                                 z3="-2.334914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.412288"
                                 y3="0.996964"
                                 z3="-0.878363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.833693"
                                 y3="3.231992"
                                 z3="1.256958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.629307"
                                 y3="3.140483"
                                 z3="0.260838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.625471"
                                 y3="2.402048"
                                 z3="1.887334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.402512"
                                 y3="0.749874"
                                 z3="2.394451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.246206"
                                 y3="1.830586"
                                 z3="0.986281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.385794"
                                 y3="2.205727"
                                 z3="2.501111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.18486"
                                 y3="-1.620309"
                                 z3="-0.733162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.180369"
                                 y3="-1.834444"
                                 z3="-2.210652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.824022"
                                 y3="-2.792656"
                                 z3="-0.748386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.962112"
                                 y3="1.87171"
                                 z3="-0.735229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.70384"
                                 y3="-2.999372"
                                 z3="0.322914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.816055"
                                 y3="-2.028902"
                                 z3="-0.669201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.1656031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.474144 0.000000 4.981473 2.827177 0.000000 6.216780 2.539956 1.561891 0.000000 6.475336 1.491019 2.511668 1.554880 0.000000 5.507182 2.504378 1.575380 2.554961 3.006248 0.000000 3.725028 3.156938 1.553622 2.528220 2.856614 2.560927 0.000000 5.738807 2.465777 3.064226 2.496984 1.545360 3.878414 2.579006 0.000000 6.567373 1.472723 2.619140 2.798487 2.531711 1.551594 3.416792 3.682408 0.000000 4.215881 3.030060 2.615006 2.859478 2.526499 3.537175 1.428252 1.524355 3.862181 0.000000 5.135537 4.334627 1.552973 2.556206 3.899875 2.547103 2.546592 4.390604 3.878353 3.789483 0.000000 7.555580 3.340763 2.626405 1.547421 2.604753 3.127295 3.952242 3.872520 3.187734 4.403233 3.075802 0.000000 7.632750 1.468393 4.290966 3.799891 2.477289 3.830474 4.523314 3.255801 2.464418 4.117235 5.784422 4.351870 0.000000 2.417954 4.359068 2.565278 3.842023 4.261008 3.268291 1.420080 3.861508 4.388617 2.445695 2.953074 5.148027 5.686394 0.000000 3.694474 4.184907 3.904517 4.264217 3.826293 4.734082 2.459270 2.531680 5.068079 1.417554 4.909995 5.810547 5.052762 2.801973 0.000000 1.415654 5.198553 3.858143 4.950911 5.106046 4.526313 2.443583 4.323322 5.458793 2.800345 4.296548 6.368396 6.363037 1.400198 2.396716 0.000000 2.425511 5.174656 4.427697 5.166825 4.979853 5.175873 2.874659 3.849426 5.790771 2.475645 5.149438 6.691273 6.135735 2.462200 1.410024 1.402846 0.000000 6.196912 3.423705 2.170540 1.110776 2.142098 3.506733 2.718225 2.501896 3.878083 2.844474 2.773590 2.142019 4.600201 3.961721 4.116952 4.928898 5.035470 0.000000 7.549494 2.151306 3.472888 2.181041 1.116193 3.907387 3.935116 2.182764 3.185445 3.480837 4.719547 2.688873 2.558046 5.350277 4.684707 6.164496 5.934724 2.581633 0.000000 6.171474 3.390921 2.203270 3.077358 3.817052 1.107512 3.448800 4.843773 2.174022 4.545037 2.546813 3.154456 4.611064 3.994322 5.759835 5.329584 6.123338 4.011271 4.572996 0.000000 4.801822 3.027725 2.189656 3.447085 3.722005 1.104755 2.573290 4.280325 2.189971 3.613467 3.018860 4.205083 4.264222 2.843199 4.562772 3.979728 4.751081 4.282481 4.719254 1.777600 0.000000 6.232436 3.421713 3.638251 2.803547 2.183405 4.703832 3.214435 1.110458 4.594905 2.178568 4.724820 4.049355 4.115753 4.446158 2.955903 4.838358 4.274554 2.373930 2.436013 5.572685 5.194968 0.000000 6.155968 2.645390 3.982826 3.471294 2.187083 4.521861 3.377359 1.106812 4.045938 2.158771 5.396674 4.740762 2.959777 4.526600 2.698984 4.770665 4.066246 3.578187 2.579118 5.545124 4.803292 1.778506 0.000000 6.759712 