<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE3525</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQCNBF2-H+</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=maxstep=10</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.55443"
                        y3="1.61046"
                        z3="1.17394"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.15216"
                        y3="0.42099"
                        z3="0.81413"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.0549"
                        y3="2.14795"
                        z3="0.02815"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.29912"
                        y3="1.38858"
                        z3="-1.00737"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.94412"
                        y3="0.37237"
                        z3="-0.52926"/>
                  <atom elementType="B"
                        id="a6"
                        x3="3.91048"
                        y3="-0.67929"
                        z3="1.62295"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.23556"
                        y3="-0.35682"
                        z3="-1.1720"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33751"
                        y3="3.41449"
                        z3="-0.13526"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.04489"
                        y3="3.4846"
                        z3="-1.17902"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.46016"
                        y3="3.40702"
                        z3="0.5089"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.0048"
                        y3="4.2322"
                        z3="0.13337"/>
                  <atom elementType="F"
                        id="a12"
                        x3="4.09578"
                        y3="-0.54201"
                        z3="2.90916"/>
                  <atom elementType="F"
                        id="a13"
                        x3="4.35675"
                        y3="-1.73235"
                        z3="0.97678"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.41225"
                        y3="2.29545"
                        z3="2.54587"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.30516"
                        y3="2.81141"
                        z3="3.57926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="C4H4BF2N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.87740639999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H4BF2N4/c1-11-3(2-8)4(5(6)7)9-10-11/h9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,14,1,2,6,12,13,15,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,10.2/rA:15nC3C3NN2NBHCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;/rC:2.5544,1.6105,1.1739;3.1522,.421,.8141;2.0549,2.1479,.0282;2.2991,1.3886,-1.0074;2.9441,.3724,-.5293;3.9105,-.6793,1.6229;3.2356,-.3568,-1.172;1.3375,3.4145,-.1353;1.0449,3.4846,-1.179;.4602,3.407,.5089;2.0048,4.2322,.1334;4.0958,-.542,2.9092;4.3567,-1.7324,.9768;2.4122,2.2955,2.5459;2.3052,2.8114,3.5793;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.01/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=MeQCNBF2-H+.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=MeQCNBF2-H+.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</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=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=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">6/19=2,28=1,96=20/1</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">MeQCNBF2-H+</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 3 3 4 5 6 6 8 8 8 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 3 14 5 6 4 8 5 7 12 13 9 10 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.379 1.3606 1.54 1.3603 1.562 1.3071 1.4647 1.2951 1.0148 1.3067 1.3136 1.0863 1.0885 1.0891 1.16</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">106.2692 131.0061 122.7247 102.84 133.0723 124.0872 111.6567 127.9766 120.362 104.8584 114.3751 127.3931 118.2318 120.2995 118.3526 121.3472 107.154 108.8336 108.7609 110.6069 110.708 110.6744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">3 3 14 14 2 2 14 14 1 1 6 6 1 1 5 5 1 8 1 1 1 4 4 4 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">5 6 5 6 4 8 4 8 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">0.0189 179.7736 179.9258 -0.3195 -0.1597 -179.3608 179.9238 0.7227 0.1307 -179.9312 -179.653 0.2852 -1.3302 178.9747 178.381 -1.3141 0.2333 179.5034 -176.8657 -57.2316 63.4198 3.9948 123.6288 -115.7197 -0.227 