<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="5.5197" y3="0.2897" z3="0.0327"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.6246"
                        y3="-0.3267"
                        z3="-0.0148"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6233"
                        y3="-0.4072"
                        z3="0.0100"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6594"
                        y3="0.4261"
                        z3="-0.0045"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8665"
                        y3="0.4850"
                        z3="0.0076"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9018"
                        y3="-0.4655"
                        z3="-0.0358"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1492"
                        y3="-0.3513"
                        z3="0.0516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1823"
                        y3="0.3658"
                        z3="-0.0163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4209"
                        y3="0.4955"
                        z3="-0.0201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.4214"
                        y3="-0.5113"
                        z3="-0.0105"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6437"
                        y3="-1.0666"
                        z3="-0.8663"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6328"
                        y3="-1.0498"
                        z3="0.8988"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6884"
                        y3="1.0683"
                        z3="0.8842"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6606"
                        y3="1.0861"
                        z3="-0.8805"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8672"
                        y3="1.1105"
                        z3="-0.8931"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8420"
                        y3="1.1602"
                        z3="0.8714"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8834"
                        y3="-1.0927"
                        z3="-0.9352"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8899"
                        y3="-1.1401"
                        z3="0.8290"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.1586"
                        y3="-0.9487"
                        z3="0.9723"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1411"
                        y3="-1.0610"
                        z3="-0.7859"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2175"
                        y3="1.0328"
                        z3="-0.8859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2014"
                        y3="1.0148"
                        z3="0.8675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.4584"
                        y3="1.1859"
                        z3="0.8295"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4144"
                        y3="1.1042"
                        z3="-0.9308"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4481"
                        y3="-1.1651"
                        z3="0.8660"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4854"
                        y3="-1.1236"
                        z3="-0.9147"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6382"
                        y3="-0.9052"
                        z3="0.8245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5968"
                        y3="-0.9766"
                        z3="-0.7999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 18 F 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">129.0907032</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/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27850.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=000011628.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000011628</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">19 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">18.9984033 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">10 9 27 28 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.36 1.4577 1.0194 1.0196 1.5297 1.5302 1.0969 1.0968 1.5295 1.0968 1.0968 1.5319 1.0966 1.0967 1.5268 1.0966 1.0969 1.5295 1.0976 1.0978 1.5181 1.0965 1.0967 1.0954 1.0954 1.0938 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 27 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 2 2 2 7 7 23 1 1 1 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">27 28 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.5165 109.5248 105.8193 111.3228 109.6035 109.5182 109.5207 109.6233 107.159 111.3318 109.478 109.6512 109.658 109.4837 107.1439 111.2187 109.535 109.8522 109.5396 109.4028 107.2046 111.3209 109.6663 109.4853 109.6299 109.5053 107.1389 113.1163 109.1724 108.956 109.484 109.1649 106.7469 111.7165 110.3646 110.311 109.1639 108.9424 106.1757 111.9696 108.9298 108.7443 109.9409 109.9795 107.1453 108.601 107.8705 107.9792 111.6122 111.5918 109.0485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 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 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 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">9 9 9 9 9 9 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">7 23 24 7 23 24 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 1 25 26 1 25 26 1 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">57.7328 -64.0793 179.4663 -57.8971 -179.7091 63.8364 -178.6448 59.9428 -57.3348 -57.3263 -178.7387 63.9838 59.9653 -61.4471 -178.7247 -178.8175 59.9542 -57.5482 59.8156 -61.4127 -178.915 -57.4889 -178.7172 63.7804 -178.6313 59.8717 -57.4128 -57.3238 -178.8208 63.8946 59.961 -61.536 -178.8205 -177.1089 60.7247 -55.5057 -55.8833 -178.0497 65.7199 61.3592 -60.8072 -177.0377 178.5113 -59.8375 57.1791 -59.9706 61.6807 178.6973 57.3045 178.9557 -64.0277 178.3693 -60.4004 57.3476 -59.6387 61.5916 179.3396 56.8836 178.1139 -64.1381 -178.8536 -60.0638 62.2348 58.8045 177.5944 -60.107 -56.732 62.0578 -175.6436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 4656 NPrTT= 22842 LenC2= 4149 LenP2D= 13954.</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= 136 RedAO= T EigKep= 1.36D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 6 out of a maximum of 157</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="78">0.00338 0.00366 0.00370 0.00374 0.00376 0.00411 0.00520 0.00927 0.01708 0.03444 0.03477 0.03482 0.03486 0.03540 0.03711 0.03853 0.04602 0.04810 0.04821 0.04824 0.04846 0.04931 0.05325 0.05676 0.05821 0.08295 0.08381 0.08434 0.08436 0.08469 0.08547 0.09799 0.12109 0.12226 0.12262 0.12278 0.12281 0.12310 0.13229 0.15374 0.15972 0.16001 0.16007 0.20743 0.21690 0.21907 0.21908 0.21954 0.22051 0.22246 0.24401 0.28328 0.29071 0.29410 0.29435 0.29598 0.30155 0.31080 0.32468 0.33939 0.33957 0.33970 0.34032 0.34034 0.34036 0.34039 0.34050 0.34058 0.34062 0.34064 0.34171 0.34196 0.34371 0.34488 0.36812 0.43180 0.44418 0.44893</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.90987018D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073169 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000208 0.00000199</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">2.77756 2.79280 1.93801 1.93800 2.91989 2.92048 2.09779 2.09779 2.92034 2.09710 2.09713 2.92122 2.09829 2.09826 2.92551 2.09775 2.09775 2.93496 2.09858 2.09860 2.88357 2.09177 2.09174 2.09334 2.09335 2.09081 2.09081 1.98615 1.98620 1.94259 1.97522 1.90834 1.90832 1.90681 1.90689 1.85436 1.97499 1.90823 1.90829 1.90692 1.90694 1.85461 1.97922 1.90658 1.90659 1.90737 1.90720 1.85261 1.96702 1.90529 1.90533 1.91346 1.91362 1.85577 1.97434 1.91289 1.91285 1.90137 1.90143 1.85725 1.95071 1.91774 1.91790 1.90348 1.90360 1.86849 2.02304 1.88396 1.88414 1.90606 1.90609 1.85310 1.91208 1.85848 1.85844 1.95487 1.95471 1.92021 1.12578 -1.01760 -3.01383 -1.12460 3.01520 1.01897 3.14080 1.01111 -1.01262 -1.01259 3.14090 1.11717 1.01092 -1.11876 3.14068 3.14124 1.00928 -1.01019 1.01060 -1.12136 -3.14083 -1.01127 3.13996 1.12049 3.14038 1.00982 -1.01202 -1.01238 3.14024 1.11840 1.00987 -1.12070 3.14065 3.14150 1.01601 -1.01614 -1.01017 -3.13566 1.11538 1.01008 -1.11541 3.13563 -3.14151 -1.02584 1.02575 -1.01556 1.10011 -3.13149 1.01557 3.13125 -1.10036 -3.14064 -1.00892 1.01057 -1.00869 1.12303 -3.14067 1.01061 -3.14086 -1.12137 3.13990 -1.08511 1.08188 1.01599 3.07415 -1.04204 -1.01909 1.03908 -3.07711</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00034 -0.00011 -0.00004 -0.00004 0.00005 0.00004 0.00002 0.00002 0.00005 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00009 0.00003 0.00002 0.00010 0.00004 0.00004 0.00004 0.00004 0.00006 0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">-0.00059 -0.00068 -0.00006 -0.00006 0.00020 0.00016 -0.00006 -0.00007 0.00007 -0.00006 -0.00006 0.00022 -0.00004 -0.00007 0.00012 -0.00006 -0.00005 0.00031 -0.00001 0.00002 0.00011 0.00008 0.00008 0.00001 0.00002 0.00008 0.00009 0.00081 0.00073 0.00019 -0.00005 0.00002 -0.00014 -0.00005 0.00000 0.00022 -0.00005 -0.00006 -0.00003 -0.00005 -0.00001 0.00023 -0.00018 0.00002 -0.00005 0.00001 -0.00002 0.00024 -0.00017 -0.00001 0.00001 0.00001 0.00000 0.00019 0.00036 -0.00012 -0.00003 -0.00019 -0.00016 0.00013 0.00058 0.00007 0.00003 -0.00028 -0.00022 -0.00021 0.00002 0.00028 0.00039 -0.00026 -0.00034 -0.00009 0.00003 0.00037 0.00040 -0.00020 -0.00025 -0.00028 0.00072 0.00082 0.00059 -0.00103 -0.00092 -0.00116 0.00021 0.00035 0.00013 0.00013 0.00028 0.00006 0.00033 0.00048 0.00026 0.00030 0.00039 0.00012 0.00034 0.00043 0.00016 0.00010 0.00019 -0.00008 0.00066 0.00078 0.00055 0.00051 0.00063 0.00040 0.00075 0.00086 0.00064 0.00083 0.00091 0.00084 0.00075 0.00083 0.00076 0.00103 0.00111 0.00104 -0.00037 -0.00030 -0.00050 -0.00050 -0.00043 -0.00063 -0.00026 -0.00019 -0.00039 -0.00076 -0.00057 -0.00101 -0.00080 -0.00062 -0.00106 -0.00084 -0.00066 -0.00110 -0.00016 0.00019 -0.00051 -0.00043 -0.00008 -0.00078 0.00011 0.00046 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">-0.00043 -0.00020 -0.00021 -0.00019 0.00002 0.00002 0.00004 0.00008 0.00014 0.00007 0.00005 -0.00021 