2.091868 3.500580 3.876013 3.442698 2.183215 4.060750 4.409327 1.107399 4.472444 4.710823 4.272133 2.619317 4.816922 5.497783 5.763754 6.103233 4.932658 4.069095 2.707640 2.343753 5.415343 4.565786 0.000000 7.561978 2.161620 3.178974 3.014063 2.929603 2.204738 4.273526 4.334174 1.120947 4.734058 4.206630 2.828758 2.815808 5.301550 6.022457 6.455258 6.808973 4.115250 3.256502 2.337727 3.045956 5.101914 4.739943 1.776758 0.000000 6.203445 4.644821 2.197853 2.772043 4.227391 2.816181 3.510930 5.012944 3.994275 4.667710 1.104066 2.683429 6.017020 4.024545 5.887243 5.387223 6.220531 3.099390 4.870001 2.422503 3.503031 5.303729 6.018619 4.864726 4.025431 0.000000 4.636532 4.908807 2.215056 3.530737 4.719963 2.767435 2.859057 5.111032 4.283018 4.254424 1.104558 4.072502 6.361941 2.741679 5.193421 4.060546 5.150063 3.807342 5.631127 2.657839 2.865769 5.551862 6.043268 4.918333 4.714546 1.772286 0.000000 5.098997 4.952096 2.209957 2.853105 4.228734 3.526051 2.770360 4.450700 4.752627 3.822388 1.105767 3.471610 6.386817 3.113399 4.816029 4.274548 5.034248 2.616488 4.980527 3.635719 3.957984 4.545293 5.519547 5.640447 5.091840 1.793137 1.786278 0.000000 8.393903 3.632730 3.560829 2.185430 2.751604 4.044835 4.711960 4.019734 3.763511 4.878660 4.122234 1.106384 4.336641 6.007295 6.249556 7.135146 7.282971 2.543004 2.369594 4.148247 5.118834 4.029650 4.769883 4.813765 3.282143 3.748817 5.150037 4.383092 0.000000 7.829070 3.262357 2.867659 2.227966 3.025515 2.778473 4.317179 4.454284 2.684705 4.906789 3.343270 1.103334 4.188782 5.420375 6.321001 6.704772 7.132118 3.090495 3.162450 2.567030 3.878407 4.839452 5.207120 3.664774 2.049245 2.803110 4.154720 4.016011 1.781941 0.000000 7.729496 4.355490 2.991396 2.203118 3.543930 3.688165 4.346329 4.615358 4.086570 4.960764 2.862220 1.104684 5.441034 5.381642 6.324693 6.639314 7.083540 2.412080 3.666525 3.503991 4.713535 4.643536 5.582473 5.150618 3.733047 2.238337 3.870843 3.079445 1.778932 1.782063 0.000000 8.601791 2.172688 4.793915 4.060429 2.889764 4.303672 5.297352 3.945552 2.837757 4.972341 6.179695 4.221390 1.120592 6.530940 6.012134 7.318738 7.138886 4.878833 2.585835 4.885188 4.916733 4.633813 3.753558 3.075600 2.732777 6.223803 6.843200 6.796002 4.001475 3.968152 5.323130 0.000000 7.728687 2.118242 4.832568 4.633183 3.419225 4.077061 4.979002 4.069344 2.688957 4.668999 6.313920 5.188567 1.105775 5.958961 5.457704 6.565638 6.387253 5.500327 3.644231 4.832296 4.283260 5.026791 3.673116 2.362624 3.137778 6.572669 6.735859 7.016108 5.285359 4.863863 6.257399 1.799398 0.000000 7.722507 2.121234 4.789339 4.179227 2.661096 4.610255 4.746152 2.966319 3.412522 4.007688 6.315550 4.910001 1.105321 5.925127 4.743384 6.408871 5.941445 4.766433 2.605059 5.488480 4.984992 3.716115 2.349910 3.612278 3.837209 6.654262 6.938743 6.769858 4.770911 4.955974 5.977885 1.796249 1.784202 0.000000 2.607829 4.918820 2.781372 4.253503 4.917105 3.264148 2.199178 4.770174 4.624306 3.452562 2.693393 5.337395 6.297348 1.093704 3.894706 2.147864 3.431372 4.456304 5.998749 3.720592 2.748451 5.351084 5.490406 5.004946 5.447003 3.692655 2.092440 2.990937 6.311308 5.485605 5.430447 7.069616 6.508269 6.683080 0.000000 4.584525 4.591886 4.782371 4.873724 4.178962 5.584277 3.446981 2.704585 5.686752 2.170355 5.865120 6.388722 5.194272 3.898667 1.096806 3.394173 2.165595 4.659171 4.849839 6.640167 5.475755 2.946570 2.515410 6.089531 6.602161 6.792747 6.233482 5.725874 6.665054 6.947770 6.968695 6.139536 5.624190 4.657462 4.991374 0.000000 2.660099 6.132369 5.520772 6.230056 5.964322 6.230016 3.968024 4.730293 6.799589 3.475108 6.198300 7.762731 6.976612 3.447721 2.198971 2.175361 1.093525 6.048895 6.871287 7.178775 5.739570 5.075430 4.792542 7.037591 7.838913 7.280608 6.143523 6.029014 8.319571 8.216556 8.151435 8.011597 7.166857 6.684326 4.319287 2.527362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20FN</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="4.413149"
                                 y3="0.563125"
                                 z3="0.786242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.854115"
                                 y3="-1.06035"
                                 z3="0.769523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.444381"
                                 y3="1.234365"
                                 z3="-0.090633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.51998"
                                 y3="0.661506"
                                 z3="-1.06758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.732685"
                                 y3="-0.834059"