179.8287</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 11 out of a maximum of 100</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="39">0.00168 0.00507 0.01582 0.01702 0.02318 0.02427 0.03521 0.04880 0.05014 0.05664 0.07468 0.07615 0.07947 0.15283 0.15969 0.16097 0.16230 0.17410 0.22847 0.24837 0.25011 0.25045 0.26222 0.29671 0.34935 0.34959 0.35213 0.35454 0.36775 0.38595 0.45418 0.46180 0.49749 0.54799 0.57285 0.63518 0.64928 0.67127 1.28282</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.41418797e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="65">2.60360 2.57788 2.67795 2.56321 2.97004 2.45397 2.77407 2.45676 1.91895 2.46407 2.47492 2.05285 2.05723 2.05781 2.17073 1.85356 2.28702 2.14260 1.79703 2.30950 2.17663 1.94804 2.23046 2.10466 1.83390 1.99222 2.22640 2.06457 2.08249 2.06582 2.13486 1.87196 1.89310 1.89675 1.93203 1.93347 1.93464 3.12297 3.14902 0.00307 -3.13126 -3.14152 0.00733 -0.00530 -3.13850 3.13898 0.00578 -0.00006 -3.14129 3.13500 -0.00622 -0.03019 3.11505 3.12001 -0.01794 0.00514 3.13903 -3.03614 -0.94877 1.15596 0.11451 2.20188 -1.97658 -0.00311 3.13815</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="65">-0.00001 -0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="65">0.00003 -0.00001 0.00012 -0.00002 0.00007 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00001 -0.00008 0.00003 0.00006 0.00009 -0.00007 0.00001 0.00006 0.00000 0.00008 -0.00008 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00006 -0.00020 -0.00010 -0.00000 0.00010 0.00011 0.00010 -0.00007 -0.00008 0.00025 0.00007 0.00016 -0.00003 0.00012 0.00005 0.00024 0.00018 0.00004 0.00005 0.00022 0.00022 0.00021 0.00022 0.00022 0.00020 -0.00019 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="65">-0.00003 -0.00003 -0.00023 0.00003 -0.00025 0.00003 -0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 -0.00007 0.00010 -0.00004 0.00008 -0.00004 0.00011 -0.00001 -0.00009 -0.00014 0.00011 -0.00005 -0.00006 0.00008 -0.00005 -0.00003 0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00005 -0.00004 -0.00003 0.00010 -0.00015 -0.00002 0.00000 -0.00001 0.00011 0.00009 0.00005 0.00004 -0.00006 -0.00007 -0.00010 -0.00003 0.00004 0.00011 0.00003 0.00004 -0.00000 0.00004 -0.00000 -0.00002 0.00002 -0.00002 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="65">-0.00001 -0.00004 -0.00010 0.00002 -0.00017 0.00005 -0.00001 -0.00004 0.00002 0.00004 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00003 0.00005 -0.00003 0.00002 0.00001 -0.00004 -0.00005 0.00004 -0.00004 -0.00001 0.00009 0.00002 -0.00011 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00023 -0.00000 -0.00015 0.00008 0.00011 0.00009 0.00004 0.00002 0.00030 0.00011 0.00009 -0.00010 0.00001 0.00002 0.00029 0.00029 0.00007 0.00009 0.00022 0.00026 0.00020 0.00020 0.00024 0.00018 -0.00024 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="65">2.60360 2.57784 2.67785 2.56322 2.96987 2.45402 2.77406 2.45672 1.91897 2.46411 2.47495 2.05284 2.05723 2.05782 2.17073 1.85357 2.28696 2.14265 1.79701 2.30955 2.17660 1.94807 2.23047 2.10462 1.83386 1.99226 2.22636 2.06456 2.08258 2.06585 2.13475 1.87197 1.89311 1.89674 1.93205 1.93348 1.93460 3.12297 3.14904 0.00284 -3.13126 3.14152 0.00742 -0.00519 -3.13841 3.13902 0.00580 0.00024 -3.14118 3.13510 -0.00632 -0.03018 3.11506 3.12029 -0.01765 0.00521 3.13912 -3.03592 -0.94852 1.15616 0.11471 2.20211 -1.97639 -0.00335 3.13809</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">0.000047 0.000011 0.000378 0.000133</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.411374e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 3 3 4 5 6 6 8 8 8 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 3 14 5 6 4 8 5 7 12 13 9 10 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.3778 1.3642 1.4171 1.3564 1.5717 1.2986 1.468 1.3001 1.0155 1.3039 1.3097 1.0863 1.0886 1.0889 1.1487</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">106.2014 131.0367 122.7617 102.9625 132.3246 124.7116 111.6145 127.7957 120.5881 105.0749 114.1458 127.5633 118.2909 119.3182 118.3629 122.3186 107.2553 108.4667 108.676 110.697 110.7796 110.8469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9332</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 14 14 2 2 14 14 1 1 6 6 1 1 5 5 1 8 1 1 1 4 4 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="25">5 6 5 6 4 8 4 8 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">0.176 -179.4081 180.0043 0.4202 -0.3035 -179.8229 179.8505 0.3311 -0.0036 -179.9826 179.6223 -0.3566 -1.7297 178.479 178.7633 -1.028 0.2944 179.8532 -173.958 -54.3607 66.2315 6.561 126.1583 -113.2495 -0.1781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.554427"