0.00003 0.00007 -0.00034 0.00006 0.00007 0.00020 0.00006 0.00000 0.00027 0.00002 0.00002 0.00008 0.00008 0.00007 0.00006 0.00039 0.00051 0.00074 0.00008 -0.00008 0.00011 0.00001 -0.00007 -0.00006 0.00007 -0.00002 -0.00003 0.00007 -0.00001 -0.00009 0.00000 -0.00001 0.00003 0.00001 0.00006 -0.00009 0.00005 0.00007 0.00003 -0.00006 0.00001 -0.00011 -0.00022 0.00006 0.00006 0.00012 0.00000 -0.00001 -0.00019 -0.00012 -0.00010 0.00017 0.00018 0.00007 0.00017 0.00007 -0.00010 -0.00005 -0.00001 -0.00011 0.00012 0.00000 -0.00001 0.00002 0.00005 -0.00019 0.00094 0.00083 0.00098 -0.00094 -0.00105 -0.00090 0.00023 0.00010 0.00024 0.00023 0.00010 0.00025 0.00018 0.00006 0.00020 0.00021 0.00021 0.00031 0.00026 0.00026 0.00035 0.00036 0.00036 0.00045 -0.00022 -0.00022 -0.00015 -0.00015 -0.00015 -0.00007 -0.00022 -0.00023 -0.00015 -0.00022 -0.00027 -0.00033 -0.00024 -0.00028 -0.00034 -0.00031 -0.00035 -0.00041 -0.00015 -0.00014 -0.00019 -0.00007 -0.00006 -0.00011 -0.00023 -0.00022 -0.00027 0.00042 0.00059 0.00042 0.00043 0.00060 0.00044 0.00048 0.00066 0.00049 -0.00011 -0.00001 -0.00021 0.00005 0.00015 -0.00005 -0.00023 -0.00013 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">-0.00103 -0.00088 -0.00027 -0.00025 0.00022 0.00017 -0.00001 0.00001 0.00021 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00022 0.00000 0.00002 0.00051 0.00005 0.00002 0.00037 0.00010 0.00010 0.00010 0.00010 0.00015 0.00015 0.00121 0.00125 0.00094 0.00003 -0.00006 -0.00003 -0.00004 -0.00007 0.00017 0.00003 -0.00008 -0.00007 0.00002 -0.00002 0.00014 -0.00018 0.00001 -0.00001 0.00002 0.00004 0.00015 -0.00012 0.00006 0.00003 -0.00006 0.00001 0.00008 0.00013 -0.00006 0.00003 -0.00007 -0.00016 0.00012 0.00039 -0.00005 -0.00007 -0.00012 -0.00003 -0.00014 0.00020 0.00035 0.00029 -0.00031 -0.00035 -0.00020 0.00015 0.00037 0.00039 -0.00018 -0.00020 -0.00047 0.00166 0.00165 0.00157 -0.00196 -0.00197 -0.00206 0.00043 0.00045 0.00037 0.00036 0.00038 0.00030 0.00052 0.00053 0.00046 0.00051 0.00061 0.00043 0.00059 0.00069 0.00051 0.00045 0.00055 0.00037 0.00044 0.00055 0.00040 0.00037 0.00048 0.00033 0.00053 0.00063 0.00049 0.00061 0.00065 0.00052 0.00051 0.00055 0.00042 0.00072 0.00076 0.00063 -0.00052 -0.00045 -0.00069 -0.00056 -0.00049 -0.00073 -0.00049 -0.00042 -0.00066 -0.00034 0.00002 -0.00059 -0.00037 -0.00001 -0.00062 -0.00036 0.00000 -0.00060 -0.00027 0.00018 -0.00073 -0.00038 0.00007 -0.00084 -0.00013 0.00032 -0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">2.77653 2.79192 1.93774 1.93774 2.92011 2.92065 2.09778 2.09779 2.92055 2.09710 2.09712 2.92123 2.09828 2.09827 2.92529 2.09775 2.09777 2.93547 2.09863 2.09863 2.88394 2.09187 2.09184 2.09343 2.09345 2.09096 2.09096 1.98736 1.98745 1.94353 1.97525 1.90828 1.90829 1.90677 1.90683 1.85453 1.97502 1.90815 1.90822 1.90693 1.90692 1.85474 1.97904 1.90659 1.90658 1.90739 1.90724 1.85276 1.96691 1.90535 1.90536 1.91340 1.91363 1.85585 1.97447 1.91284 1.91288 1.90129 1.90127 1.85737 1.95110 1.91769 1.91783 1.90336 1.90356 1.86835 2.02324 1.88431 1.88443 1.90575 1.90574 1.85289 1.91223 1.85886 1.85883 1.95469 1.95452 1.91975 1.12744 -1.01595 -3.01226 -1.12656 3.01323 1.01692 3.14123 1.01157 -1.01225 -1.01223 3.14128 1.11747 1.01144 -1.11823 3.14114 -3.14143 1.00989 -1.00976 1.01119 -1.12068 -3.14033 -1.01082 3.14050 1.12085 3.14082 1.01037 -1.01162 -1.01201 3.14072 1.11873 1.01039 -1.12006 3.14114 -3.14108 1.01666 -1.01563 -1.00966 -3.13511 1.11580 1.01081 -1.11464 3.13626 3.14116 -1.02628 1.02506 -1.01613 1.09962 -3.13223 1.01508 3.13083 -1.10102 -3.14098 -1.00890 1.00998 -1.00906 1.12301 -3.14129 1.01025 -3.14086 -1.12197 3.13963 -1.08493 1.08115 1.01561 3.07423 -1.04287 -1.01921 1.03940 -3.07769</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000342 0.000036 0.003434 0.000731</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">-5.387223e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">10 9 27 28 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4698 1.4779 1.0255 1.0255 1.5451 1.5455 1.1101 1.1101 1.5454 1.1097 1.1098 1.5458 1.1104 1.1104 1.5481 1.1101 1.1101 1.5531 1.1105 1.1105 1.5259 1.1069 1.1069 1.1077 1.1078 1.1064 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 27 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 2 2 2 7 7 23 1 1 1 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">27 28 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">113.798 113.801 111.3021 113.1718 109.3398 109.3385 109.2522 109.2569 106.2469 113.1587 109.3335 109.3368 109.2582 109.2595 106.2612 113.4011 109.2388 109.2396 109.2843 109.2747 106.1465 112.7021 109.1652 109.1672 109.6333 109.6421 106.3278 113.1211 109.6006 109.5982 108.9402 108.9441 106.4125 111.7675 109.8785 109.8874 109.0611 109.068 107.0565 115.9116 107.943 107.9532 109.2092 109.2111 106.1745 109.5543 106.4832 106.4808 112.0057 111.9968 110.0202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 2 2 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 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 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 9 9 9 9 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">7 23 24 7 23 24 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 1 25 26 1 25 26 1 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">64.5026 -58.3044 -172.6799 -64.4347 172.7583 58.3828 179.9547 57.9325 -58.019 -58.0173 179.9605 64.009 57.9216 -64.1005 179.9479 -180.0202 57.8275 -57.8796 57.9029 -64.2494 -179.9565 -57.9415 179.9062 64.1991 179.9305 57.8584 -57.9845 -58.0052 179.9227 64.0798 57.861 -64.2111 179.946 -180.0054 58.213 -58.2206 -57.8785 -179.66 63.9063 57.8735 -63.9081 179.6583 180.0049 -58.7761 58.7709 -58.1874 63.0317 -179.4213 58.1881 179.4072 -63.0458 -179.9452 -57.8069 57.9015 -57.7937 64.3446 -179.947 57.9036 -179.9581 -64.2498 179.9031 -62.1724 61.9872 58.2117 176.1361 -59.7042 -58.3895 59.5349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="5.5197" y3="0.2897" z3="0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.6246"
                                 y3="-0.3267"
                                 z3="-0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.6233"
                                 y3="-0.4072"
                                 z3="0.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6594"
                                 y3="0.4261"
                                 z3="-0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8665"
                                 y3="0.4850"
                                 z3="0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9018"
                                 y3="-0.4655"
                                 z3="-0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1492"
                                 y3="-0.3513"
                                 z3="0.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1823"
                                 y3="0.3658"
                                 z3="-0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.4209"
                                 y3="0.4955"
                                 z3="-0.0201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4214"
                                 y3="-0.5113"
                                 z3="-0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.6437"
                                 y3="-1.0666"
                                 z3="-0.8663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.6328"
                                 y3="-1.0498"
                                 z3="0.8988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.6884"
                                 y3="1.0683"
                                 z3="0.8842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6606"
                                 y3="1.0861"
                                 z3="-0.8805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.8672"
                                 y3="1.1105"
                                 z3="-0.8931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.8420"
                                 y3="1.1602"
                                 z3="0.8714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8834"
                                 y3="-1.0927"
                                 z3="-0.9352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8899"
                                 y3="-1.1401"
                                 z3="0.8290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.1586"
                                 y3="-0.9487"
                                 z3="0.9723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1411"
                                 y3="-1.0610"
                                 z3="-0.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.2175"
                                 y3="1.0328"
                                 z3="-0.8859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.2014"
                                 y3="1.0148"
                                 z3="0.8675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.4584"
                                 y3="1.1859"
                                 z3="0.8295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4144"
                                 y3="1.1042"
                                 z3="-0.9308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4481"
                                 y3="-1.1651"
                                 z3="0.8660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.4854"
                                 y3="-1.1236"
                                 z3="-0.9147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.6382"
                                 y3="-0.9052"
                                 z3="0.8245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.5968"
                                 y3="-0.9766"