                                 z3="-0.699214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.022578"
                                 y3="1.2231"
                                 z3="1.374761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.819285"
                                 y3="0.333717"
                                 z3="-0.166305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.503761"
                                 y3="-1.614378"
                                 z3="-1.217851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.086125"
                                 y3="0.120083"
                                 z3="1.61903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.789177"
                                 y3="-0.986679"
                                 z3="-0.709951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.084395"
                                 y3="2.693644"
                                 z3="-0.481322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.827776"
                                 y3="1.482821"
                                 z3="-1.165668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.687262"
                                 y3="-2.21737"
                                 z3="1.12073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.051653"
                                 y3="0.826645"
                                 z3="0.33859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.981396"
                                 y3="-1.752226"
                                 z3="-0.754818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.203897"
                                 y3="0.033654"
                                 z3="0.274925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.210701"
                                 y3="-1.25799"
                                 z3="-0.272419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.076962"
                                 y3="0.660906"
                                 z3="-2.086186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.646677"
                                 y3="-1.199277"
                                 z3="-1.225637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.480206"
                                 y3="2.207796"
                                 z3="1.592784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.180588"
                                 y3="1.096609"
                                 z3="2.078705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.518254"
                                 y3="-1.633629"
                                 z3="-2.328048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.554458"
                                 y3="-2.667609"
                                 z3="-0.881446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.031139"
                                 y3="-0.212788"
                                 z3="2.673785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.116333"
                                 y3="0.541453"
                                 z3="1.486206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.991231"
                                 y3="3.323096"
                                 z3="-0.501381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.606657"
                                 y3="3.154803"
                                 z3="0.246571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.39433"
                                 y3="2.737051"
                                 z3="-1.477143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.583535"
                                 y3="0.915375"
                                 z3="-1.740924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.268998"
                                 y3="1.720696"
                                 z3="-0.182772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.662479"
                                 y3="2.436688"
                                 z3="-1.697777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.780147"
                                 y3="-2.051857"
                                 z3="0.936514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.557659"
                                 y3="-2.464755"
                                 z3="2.190656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.379565"
                                 y3="-3.101891"
                                 z3="0.533637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.130338"
                                 y3="1.823885"
                                 z3="0.780756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.942454"