                                 y3="1.610456"
                                 z3="1.173941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.152156"
                                 y3="0.420993"
                                 z3="0.814126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.054904"
                                 y3="2.147947"
                                 z3="0.028147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.299123"
                                 y3="1.388579"
                                 z3="-1.007369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.944115"
                                 y3="0.37237"
                                 z3="-0.529256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="3.910478"
                                 y3="-0.679291"
                                 z3="1.622951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="3.235563"
                                 y3="-0.356821"
                                 z3="-1.171998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.337512"
                                 y3="3.414492"
                                 z3="-0.135262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.04489"
                                 y3="3.484603"
                                 z3="-1.179024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.460156"
                                 y3="3.407017"
                                 z3="0.508896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.004801"
                                 y3="4.232196"
                                 z3="0.133374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="4.095778"
                                 y3="-0.542005"
                                 z3="2.909156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="4.356748"
                                 y3="-1.73235"
                                 z3="0.976781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.412253"
                                 y3="2.295445"
                                 z3="2.545865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.30516"
                                 y3="2.811411"
                                 z3="3.579263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H4BF2N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.87740639999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H4BF2N4/c1-11-3(2-8)4(5(6)7)9-10-11/h9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,14,1,2,6,12,13,15,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,10.2/rA:15nC3C3NN2NBHCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;/rC:2.5544,1.6105,1.1739;3.1522,.421,.8141;2.0549,2.1479,.0281;2.2991,1.3886,-1.0074;2.9441,.3724,-.5293;3.9105,-.6793,1.623;3.2356,-.3568,-1.172;1.3375,3.4145,-.1353;1.0449,3.4846,-1.179;.4602,3.407,.5089;2.0048,4.2322,.1334;4.0958,-.542,2.9092;4.3567,-1.7324,.9768;2.4123,2.2954,2.5459;2.3052,2.8114,3.5793;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="270">1.10450 0.88488 0.20153 0.22209 0.19616 0.75516 0.50187 0.52325 0.48587 0.40873 0.26856 0.16704 0.07927 -0.79887 -0.04465 0.02287 0.11637 0.02127 0.01833 0.02633 0.01219 0.00911 1.10445 0.88468 0.19837 0.23216 0.20255 0.76323 0.49598 0.53926 0.48120 0.54405 0.27984 0.18243 0.09373 0.25962 0.03951 0.12535 0.12313 0.02413 0.01479 0.01401 0.00867 0.00944 1.09543 0.89592 0.27251 0.26622 0.24542 0.87690 0.62372 0.61223 0.57181 0.62321 0.45653 0.36353 0.26872 -0.20592 -0.05007 -0.04086 -0.18408 0.01148 0.01169 0.01640 0.00783 0.00694 1.09597 0.89531 0.22345 0.21298 0.29354 0.94562 0.52607 0.51062 0.65527 0.81893 0.30317 0.16056 0.23913 -0.22055 0.02242 0.04219 0.05690 0.01226 0.01137 0.01878 0.01019 0.00969 1.09534 0.89588 0.26992 0.26135 0.26502 0.86829 0.62350 0.60562 0.60901 0.61710 0.42766 0.32491 0.30212 -0.17004 0.01655 0.10455 0.01280 0.00960 0.00867 0.01433 0.00757 0.00680 1.13248 0.85443 0.10505 0.17178 0.19920 0.64423 0.24440 0.32607 0.33210 0.24868 0.05213 0.03211 0.09853 -0.07393 0.00610 -0.00124 -0.00861 0.08677 0.06641 0.10836 0.03427 0.03680 0.25703 0.36471 -0.12889 -0.01861 0.00938 0.01560 0.01277 1.10437 0.88485 0.21871 0.17789 0.24102 0.74473 0.52959 0.44976 0.56871 0.52484 0.28066 0.14994 0.35129 0.13643 -0.00126 -0.01957 0.01257 0.01258 0.00828 0.00375 0.01121 0.01845 0.26682 0.46269 0.00063 0.00332 0.00532 0.00329 0.01389 0.26713 0.46101 0.00606 -0.00939 0.01133 0.00317 0.00795 0.26699 0.46004 -0.00165 -0.01280 0.00721 0.00964 