                                 z3="-0.7999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">129.0907032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.9140553 0.2478666 0.2444231</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13090 0.86145 1.01712 0.91426 1.22579 1.30687 1.41994 0.38685 0.44439 0.49135 1.15940 0.83099 0.84974 0.75225 1.10832 1.00707 0.94725 0.44118 0.27019 0.12260 1.17427 0.81420 0.72514 0.60339 0.86891 0.88337 0.92136 0.04664 0.14119 0.21362 1.17426 0.81420 0.72564 0.60196 0.86703 0.88358 0.92365 0.04216 0.13584 0.21844 1.17426 0.81422 0.72455 0.60357 0.86787 0.88540 0.92242 0.04047 0.13792 0.21574 1.17425 0.81423 0.72403 0.60566 0.86681 0.88732 0.92418 0.05524 0.14506 0.19926 1.17429 0.81415 0.72818 0.59215 0.87396 0.88103 0.91514 0.07277 0.16601 0.17366 1.17423 0.81421 0.72775 0.59741 0.86870 0.88826 0.93440 0.04946 0.13564 0.23021 1.17429 0.81426 0.73136 0.60477 0.81543 0.87792 0.95515 0.07680 0.10230 0.30005 1.17438 0.81412 0.76154 0.55783 0.74684 0.85331 0.98792 0.04443 0.09255 0.18878 0.51928 0.27992 0.51930 0.27955 0.51897 0.27664 0.51903 0.27643 0.51887 0.28103 0.51895 0.27869 0.51895 0.27828 0.51886 0.28146 0.51891 0.28689 0.51886 0.29032 0.51679 0.26422 0.51656 0.26502 0.52060 0.26406 0.52056 0.26496 0.52323 0.29228 0.52321 0.29175 0.51202 0.23921 0.51193 0.23953</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4552 -2.0136 0.0233</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0645</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.8793 -62.0140 -60.2134</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4150 -0.9625 0.0586</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.8438 12.0216 13.8222 1.4150 -0.9625 0.0586</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.1551 2.4192 0.1219 3.8547 -68.2224 2.3329 3.8127 -0.1317 -0.0266 -0.4609</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6966.2029 -211.6546 -115.6260 118.6655 -36.9012 12.5042 0.6117 0.7105 -0.0170 -793.2802 -768.3488 -46.4639 1.2265 1.1302 5.6509</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="5.711436"
                                 y3="0.368048"
                                 z3="-0.022972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.75856"
                                 y3="-0.264197"
                                 z3="0.012121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.609309"
                                 y3="-0.43495"
                                 z3="0.002767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.688932"
                                 y3="0.402838"
                                 z3="-0.009183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.890687"
                                 y3="0.429022"
                                 z3="-0.004067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.970052"
                                 y3="-0.461374"
                                 z3="-0.001222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.192862"
                                 y3="-0.403947"
                                 z3="0.007337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.264055"
                                 y3="0.388342"
                                 z3="-0.015036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.476335"
                                 y3="0.470592"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.514957"
                                 y3="-0.485504"
                                 z3="-0.007002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.61883"
                                 y3="-1.110784"
                                 z3="-0.87785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.615046"
                                 y3="-1.091275"
                                 z3="0.898048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.69801"
                                 y3="1.078917"
                                 z3="0.870791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.695074"
                                 y3="1.058262"
                                 z3="-0.90469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.883825"
                                 y3="1.086583"
                                 z3="-0.898762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.880572"
                                 y3="1.10547"
                                 z3="0.876386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.958714"
                                 y3="-1.137963"
                                 z3="-0.881212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.962804"
                                 y3="-1.115601"
                                 z3="0.895561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.208015"
                                 y3="-1.059349"
                                 z3="0.903707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.211412"
                                 y3="-1.078314"
                                 z3="-0.874803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.280352"
                                 y3="1.034652"
                                 z3="-0.913522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.284632"
                                 y3="1.057358"
                                 z3="0.866567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.461974"
                                 y3="1.145772"
                                 z3="0.878612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.466282"
                                 y3="1.125726"
                                 z3="-0.892675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.582741"
                                 y3="-1.103988"
                                 z3="0.907891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.576582"
                                 y3="-1.129191"
                                 z3="-0.904783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.914635"
                                 y3="-0.810699"
                                 z3="0.865776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.918396"
                                 y3="-0.830947"
                                 z3="-0.827515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">129.0907032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 11.487461 0.000000 6.371600 5.152089 0.000000 5.022643 6.481939 1.545141 0.000000 7.602390 3.929536 1.545452 2.579757 0.000000 3.832279 7.731138 2.579500 1.545379 3.962085 0.000000 8.937752 2.569505 2.583743 3.964782 1.545842 5.163241 0.000000 2.447478 9.046221 3.959934 2.575170 5.154914 1.548112 6.505382 0.000000 10.188313 1.477887 3.971637 5.165720 2.585986 6.513407 1.553115 7.740842 0.000000 1.469819 10.275917 5.124525 3.927801 6.470598 2.545025 7.708263 1.525919 9.041985 0.000000 6.556678 5.284465 1.110103 2.180797 2.179935 2.809364 2.812261 4.250720 4.260592 5.244532 0.000000 6.557612 5.284378 1.110100 2.180780 2.179994 2.808593 2.812635 4.250931 4.260812 5.244330 1.776008 0.000000 5.141846 6.650456 2.180446 1.109739 2.808753 2.179678 4.252449 2.801101 5.282165 4.217465 3.096225 2.536650 0.000000 5.139816 6.651228 2.180499 1.109753 2.809488 2.179706 4.252751 2.799989 5.282826 4.216700 2.536104 3.096254 1.775604 0.000000 7.679277 4.203318 2.179956 2.806766 1.110365 4.249014 2.180887 5.269647 2.812343 6.649143 2.535562 3.095382 3.130056 2.579062 0.000000 7.680574 4.202586 2.179957 2.807183 1.110353 4.248824 2.180755 5.270303 2.812149 6.649388 3.095339 2.535293 2.578725 3.131839 1.775251 0.000000 4.133710 7.817789 2.805422 2.178726 4.247671 1.110083 5.278924 2.187186 6.691395 2.779266 2.577690 3.129247 3.094099 2.533918 4.440048 4.781450 0.000000 4.134870 7.818236 2.806445 2.178754 4.247892 1.110084 5.279800 2.187300 6.691756 2.779410 3.132067 2.577967 2.533027 3.094143 4.781816 4.439039 1.776919 0.000000 9.080353 2.816464 2.820433 4.261169 2.185099 5.290450 1.110523 6.695341 2.182907 7.797627 3.143322 2.593172 4.453123 4.794652 3.099580 2.539546 5.466920 5.171132 0.000000 9.079361 2.817335 2.820459 4.260962 2.185076 5.290684 1.110534 6.694920 2.182966 7.797518 2.592787 3.143928 4.794198 4.452694 2.539653 3.099469 5.170475 5.468830 1.778615 0.000000 2.673501 9.178548 4.257791 2.816465 5.285219 2.187983 6.694777 1.106914 7.830699 2.157986 4.450595 4.793274 3.139143 2.585401 5.164460 5.462959 2.543231 3.103595 7.055925 6.827088 0.000000 2.675033 9.179101 4.258628 2.816557 5.285522 2.188087 6.695642 1.106901 7.831151 2.158065 4.793835 4.452539 2.586715 3.137382 5.461703 5.165438 3.103582 2.543584 6.829078 7.056349 1.780240 0.000000 10.242850 2.102369 4.255445 5.279390 2.811471 6.687899 2.184352 7.814335 1.107747 9.166824 4.790298 4.450125 5.160423 5.457378 3.131998 2.581718 7.038300 6.811158 2.536849 3.095953 7.947811 7.747120 0.000000 10.242871 2.102504 4.256027 5.280091 2.812243 6.688795 2.184381 7.814864 1.107752 9.167504 4.450291 4.791012 5.457282 5.161811 2.582761 3.133031 6.812122 7.039495 3.095929 2.536298 7.747198 7.948351 1.771405 0.000000 2.075415 10.413940 5.312650 4.274728 6.714689 2.839997 7.858820 2.194943 9.239560 1.106411 5.499569 5.197812 4.456185 4.803616 7.062512 6.830601 3.176092 2.619991 7.790886 7.995467 3.096376 2.521549 9.320362 9.492022 0.000000 2.075381 10.411728 5.310281 4.273527 6.713038 2.838379 7.856348 2.194831 9.237651 1.106409 5.195515 5.495875 4.803303 4.455452 6.829828 7.061240 2.617988 3.173839 7.992213 7.788218 2.522401 3.096419 9.489544 9.319774 1.812860 0.000000 11.719422 1.025549 5.388178 6.770918 4.299500 7.939900 2.882779 9.298488 2.111650 10.471098 5.583532 5.307109 6.877337 7.093365 4.791733 4.466037 8.071475 7.883395 2.718282 3.226243 9.545628 9.387021 2.436836 2.989919 10.501557 10.644339 0.000000 11.719123 1.025544 5.388189 6.771165 4.299770 7.940211 2.882333 9.298612 2.111682 10.471266 5.307187 5.583086 7.092859 6.878448 4.467634 4.791347 7.883274 8.072381 3.224199 2.718673 9.386417 9.546273 2.989891 2.437508 10.647068 10.499499 1.693416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.9508832 0.2358378 0.2327960</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= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 4656 NPrTT= 22842 LenC2= 4101 LenP2D= 13789.</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= 136 RedAO= T EigKep= 1.47D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28.