                                 y3="-2.766962"
                                 z3="-1.169278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.13192"
                                 y3="-1.846257"
                                 z3="-0.305507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.1656031999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7763708 0.3587169 0.3071110</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= 10153 NPrTT= 51138 LenC2= 9581 LenP2D= 32160.</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= 210 RedAO= T EigKep= 4.45D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 205 205 206 207 MxSgAt= 37 MxSgA2= 37.</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">-736.900729426800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.014167306272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113437879471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.173410462095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159243155823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.185130697453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011720235358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.206709358167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021578660714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207614993252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000905635085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207644190014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029196763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207659340589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015150575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207776450940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117110351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207776827114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777125599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777437649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777460425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777461345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777461393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777461432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-737.207777461423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-737.207777461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.333767107537e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.283265972060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.529763695767e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   402653184 MDV=   157066299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066299 LenY=   157021758</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=  22155 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652600 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=250140747.</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= 22155 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 2.72D+02 6.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 6.48D+01 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 4.28D-01 8.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 1.49D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.53D-08 9.40D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 1.38D-12 8.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 8.76D-16 2.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 114 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 159.77 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">191.113 -5.006 162.526 4.548 11.106 125.668</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">321.166 -7.159 293.292 21.401 40.650 220.515</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">PT2956.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 20:11:21 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-24.25946 -13.98111 -9.97586 -9.92576 -9.92013 -9.91626 -9.91361 -9.91010 -9.90906 -9.90622 -9.90432 -9.90404 -9.90226 -9.89435 -9.89192 -9.88488 -9.88429 -1.08595 -0.84015 -0.78667 -0.74716 -0.71746 -0.68324 -0.67631 -0.65104 -0.63485 -0.59983 -0.59268 -0.56025 -0.54529 -0.52718 -0.51891 -0.46680 -0.45309 -0.44292 -0.43059 -0.42538 -0.41298 -0.40290 -0.38715 -0.37975 -0.37943 -0.37536 -0.37237 -0.36543 -0.35646 -0.35422 -0.34118 -0.33260 -0.32863 -0.32517 -0.32040 -0.31795 -0.30891 -0.29994 -0.29472 -0.29059 -0.27033 -0.26556 -0.25558 -0.22055 -0.20408 -0.15091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.03906 -0.02546 0.05739 0.06930 0.07631 0.08414 0.09695 0.09787 0.09998 0.11464 0.11723 