0.00549 1.07785 0.91684 0.40033 0.41490 0.36307 1.08221 0.80007 0.82343 0.75426 0.86465 0.59722 0.60284 0.40167 -0.22438 0.01742 0.01336 0.01428 0.00263 0.00125 0.00117 0.00004 0.00005 1.07785 0.91684 0.39532 0.37743 0.40588 1.08095 0.79294 0.77189 0.81205 0.86909 0.58153 0.47494 0.55860 -0.21984 0.01722 0.00418 0.01276 0.00061 0.00050 0.00155 0.00115 0.00114 1.10458 0.88388 0.19016 0.20433 0.24510 0.76873 0.46159 0.46458 0.47280 0.35273 0.30082 0.24124 0.06244 0.40377 0.06996 0.16585 0.16170 0.01738 0.01584 0.01478 0.00395 0.00418 1.09615 0.89477 0.20424 0.22396 0.29092 0.95975 0.46883 0.50015 0.60728 0.96527 0.33964 0.32855 0.29456 0.02816 -0.03227 -0.05208 -0.04928 0.01233 0.00984 0.01070 0.00243 0.00250</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.8729 6.1128 -1.9176</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.4911</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.1110 -37.4177 -65.8072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7130 -5.1046 -5.2620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.0010 4.6942 -23.6952 8.7130 -5.1046 -5.2620</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-373.5320 -123.4762 -236.2437 -139.1052 -46.8522 -74.2663 -179.6743 -100.1990 -84.9063 -8.1615</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2668.6302 -1099.4818 -1377.2288 -255.4531 -612.1176 -210.9361 -280.8195 -718.5164 -336.4056 -718.0644 -741.9330 -517.0081 -71.2363 -243.2459 -184.6800</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.560521"
                                 y3="1.61379"
                                 z3="1.183657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.158317"
                                 y3="0.427475"
                                 z3="0.818225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.060111"
                                 y3="2.156975"
                                 z3="0.036722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.306967"
                                 y3="1.407709"
                                 z3="-0.994774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.955543"
                                 y3="0.384856"
                                 z3="-0.522245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="3.90449"
                                 y3="-0.680615"
                                 z3="1.646199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="3.248868"
                                 y3="-0.340102"
                                 z3="-1.169985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.33271"
                                 y3="3.422827"
                                 z3="-0.116438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.996141"
                                 y3="3.47832"
                                 z3="-1.147812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.484107"
                                 y3="3.417587"
                                 z3="0.565455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.009729"
                                 y3="4.24409"
                                 z3="0.113729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="4.061796"
                                 y3="-0.520523"
                                 z3="2.930665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="4.351335"
                                 y3="-1.735895"
                                 z3="1.012207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.427635"
                                 y3="2.237549"
                                 z3="2.449147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.309794"
                                 y3="2.760999"
                                 z3="3.46484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                        </bondArray>
                        <formula concise="C4H4BF2N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.87740639999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H4BF2N4/c1-11-3(2-8)4(5(6)7)9-10-11/h9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,14,1,2,6,12,13,15,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,10.2/rA:15nC3C3NN2NBHCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;/rC:2.5605,1.6138,1.1837;3.1583,.4275,.8182;2.0601,2.157,.0367;2.307,1.4077,-.9948;2.9555,.3849,-.5222;3.9045,-.6806,1.6462;3.2489,-.3401,-1.17;1.3327,3.4228,-.1164;.9961,3.4783,-1.1478;.4841,3.4176,.5655;2.0097,4.2441,.1137;4.0618,-.5205,2.9307;4.3513,-1.7359,1.0122;2.4276,2.2375,2.4491;2.3098,2.761,3.4648;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.377768 