</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">-469.345832163488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.434100024335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088267860847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.613710857158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179610832824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.613890039058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179181900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.615922728364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002032689305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.615937371174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014642810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.615938672858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001301684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.616209387823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270714965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.616209456054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.616209464093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.616209474200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.616209474528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.616209474532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-469.616209475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.679134129754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.138417870648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.799483775819e+02</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=44760192.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75998 IEndB=       75998 NGot=  4160749568 MDV=  4117274985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4117274985 LenY=  4117256048</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=   9316 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">-1.79082475e-01 -7.92208628e-01 9.15505606e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">9 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063654979 0.041330689 0.002149998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013525817 -0.003969360 0.000178323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304439 0.011325867 0.000049730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123138 -0.010493383 -0.000457966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002290891 -0.010166905 0.000663683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531225 0.008311310 0.000650464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006423551 0.009678622 -0.001167090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484173 -0.005456100 -0.000085659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006153863 0.000161590 0.000381886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044452701 -0.025288279 -0.001816966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270016 -0.005206130 -0.005803328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000170323 -0.005185347 0.005926569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000434106 0.004975446 0.005743344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075785 0.005209692 -0.005674971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138428 0.005309176 -0.006079289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739567 0.005622301 0.005641254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000817550 -0.005310359 -0.006053393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665646 -0.005614170 0.005811790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008790 -0.004727055 0.006644943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859869 -0.005461051 -0.006092134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000521738 0.003416160 -0.006350591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285954 0.003125757 0.006465403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552554 0.005386058 0.005010747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081962 0.004857832 -0.005539945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080033 -0.007525479 0.007622328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002498897 -0.007189878 -0.007989770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005159749 -0.003120361 0.011336702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004480157 -0.003996643 -0.011166061</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063654979</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011247409</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">-469.629665567411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629677648337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012080926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629677143809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000504528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629678433003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001289194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629678438953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629678440826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629678440837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629678440843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-469.629678441</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">4.671306483239e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.116548398314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.695957833296e+02</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=44760192.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75998 IEndB=       75998 NGot=  4160749568 MDV=  4117274985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4117274985 LenY=  4117256048</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-24.232269 -13.966741 -9.965355 -9.914319 -9.901896 -9.900286 -9.894880 -9.892602 -9.891411 -9.887416 -1.048594 -0.792301 -0.738155 -0.711412 -0.670668 -0.621186 -0.572096 -0.538061 -0.522297 -0.516987 -0.448400 -0.443430 -0.419616 -0.414202 -0.394330 -0.390409 -0.389421 -0.360692 -0.355724 -0.349346 -0.327446 -0.322166 -0.301391 -0.297600 -0.293853 -0.285848 -0.283769 -0.278034 -0.271980 -0.264879 -0.168959 0.034974 0.064386 0.079099 0.084198 0.089908 0.102787 0.120865 0.126505 0.126614 0.138381 0.152448 0.157728 0.163353 0.165768 0.168131 0.172462 0.183545 0.188771 0.191219 0.203355 0.203371 0.209063 0.220656 0.230117 0.235522 0.247214 0.254036 0.262435 0.283538 0.297537 0.301771 0.305765 0.309861 0.311256 0.324757 0.345434 0.358598 0.363775 0.371037 0.404671 0.404835 0.423928 0.443523 0.474271 0.474714 0.475693 0.481181 0.504641 0.520755 0.533841 0.560229 0.598976 0.684881 0.735700 0.753637 0.826001 0.856599 0.897868 0.928379 0.946986 0.955662 0.957769 0.966277 0.975027 0.981840 0.982457 0.998340 1.007675 1.019186 1.044448 1.099127 1.107009 1.127036 1.130388 1.151234 1.157822 1.162248 1.166618 1.197747 1.262291 1.276406 1.344777 1.445487 1.541759 1.869670 22.452691 22.520140 22.565199 22.600911 22.632203 22.656687 22.675709 22.684061 31.473809 52.964537</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">37.169830 22.050056 15.960042 15.960033 15.958453 15.956999 15.958174 15.958186 15.958251 15.957706 3.672920 1.761153 1.357780 1.421290 1.504045 1.582274 1.606960 1.430609 1.265468 1.210325 1.030481 0.982756 0.988288 2.185312 1.415840 1.081855 1.334609 1.273590 1.172634 1.594267 1.276806 1.252495 1.247088 1.218833 1.966353 1.181618 1.064343 1.031807 2.508444 2.369270 1.688077 2.242633 1.126774 0.914125 1.038628 1.070500 1.159546 1.219900 1.185817 1.076172 1.232364 0.982365 1.077527 1.272416 1.318261 1.493128 1.228607 1.192508 1.098474 1.084599 1.345042 1.311386 1.208158 1.444044 1.623794 1.666195 1.436063 1.422338 1.563775 1.025896 1.056829 1.030535 1.712559 1.240046 1.667636 1.700119 1.321559 1.763654 1.710052 1.798758 2.230336 1.397738 2.213648 2.288805 2.137807 1.256626 2.481870 2.601031 2.469769 2.405311 1.142522 2.144646 2.046476 1.908772 1.933867 2.283842 3.015162 3.069333 3.193249 3.144696 3.286869 2.531156 3.179738 3.127329 3.216762 3.158356 2.503003 3.178148 3.083031 3.201068 2.494596 2.612207 2.554664 2.852313 2.537809 2.548518 2.571776 2.546164 2.593404 2.694040 2.913131 2.884680 2.994331 2.926790 2.870893 6.102247 57.411985 57.410382 57.410626 57.405455 57.395343 57.383164 57.378030 57.370927 80.073493 135.444221</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.671306483239D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT553.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T02:42:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">F N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.198913 -0.488995 -0.392086 -0.386772 -0.386431 -0.396055 -0.391336 -0.420264 -0.452325 -0.221696 0.200802 0.201151 0.204394 0.204543 0.200105 0.202352 0.202768 0.199675 0.194200 0.190817 0.218990 0.218411 0.215344 0.214479 0.184485 0.185037 0.248777 0.248543</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="36">-9.90029 -9.89488 -9.89260 -9.89141 -9.88742 -1.04859 -0.79230 -0.73815 -0.71141 -0.67067 -0.62119 -0.57210 -0.53806 -0.52230 -0.51699 -0.44840 -0.44343 -0.41962 -0.41420 -0.39433 -0.39041 -0.38942 -0.36069 -0.35572 -0.34935 -0.32745 -0.32217 -0.30139 -0.29760 -0.29385 -0.28585 -0.28377 -0.27803 -0.27198 -0.26488 -0.16896</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">0.03497 0.06439 0.07910 0.08420 0.08991 0.10279 0.12087 0.12651 0.12661 0.13838 0.15245 0.15773 0.16335 0.16577 0.16813 0.17246 0.18354 0.18877 0.19122 0.20335 0.20337 0.20906 0.22066 0.23012 0.23552 0.24721 0.25404 0.26243 0.28354 0.29754 0.30177 0.30576 0.30986 0.31126 0.32476 0.34543 0.35860 0.36377 0.37104 0.40467 0.40483 0.42393 0.44352 0.47427 0.47471 0.47569 0.48118 0.50464 0.52075 0.53384 0.56023 0.59898 0.68488 0.73570 0.75364 0.82600 0.85660 0.89787 0.92838 0.94699 0.95566 0.95777 0.96628 0.97503 0.98184 0.98246 0.99834 1.00768 1.01919 1.04445 1.09913 1.10701 1.12704 1.13039 1.15123 1.15782 1.16225 1.16662 1.19775 1.26229 1.27641 1.34478 1.44549 1.54176 1.86967 22.45269 22.52014 22.56520 22.60091 22.63220 22.65669 22.67571 22.68406 31.47381 52.96454</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-24.23227 -13.96674 -9.96535 -9.91432 -9.90190 -9.90029 -9.89488 -9.89260 -9.89141 -9.88742 -1.04859 -0.79230 -0.73815 -0.71141 -0.67067 -0.62119 -0.57210 -0.53806 -0.52230 -0.51699 -0.44840 -0.44343 -0.41962 -0.41420 -0.39433 -0.39041 -0.38942 -0.36069 -0.35572 -0.34935 -0.32745 -0.32217 -0.30139 -0.29760 -0.29385 -0.28585 -0.28377 -0.27803 -0.27198 -0.26488 -0.16896 0.03497 0.06439 0.07910 0.08420 0.08991 0.10279 0.12087 0.12651 0.12661 0.13838 0.15245 0.15773 0.16335 0.16577 0.16813 0.17246 0.18354 0.18877 0.19122 0.20335 0.20337 0.20906 0.22066 0.23012 0.23552 0.24721 0.25404 0.26243 0.28354 0.29754 0.30177 0.30576 0.30986 0.31126 0.32476 0.34543 0.35860 0.36377 0.37104 0.40467 0.40483 0.42393 0.44352 0.47427 0.47471 0.47569 0.48118 0.50464 0.52075 0.53384 0.56023 0.59898 0.68488 0.73570 0.75364 0.82600 0.85660 0.89787 0.92838 0.94699 0.95566 0.95777 0.96628 0.97503 0.98184 0.98246 0.99834 1.00768 1.01919 1.04445 1.09913 1.10701 1.12704 1.13039 1.15123 1.15782 1.16225 1.16662 1.19775 1.26229 1.27641 1.34478 1.44549 1.54176 1.86967 22.45269 22.52014 22.56520 22.60091 22.63220 22.65669 22.67571 22.68406 31.47381 52.96454</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="136">0.57960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14038 0.00006 0.01328 -0.01650 0.01999 0.02176 0.02080 -0.01243 0.00309 0.00301 0.00000 -0.00002 0.00003 -0.02767 -0.00616 0.00007 -0.00440 0.00005 -0.00002 0.00437 0.00022 0.00000 -0.00080 0.00000 0.00056 -0.00031 0.00000 0.00000 0.00000 -0.00070 -0.00034 0.04106 -0.00288 -0.00056 -0.00959 0.00306 0.00361 -0.00492 0.00051 -0.00374 -0.00003 -0.00701 0.00512 0.00001 -0.00275 0.00712 -0.00404 -0.00002 -0.00001 -0.00004 0.01136 0.00505 0.00076 -0.00555 0.00004 0.00001 0.00128 -0.00356 0.00451 0.00001 0.00001 -0.00001 0.00043 -0.00010 -0.00598 0.00290 -0.00001 0.00987 0.00697 0.00788 -0.01119 0.00078 0.00456 0.00023 0.00557 -0.00013 -0.01236 0.00517 0.00828 0.00213 -0.00001 0.01086 -0.00299 0.00001 -0.01212 0.01152 -0.00987 -0.01492 -0.01994 -0.01101 0.00328 -0.00001 0.00054 -0.00032 0.00005 -0.00171 -0.00001 -0.00757 -0.00004 -0.00968 0.00001 -0.00001 -0.00009 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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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.13100 0.86140 1.02003 0.93187 1.19507 1.29721 1.41597 0.41935 0.46949 0.50530 1.15932 0.83119 0.83603 0.74163 1.06047 1.06919 0.94372 0.40193 0.36581 0.13578 1.17431 0.81422 0.72369 0.61940 0.85798 0.87778 0.91544 0.04619 0.14330 0.20507 1.17431 0.81423 0.72429 0.61713 0.85584 0.87802 0.91802 0.04169 0.13807 0.20842 1.17430 0.81424 0.72347 0.61801 0.85812 0.87936 0.91567 0.03953 0.14125 0.20050 1.17430 0.81425 0.72270 0.62389 0.85344 0.88058 0.91845 0.05746 0.14726 0.18980 1.17434 0.81418 0.72672 0.60645 0.86040 0.87567 0.90977 0.06041 0.15673 0.18148 1.17427 0.81424 0.72706 0.60787 0.85405 0.88457 0.93355 0.04217 0.13102 0.22958 1.17436 0.81429 0.72981 0.61659 0.79852 0.86964 0.94749 0.07010 0.11778 0.27621 1.17454 0.81410 0.75998 0.60157 0.71716 0.82851 0.97706 0.04837 0.10394 0.18990 0.51361 0.29352 0.51361 0.29352 0.51345 0.28975 0.51345 0.28978 0.51324 0.29520 0.51325 0.29521 0.51328 0.29193 0.51328 0.29188 0.51324 0.30030 0.51324 0.30029 0.51162 0.27176 0.51165 0.27174 0.51561 0.27753 0.51561 0.27749 0.51573 0.29035 0.51573 0.29042 0.50384 0.23592 0.50384 0.23593</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">F N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.246700 -0.545065 -0.377383 -0.370014 -0.364459 -0.382124 -0.366146 -0.398379 -0.414790 -0.215132 0.192871 0.192861 0.196801 0.196777 0.191554 0.191535 0.194785 0.194840 0.186455 0.186467 0.216623 0.216614 0.206859 0.206906 0.193921 0.193852 0.260242 0.260226</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">-5.80377811e-01 -8.72730526e-01 1.36392894e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4752 -2.2183 0.0347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6642</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.8147 -62.7503 -60.1586</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2983 0.0987 0.0365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.2402 10.8242 13.4160 1.2983 0.0987 0.0365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.7777 2.7079 0.6524 5.9499 -84.0351 1.5933 1.2096 -0.4646 0.1630 0.1315</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7066.0421 -211.8904 -116.8587 157.6529 9.3675 -1.5702 0.8685 4.8840 0.2558 -850.5787 -794.4931 -46.2756 0.6629 1.8199 2.8589</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">-469.6296784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.528E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.038E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.021975,8.0475383,9.9744368,0.9652811,0.0734158,0.0271265</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H18F1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5803778 -0.8727305 0.0136393</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.71143553"
                        y3="0.36804813"
                        z3="-0.02297241">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000276372 -0.000201565 0.000004617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000167840 -0.000079734 -0.000001169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011852 -0.000021472 -0.000003845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007783 0.000024806 0.000001922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046397 0.000008463 0.000002894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000086516 0.000037752 -0.000003895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000113000 -0.000017518 -0.000009461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000136951 -0.000048065 0.000004201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000226283 -0.000056779 0.000008542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000419061 0.000288265 -0.000008548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004465 -0.000002713 -0.000020992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007258 -0.000013343 0.000019656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002958 0.000008566 0.000022616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004127 0.000010962 -0.000013843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001159 0.000012437 -0.000013018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006438 0.000011310 0.000020615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002623 -0.000010855 -0.000021635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002111 -0.000023867 0.000014631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001565 -0.000015292 0.000026299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008536 -0.000006570 -0.000022914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000217 0.000022739 -0.000026088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005332 0.000022140 0.000029947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014925 0.000026205 0.000025985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012457 0.000027980 -0.000024219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021812 -0.000062546 0.000028738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000021211 -0.000059248 -0.000030722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000027711 0.000057465 -0.000021916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000033257 0.000060476 0.000011602</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.7585595"
                        y3="-0.26419741"
                        z3="0.01212131"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.60930931"
                        y3="-0.43494978"
                        z3="0.00276681"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.68893206"
                        y3="0.40283811"
                        z3="-0.00918313"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.89068677"
                        y3="0.42902184"
                        z3="-0.00406746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.97005245"
                        y3="-0.46137372"
                        z3="-0.00122222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.19286182"
                        y3="-0.40394692"
                        z3="0.00733704"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.26405468"
                        y3="0.38834237"
                        z3="-0.01503587"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.47633481"
                        y3="0.47059173"
                        z3="0.00052921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.51495655"
                        y3="-0.48550448"
                        z3="-0.00700198"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.61883022"
                        y3="-1.11078434"
                        z3="-0.8778498"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.61504633"
                        y3="-1.09127483"
                        z3="0.8980475"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.69801042"
                        y3="1.0789171"
                        z3="0.87079118"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.69507405"
                        y3="1.05826178"
                        z3="-0.90469048"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.88382542"
                        y3="1.08658286"
                        z3="-0.89876155"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.88057199"
                        y3="1.10547003"
                        z3="0.87638642"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9587144"
                        y3="-1.13796257"
                        z3="-0.88121218"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.96280441"
                        y3="-1.11560056"
                        z3="0.89556101"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.20801547"
                        y3="-1.05934932"
                        z3="0.90370744"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.21141249"
                        y3="-1.07831351"
                        z3="-0.87480277"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.280352"
                        y3="1.03465197"