0.11928 0.12270 0.12850 0.13177 0.13556 0.13695 0.14564 0.14968 0.15528 0.15760 0.16523 0.17615 0.18018 0.18881 0.19236 0.19999 0.20435 0.20720 0.20997 0.21371 0.23493 0.23656 0.23962 0.24785 0.25038 0.26504 0.27356 0.27775 0.28659 0.29137 0.30458 0.30985 0.31505 0.31713 0.32537 0.33726 0.34398 0.34512 0.35223 0.36014 0.36606 0.37896 0.38112 0.38518 0.39406 0.40092 0.40573 0.41393 0.41758 0.41861 0.43653 0.43832 0.44728 0.46635 0.46954 0.47575 0.48533 0.49438 0.50793 0.52282 0.52939 0.53847 0.55273 0.58098 0.58415 0.59815 0.60590 0.61787 0.63262 0.64746 0.66181 0.69679 0.71650 0.74170 0.76600 0.79923 0.83172 0.85280 0.86960 0.89335 0.91151 0.91822 0.92303 0.94311 0.94795 0.95220 0.95962 0.97878 1.00244 1.01644 1.02034 1.03634 1.05354 1.06812 1.07393 1.09086 1.10161 1.11632 1.12337 1.13750 1.14758 1.16041 1.16662 1.17411 1.20430 1.21744 1.23941 1.25672 1.27087 1.29897 1.33501 1.34170 1.36297 1.43836 1.45180 1.46832 1.54285 1.67016 1.94488 22.31977 22.50025 22.53622 22.57685 22.59640 22.60224 22.63522 22.64494 22.68296 22.69171 22.69360 22.70653 22.73132 22.77030 22.80664 31.56170 53.00503</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">F N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.214856 -0.095411 0.217024 -0.100990 -0.118122 -0.477310 0.343091 -0.591106 -0.408944 0.322031 -0.808830 -0.804918 -0.637243 -0.551902 -0.369521 0.300022 -0.412183 0.217441 0.199393 0.207767 0.235169 0.217738 0.219647 0.215370 0.178799 0.228974 0.216773 0.225484 0.216522 0.234465 0.221460 0.191846 0.225297 0.219360 0.250553 0.234998 0.252110</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">F N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.214856 -0.095411 0.217024 0.116451 0.081272 -0.034373 0.343091 -0.153721 -0.014775 0.322031 -0.137598 -0.132472 -0.000740 -0.301348 -0.134524 0.300022 -0.160073</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.37840380e+00 -2.05544875e-01 -3.51941413e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91112542e+02 -5.00595890e+00 1.62526379e+02 4.54794946e+00 1.11061469e+01 1.25668486e+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">-9.0474 -2.1262 -0.0011 -0.0010 -0.0005 6.7666 47.5886 93.6206 98.4875</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">47.5210 93.6028 98.4611 130.4028 157.3717 197.6627 208.9709 217.7680 223.8062 258.1067 277.8949 292.8552 300.4727 335.8225 344.5958 360.5053 377.0070 400.1169 418.3974 448.3881 466.5639 482.3014 520.2097 551.6249 604.9265 658.2464 661.0430 685.3360 719.1940 727.6094 772.9910 800.2283 808.5315 851.7933 867.3871 881.6996 906.7316 930.2392 939.5871 964.6245 1001.9782 1011.2362 1022.6860 1045.4461 1055.3199 1068.4737 1076.1316 1106.8287 1111.3528 1121.8023 1134.7669 1145.8159 1159.7889 1171.8522 1184.0746 1208.9179 1211.4838 1232.5077 1242.0444 1261.7070 1277.0486 1280.6320 1306.5990 1324.8455 1338.4313 1346.7930 1362.5009 1374.4399 1375.7604 1389.8442 1398.3593 1406.6051 1437.6149 1451.9320 1463.3002 1467.0877 1469.6192 1474.5924 1480.2265 1481.7955 1487.0748 1497.7659 1511.5565 1591.6163 1615.2336 2828.2617 2846.4886 2885.8671 2958.0880 2964.7506 2980.7687 2982.6283 2987.4984 3002.4732 3007.7470 3023.0471 3051.1669 3064.8902 3065.7942 3074.6416 3081.8621 3085.2966 3123.6152 3163.6073 3175.4354</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.2025 3.4727 3.4303 1.2231 2.4216 1.2508 3.2350 1.4304 2.9412 2.4998 2.6121 2.4753 2.2365 2.3892 3.5933 2.4171 4.0002 4.1827 2.7760 5.7270 2.7127 3.9885 3.3288 3.1440 4.0514 4.1642 4.4831 4.4141 3.7192 3.7521 2.1901 2.2961 1.4751 1.7281 2.3479 1.7246 2.5360 1.8852 1.4937 1.9043 1.6826 1.6239 1.6039 1.9819 2.5209 2.3814 2.0835 1.3798 1.5274 2.6662 1.4701 1.7867 2.0356 2.2026 1.8954 1.6610 2.1780 2.1604 1.7432 1.7646 1.4642 1.6403 2.0078 1.4046 1.5041 1.3538 1.5026 1.5262 4.2491 1.2071 1.2048 3.4354 1.1792 1.1233 1.0804 1.0538 1.0705 1.0537 1.0601 1.2563 1.7855 1.0969 1.0771 7.5086 7.2853 1.0709 1.0599 1.0829 1.0714 1.0759 1.0366 1.0390 1.0621 1.0832 1.0713 1.0956 1.1012 1.0985 1.1000 1.0986 1.0986 1.0985 1.0897 1.0905 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0056 0.0179 0.0196 0.0123 0.0353 0.0288 0.0832 0.0400 0.0868 0.0981 0.1189 0.1251 0.1190 0.1588 0.2514 0.1851 0.3350 0.3945 0.2863 0.6784 0.3479 0.5466 0.5308 0.5637 0.8735 1.0631 1.1542 1.2215 1.1334 1.1704 0.7710 0.8663 0.5682 0.7387 1.0408 0.7899 1.2285 0.9612 0.7769 1.0440 0.9953 0.9784 0.9884 1.2763 1.6541 1.6018 1.4216 0.9959 1.1115 1.9768 1.1153 1.3821 1.6132 1.7821 1.5657 1.4302 1.8834 1.9336 1.5844 1.6551 1.4069 1.5849 2.0196 1.4526 1.5875 1.4468 1.6435 1.6987 4.7384 1.3738 1.3881 4.0047 1.4359 1.3952 1.3630 1.3363 1.3623 1.3499 1.3685 1.6253 2.3263 1.4498 1.4499 11.2069 11.1987 5.0470 5.0600 5.3137 5.5237 5.5717 5.4264 5.4457 5.5850 5.7530 5.7099 5.8990 6.0404 6.0796 6.0918 6.1189 6.1479 6.1607 6.2642 6.4303 6.5087</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0097 0.2736 0.5088 0.0269 0.2240 0.2337 1.0896 0.4214 3.0316 0.1883 2.0883 0.0992 1.7912 1.7370 2.8950 0.3583 2.9727 1.5814 0.4451 6.2076 9.5496 1.7416 0.2599 0.2612 2.4117 8.7534 1.2556 1.1115 9.1370 1.6218 0.5142 10.3283 31.6765 8.9826 11.7787 18.4890 25.7406 10.4494 6.3980 6.9816 12.6658 1.6618 3.6877 16.6890 0.9676 17.5260 4.9467 6.7523 7.5001 2.4770 1.8162 0.6800 20.1811 37.5955 8.0243 10.0650 2.8889 20.4604 9.7076 16.0407 5.4870 7.4092 8.3571 7.0467 4.3227 4.2406 2.5941 10.5318 0.7773 10.3664 24.0223 8.1622 4.4537 12.3518 9.9631 14.2628 4.5375 22.2452 1.8119 15.6820 78.6122 10.7999 4.8904 24.0383 33.8371 86.1077 194.7636 117.9251 20.8968 62.2913 25.0122 31.4003 47.0487 49.6157 40.5778 28.9813 34.4312 27.3109 39.8424 21.4594 49.0670 28.9124 15.4012 3.9667 6.2369</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a15"
                        x3="-1.760648"
                        y3="-1.925833"
                        z3="0.105495"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95916"
                        y3="-0.030705"
                        z3="-0.740853"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.945249"
                        y3="-1.403695"
                        z3="-0.453308"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.898135"
                        y3="0.316906"
                        z3="2.307832"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.704892"
                        y3="-1.263063"
                        z3="1.356961"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.687229"
                        y3="2.574291"
                        z3="-0.912702"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.552799"
                        y3="1.521575"
                        z3="-1.787184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.48332"
                        y3="-2.003686"
                        z3="2.02797"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.794613"
                        y3="-2.730064"
                        z3="0.434686"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.559589"
                        y3="0.441777"
                        z3="-2.334914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.412288"
                        y3="0.996964"
                        z3="-0.878363"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.833693"
                        y3="3.231992"
                        z3="1.256958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.629307"
                        y3="3.140483"
                        z3="0.260838"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.625471"
                        y3="2.402048"
                        z3="1.887334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.402512"
                        y3="0.749874"
                        z3="2.394451"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.246206"
                        y3="1.830586"
                        z3="0.986281"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.385794"
                        y3="2.205727"
                        z3="2.501111"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.18486"
                        y3="-1.620309"
                        z3="-0.733162"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.180369"
                        y3="-1.834444"
                        z3="-2.210652"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.824022"
                        y3="-2.792656"
                        z3="-0.748386"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.962112"
                        y3="1.87171"
                        z3="-0.735229"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.70384"
                        y3="-2.999372"
                        z3="0.322914"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.816055"
                        y3="-2.028902"
                        z3="-0.669201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.1656031999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20FN/c1-10-14-8-11-4-5-12(16)9-13(11)15(10,2)6-7-17(14)3/h4-5,9-10,14H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,13,15,17,6,9,8,14,4,10,16,7,5,3,1,2/CRV:4.3,5.3,9.3,11.3,12.3,13.3/rA:37FNCCCCC3CCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s7s8;s3;s4;s2;s7;s10;s1s14;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