                        z3="-0.91352222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.28463219"
                        y3="1.05735801"
                        z3="0.86656737"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.46197396"
                        y3="1.14577198"
                        z3="0.87861193"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.46628248"
                        y3="1.12572608"
                        z3="-0.89267453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58274104"
                        y3="-1.1039875"
                        z3="0.90789123"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.57658201"
                        y3="-1.12919097"
                        z3="-0.90478268"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.9146355"
                        y3="-0.81069946"
                        z3="0.86577586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.91839573"
                        y3="-0.83094663"
                        z3="-0.82751505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">129.0907032</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H18FN)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.71144"
                        y3="0.36805"
                        z3="-0.02297"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.75856"
                        y3="-0.2642"
                        z3="0.01212"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.60931"
                        y3="-0.43495"
                        z3="0.00277"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.68893"
                        y3="0.40284"
                        z3="-0.00918"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.89069"
                        y3="0.42902"
                        z3="-0.00407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.97005"
                        y3="-0.46137"
                        z3="-0.00122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.19286"
                        y3="-0.40395"
                        z3="0.00734"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.26405"
                        y3="0.38834"
                        z3="-0.01504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.47634"
                        y3="0.47059"
                        z3="0.00053"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.51496"
                        y3="-0.4855"
                        z3="-0.0070"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.61883"
                        y3="-1.11078"
                        z3="-0.87785"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.61505"
                        y3="-1.09127"
                        z3="0.89805"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.69801"
                        y3="1.07892"
                        z3="0.87079"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.69507"
                        y3="1.05826"
                        z3="-0.90469"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.88383"
                        y3="1.08658"
                        z3="-0.89876"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.88057"
                        y3="1.10547"
                        z3="0.87639"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.95871"
                        y3="-1.13796"
                        z3="-0.88121"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.9628"
                        y3="-1.1156"
                        z3="0.89556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.20802"
                        y3="-1.05935"
                        z3="0.90371"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.21141"
                        y3="-1.07831"
                        z3="-0.8748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.28035"
                        y3="1.03465"
                        z3="-0.91352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.28463"
                        y3="1.05736"
                        z3="0.86657"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.46197"
                        y3="1.14577"
                        z3="0.87861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.46628"
                        y3="1.12573"
                        z3="-0.89268"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58274"
                        y3="-1.10399"
                        z3="0.90789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.57658"
                        y3="-1.12919"
                        z3="-0.90478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.91464"
                        y3="-0.8107"
                        z3="0.86578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.9184"
                        y3="-0.83095"
                        z3="-0.82752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 18 F 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">129.0907032</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/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6920.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=000011628-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000011628</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">19 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">18.9984033 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000418 0.000080 0.005812 0.001695</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">-8.923665e-07</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">510.1922650631</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="5.711436"
                                 y3="0.368048"
                                 z3="-0.022972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.75856"
                                 y3="-0.264197"
                                 z3="0.012121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.609309"
                                 y3="-0.43495"
                                 z3="0.002767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.688932"
                                 y3="0.402838"
                                 z3="-0.009183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.890687"
                                 y3="0.429022"
                                 z3="-0.004067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.970052"
                                 y3="-0.461374"
                                 z3="-0.001222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.192862"
                                 y3="-0.403947"
                                 z3="0.007337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.264055"
                                 y3="0.388342"
                                 z3="-0.015036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.476335"
                                 y3="0.470592"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.514957"
                                 y3="-0.485504"
                                 z3="-0.007002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.61883"
                                 y3="-1.110784"
                                 z3="-0.87785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.615046"
                                 y3="-1.091275"
                                 z3="0.898048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.69801"
                                 y3="1.078917"
                                 z3="0.870791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.695074"
                                 y3="1.058262"
                                 z3="-0.90469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.883825"
                                 y3="1.086583"
                                 z3="-0.898762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.880572"
                                 y3="1.10547"
                                 z3="0.876386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.958714"
                                 y3="-1.137963"
                                 z3="-0.881212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.962804"
                                 y3="-1.115601"
                                 z3="0.895561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.208015"
                                 y3="-1.059349"
                                 z3="0.903707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.211412"
                                 y3="-1.078314"
                                 z3="-0.874803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.280352"
                                 y3="1.034652"
                                 z3="-0.913522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.284632"
                                 y3="1.057358"
                                 z3="0.866567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.461974"
                                 y3="1.145772"
                                 z3="0.878612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.466282"
                                 y3="1.125726"
                                 z3="-0.892675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.582741"
                                 y3="-1.103988"
                                 z3="0.907891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.576582"
                                 y3="-1.129191"
                                 z3="-0.904783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.914635"
                                 y3="-0.810699"
                                 z3="0.865776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.918396"
                                 y3="-0.830947"
                                 z3="-0.827515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">129.0907032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 11.487462 0.000000 6.371600 5.152090 0.000000 5.022643 6.481940 1.545141 0.000000 7.602391 3.929536 1.545453 2.579757 0.000000 3.832280 7.731138 2.579499 1.545378 3.962085 0.000000 8.937752 2.569506 2.583743 3.964782 1.545842 5.163240 0.000000 2.447478 9.046222 3.959934 2.575170 5.154914 1.548112 6.505382 0.000000 10.188314 1.477887 3.971637 5.165720 2.585986 6.513407 1.553115 7.740843 0.000000 1.469819 10.275918 5.124525 3.927801 6.470598 2.545026 7.708264 1.525918 9.041986 0.000000 6.556678 5.284466 1.110103 2.180797 2.179936 2.809363 2.812262 4.250720 4.260592 5.244532 0.000000 6.557612 5.284379 1.110101 2.180780 2.179994 2.808593 2.812636 4.250931 4.260812 5.244331 1.776009 0.000000 5.141847 6.650456 2.180445 1.109738 2.808753 2.179677 4.252449 2.801102 5.282164 4.217466 3.096224 2.536650 0.000000 5.139816 6.651228 2.180499 1.109753 2.809488 2.179706 4.252751 2.799989 5.282826 4.216701 2.536104 3.096254 1.775604 0.000000 7.679277 4.203318 2.179956 2.806766 1.110366 4.249014 2.180888 5.269647 2.812344 6.649143 2.535561 3.095382 3.130056 2.579061 0.000000 7.680574 4.202586 2.179957 2.807183 1.110352 4.248823 2.180755 5.270303 2.812149 6.649388 3.095338 2.535294 2.578725 3.131839 1.775251 0.000000 4.133711 7.817789 2.805421 2.178726 4.247672 1.110083 5.278924 2.187186 6.691395 2.779267 2.577689 3.129247 3.094099 2.533918 4.440047 4.781450 0.000000 4.134871 7.818236 2.806445 2.178754 4.247892 1.110083 5.279800 2.187301 6.691756 2.779411 3.132067 2.577966 2.533027 3.094143 4.781816 4.439039 1.776918 0.000000 9.080353 2.816464 2.820433 4.261168 2.185098 5.290449 1.110523 6.695341 2.182908 7.797627 3.143321 2.593172 4.453122 4.794651 3.099580 2.539546 5.466919 5.171131 0.000000 9.079361 2.817336 2.820459 4.260961 2.185076 5.290683 1.110534 6.694920 2.182967 7.797518 2.592787 3.143928 4.794197 4.452694 2.539654 3.099469 5.170474 5.468829 1.778614 0.000000 2.673501 9.178549 4.257790 2.816465 5.285219 2.187983 6.694778 1.106914 7.830699 2.157986 4.450594 4.793274 3.139144 2.585401 5.164459 5.462959 2.543232 3.103595 7.055924 6.827088 0.000000 2.675034 9.179102 4.258628 2.816557 5.285521 2.188087 6.695642 1.106901 7.831151 2.158065 4.793834 4.452539 2.586715 3.137382 5.461702 5.165437 3.103582 2.543584 6.829077 7.056348 1.780239 0.000000 10.242850 2.102369 4.255445 5.279390 2.811471 6.687898 2.184352 7.814335 1.107747 9.166824 4.790298 4.450125 5.160423 5.457377 3.131998 2.581718 7.038300 6.811158 2.536849 3.095953 7.947811 7.747120 0.000000 10.242871 2.102504 4.256027 5.280091 2.812243 6.688794 2.184381 7.814864 1.107752 9.167504 4.450290 4.791013 5.457281 5.161811 2.582761 3.133031 6.812121 7.039494 3.095929 2.536299 7.747197 7.948350 1.771406 0.000000 2.075415 10.413941 5.312649 4.274728 6.714690 2.839997 7.858820 2.194943 9.239560 1.106411 5.499569 5.197812 4.456185 4.803616 7.062512 6.830601 3.176092 2.619992 7.790885 7.995466 3.096376 2.521549 9.320362 9.492022 0.000000 2.075382 10.411728 5.310281 4.273527 6.713038 2.838380 7.856348 2.194831 9.237651 1.106409 5.195514 5.495875 4.803304 4.455452 6.829828 7.061240 2.617989 3.173840 7.992213 7.788218 2.522401 3.096419 9.489544 9.319774 1.812860 0.000000 11.719422 1.025549 5.388177 6.770917 4.299499 7.939899 2.882779 9.298488 2.111650 10.471097 5.583532 5.307109 6.877336 7.093364 4.791733 4.466036 8.071474 7.883394 2.718282 3.226244 9.545628 9.387020 2.436836 2.989919 10.501557 10.644339 0.000000 11.719124 1.025545 5.388190 6.771165 4.299771 7.940211 2.882333 9.298612 2.111682 10.471267 5.307188 5.583087 7.092859 6.878448 4.467635 4.791348 7.883274 8.072381 3.224199 2.718674 9.386417 9.546273 2.989892 2.437509 10.647068 10.499499 1.693416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H18FN</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-5.695359"
                                 y3="-0.330916"
                                 z3="-0.002147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.779604"
                                 y3="0.204795"
                                 z3="-0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.631966"
                                 y3="0.418913"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.673308"
                                 y3="-0.407962"
                                 z3="0.000899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.906005"
                                 y3="-0.455871"
                                 z3="0.000599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.947084"
                                 y3="0.467075"
                                 z3="0.001135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.21517"
                                 y3="0.366145"
                                 z3="-0.001084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.248224"
                                 y3="-0.371785"
                                 z3="0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.491215"
                                 y3="-0.519223"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.491702"
                                 y3="0.512629"
                                 z3="0.000718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.645128"
                                 y3="1.083835"
                                 z3="-0.889127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.645311"
                                 y3="1.086053"
                                 z3="0.886881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.68603"
                                 y3="-1.07314"
                                 z3="0.889097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.687051"
                                 y3="-1.0742"
                                 z3="-0.886506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.891525"
                                 y3="-1.124231"
                                 z3="-0.885966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.892243"
                                 y3="-1.121404"
                                 z3="0.889283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.932097"
                                 y3="1.132744"
                                 z3="-0.88709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.932241"
                                 y3="1.132123"
                                 z3="0.889828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.237926"
                                 y3="1.032296"
                                 z3="0.887165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.237345"
                                 y3="1.029505"
                                 z3="-0.891447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.272052"
                                 y3="-1.028862"
                                 z3="-0.889878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.272382"
                                 y3="-1.029785"
                                 z3="0.890361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.473212"
                                 y3="-1.183481"
                                 z3="0.886262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.473568"
                                 y3="-1.185111"
                                 z3="-0.885143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.552147"
                                 y3="1.142794"
                                 z3="0.908125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.549994"
                                 y3="1.145799"
                                 z3="-0.904731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.942261"
                                 y3="0.760346"
                                 z3="0.846261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.942253"
                                 y3="0.759876"
                                 z3="-0.847156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 F 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">129.0907032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.9508832 0.2358377 0.2327960</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= 4656 NPrTT= 22842 LenC2= 4101 LenP2D= 13789.</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= 136 RedAO= T EigKep= 1.47D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28.</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">-469.379604967129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.458823806884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079218839755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.627008708223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168184901339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.627095574148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086865924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629353866123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002258291975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629385671721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031805598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629387143766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001472045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680343185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293199419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680411892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680411332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680419991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680420068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680420076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-469.629680420075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-469.629680420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.671306343185e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.116548326996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.695957471947e+02</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=44760968.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76774 IEndB=       76774 NGot=  2818572288 MDV=  2775096929</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2775096929 LenY=  2775077992</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=   9316 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 2818571868 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=44692357.</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= 9316 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.30D+01 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 6.32D+00 6.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 2.65D-02 1.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 5.94D-06 3.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 5.27D-10 5.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 7.43D-14 4.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 364 with 87 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 95.50 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">123.206 1.719 83.419 0.000 0.000 79.863</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">147.275 5.785 135.181 0.011 0.007 137.738</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">PT591.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T02:43:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-24.23227 -13.96674 -9.96536 -9.91432 -9.90190 -9.90029 -9.89488 -9.89260 -9.89141 -9.88742 -1.04859 -0.79230 -0.73815 -0.71141 -0.67067 -0.62119 -0.57210 -0.53806 -0.52230 -0.51699 -0.44840 -0.44343 -0.41962 -0.41420 -0.39433 -0.39041 -0.38942 -0.36069 -0.35572 -0.34935 -0.32745 -0.32217 -0.30139 -0.29760 -0.29385 -0.28585 -0.28377 -0.27803 -0.27198 -0.26488 -0.16896</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">0.03497 0.06439 0.07910 0.08420 0.08991 0.10279 0.12087 0.12651 0.12661 0.13838 0.15245 0.15773 0.16335 0.16577 0.16813 0.17246 0.18354 0.18877 0.19122 0.20336 0.20337 0.20906 0.22066 0.23012 0.23552 0.24721 0.25404 0.26243 0.28354 0.29754 0.30177 0.30576 0.30986 0.31126 0.32476 0.34543 0.35860 0.36377 0.37104 0.40467 0.40483 0.42393 0.44352 0.47427 0.47471 0.47569 0.48118 0.50464 0.52075 0.53384 0.56023 0.59898 0.68488 0.73570 0.75364 0.82600 0.85660 0.89787 0.92838 0.94699 0.95566 0.95777 0.96628 0.97503 0.98184 0.98246 0.99834 1.00767 1.01919 1.04445 1.09913 1.10701 1.12704 1.13039 1.15123 1.15782 1.16225 1.16662 1.19775 1.26229 1.27641 1.34478 1.44549 1.54176 1.86967 22.45269 22.52014 22.56520 22.60091 22.63220 22.65669 22.67571 22.68406 31.47381 52.96454</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">F N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.246699 -0.545064 -0.377384 -0.370015 -0.364459 -0.382123 -0.366149 -0.398386 -0.414794 -0.215129 0.192870 0.192863 0.196801 0.196779 0.191555 0.191535 0.194785 0.194841 0.186457 0.186467 0.216626 0.216615 0.206860 0.206908 0.193919 0.193853 0.260242 0.260226</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">F N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.246699 -0.024595 0.008348 0.023564 0.018631 0.007503 0.006776 0.034856 -0.001026 0.172643</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">5.87738356e-01 8.67897444e-01 1.67282288e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23205715e+02 1.71942059e+00 8.34189562e+01 7.76129677e-05 -5.71802849e-05 7.98626854e+01</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">-3.6551 -0.0008 0.0003 0.0007 10.2672 32.7361 45.4193 49.0107 63.6115</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">9 7 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</array>
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                             units="nonsi:hartree">-469.364829</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.967</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                     <list cmlx:templateRef="rot">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000011628</scalar>
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               <property dictRef="cc:forces">
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               </property>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.711436"
                        y3="0.368048"
                        z3="-0.022972">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000167322 -0.000080578 -0.000001343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021986 -0.000017315 -0.000005072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000017810 0.000020533 0.000003159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000036383 0.000003767 0.000004045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000076542 0.000043171 -0.000003702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000102435 -0.000010916 -0.000010879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000133305 -0.000055527 0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000211269 -0.000055799 0.000007549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000418315 0.000288185 -0.000012989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006291 -0.000011259 -0.000018777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002135 -0.000007397 0.000022432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004954 0.000017269 0.000020581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000009271 0.000005209 -0.000016746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000006243 0.000006644 -0.000015513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004803 0.000020141 0.000019047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000004686 -0.000019202 -0.000020025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000004690 -0.000017885 0.000016878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000654 -0.000010465 0.000029823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000007533 -0.000013855 -0.000021213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000001504 0.000018527 -0.000028705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000007281 0.000029567 0.000029588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000012557 0.000032317 0.000025437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000006868 0.000024280 -0.000024529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000023822 -0.000060146 0.000026574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000021306 -0.000062773 -0.000029850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000029358 0.000057271 -0.000021714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000031218 0.000059060 0.000012268</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.75856"
                        y3="-0.264197"
                        z3="0.012121"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.609309"
                        y3="-0.43495"
                        z3="0.002767"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.688932"
                        y3="0.402838"
                        z3="-0.009183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.890687"
                        y3="0.429022"
                        z3="-0.004067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.970052"
                        y3="-0.461374"
                        z3="-0.001222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.192862"
                        y3="-0.403947"
                        z3="0.007337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.264055"
                        y3="0.388342"
                        z3="-0.015036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.476335"
                        y3="0.470592"
                        z3="0.000529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.514957"
                        y3="-0.485504"
                        z3="-0.007002"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.61883"
                        y3="-1.110784"
                        z3="-0.87785"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.615046"
                        y3="-1.091275"
                        z3="0.898048"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.69801"
                        y3="1.078917"
                        z3="0.870791"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.695074"
                        y3="1.058262"
                        z3="-0.90469"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.883825"
                        y3="1.086583"
                        z3="-0.898762"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.880572"
                        y3="1.10547"
                        z3="0.876386"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.958714"
                        y3="-1.137963"
                        z3="-0.881212"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.962804"
                        y3="-1.115601"
                        z3="0.895561"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.208015"
                        y3="-1.059349"
                        z3="0.903707"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.211412"
                        y3="-1.078314"
                        z3="-0.874803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.280352"
                        y3="1.034652"
                        z3="-0.913522"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.284632"
                        y3="1.057358"
                        z3="0.866567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.461974"
                        y3="1.145772"
                        z3="0.878612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.466282"
                        y3="1.125726"
                        z3="-0.892675"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.582741"
                        y3="-1.103988"
                        z3="0.907891"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.576582"
                        y3="-1.129191"
                        z3="-0.904783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.914635"
                        y3="-0.810699"
                        z3="0.865776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.918396"
                        y3="-0.830947"
                        z3="-0.827515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">129.0907032</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18FN/c9-7-5-3-1-2-4-6-8-10/h1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,3,6,5,8,7,10,9,1,2/rA:28FNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2s7;s1s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