0.000000 1.364155 2.192709 0.000000 2.202799 2.229938 1.298585 0.000000 2.139258 1.356390 2.062681 1.300063 0.000000 2.698980 1.571680 3.747541 3.726649 2.595742 0.000000 3.135466 2.133156 3.017397 1.993168 1.015466 2.911474 0.000000 2.543695 3.630231 1.467976 2.404445 3.468075 5.153560 4.352156 0.000000 3.370386 4.224685 2.069083 2.455426 3.714850 5.793248 4.433466 1.086319 0.000000 2.819105 4.019461 2.086262 3.129975 4.060609 5.446310 4.977538 1.088638 1.789176 0.000000 2.892507 4.047484 2.089143 3.059770 4.024018 5.494661 4.919168 1.088946 1.790321 1.792954 0.000000 3.140248 2.485433 4.421611 4.712386 3.737124 1.303928 4.184344 5.681793 6.482512 5.822611 5.903190 0.000000 3.802210 2.478123 4.621225 4.253194 2.966541 1.309669 2.815250 6.082628 6.565900 6.458593 6.484644 2.289419 0.000000 1.417109 2.543653 2.441589 3.544544 3.541233 3.367716 4.518499 3.030837 4.065317 2.952641 3.107254 3.241806 4.642594 0.000000 2.565687 3.629035 3.489867 4.660425 4.686139 4.206569 5.655112 3.770711 4.849411 3.488649 3.676893 3.758091 5.514105 1.148703 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6743396 0.9010205 0.5880273</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">6 6 7 7 7 5 1 6 1 1 1 9 9 6 7</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004700097 0.025422783 0.052686155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002505400 0.004423377 -0.000445957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534743 -0.001134721 -0.000663740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002259771 0.005963864 0.005538608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586172 -0.001545885 0.004033871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004042031 -0.005896657 0.004409178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400927 -0.000757547 -0.000354968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099571 0.001889867 -0.000467763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073825 0.000152054 0.000036708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194989 -0.000394057 0.000071935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189208 -0.000193890 -0.000066680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411480 0.001289407 -0.002525178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213157 0.002215433 0.000119771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003949020 -0.019285039 -0.037135299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002366212 -0.012148988 -0.025236641</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052686155</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011751679</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-598.207550780</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT47319.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  5 11:33:23 2021</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C N N N B H C H H H F F C N</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.818117 -0.620597 0.254436 0.156140 -0.176548 0.303879 0.488007 -0.408791 0.244054 0.252733 0.265076 0.074856 0.065421 -0.610378 -0.106404</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-14.55258 -10.51266 -10.47917 -10.43886 -10.43404 -7.08126 -1.44766 -1.42282 -1.40634 -1.20886 -1.13088 -1.09243 -0.99549 -0.93410 -0.87780 -0.84065 -0.78108 -0.75365 -0.75089 -0.72951 -0.71947 -0.69201 -0.68489 -0.63996 -0.62753 -0.61806 -0.61578 -0.59993 -0.58135 -0.57382 -0.56187 -0.53701 -0.53568 -0.48813</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.11403 -0.10580 -0.02406 -0.01593 -0.00035 0.01193 0.01690 0.03088 0.03288 0.03767 0.04155 0.04943 0.06256 0.06711 0.07543 0.08135 0.08914 0.09468 0.09893 0.10328 0.10870 0.11355 0.11899 0.12244 0.12666 0.12993 0.14063 0.14368 0.15815 0.16012 0.16856 0.17251 0.17984 0.18128 0.18568 0.19929 0.21007 0.21218 0.22297 0.23078 0.24638 0.26190 0.26375 0.26932 0.27553 0.27659 0.28158 0.28840 0.29175 0.30656 0.30894 0.31710 0.31975 0.32182 0.34004 0.34490 0.35081 0.36388 0.36740 0.37500 0.39047 0.39618 0.41920 0.44200 0.45624 0.45929 0.46342 0.49363 0.51874 0.52458 0.53977 0.55582 0.57689 0.59411 0.61360 0.61558 0.63058 0.64082 0.64465 0.64591 0.68086 0.70471 0.71741 0.74110 0.74655 0.75738 0.77775 0.79259 0.80102 0.82595 0.84059 0.84735 0.85128 0.87699 0.88891 0.90715 0.92344 0.92491 0.95986 0.97919 1.00243 1.01034 1.01227 1.04993 1.09441 1.10248 1.15344 1.17682 1.20287 1.21293 1.22849 1.24397 1.26420 1.27530 1.29508 1.30675 1.32905 1.33371 1.35703 1.35756 1.39896 1.41998 1.42552 1.43192 1.47279 1.49033 1.52255 1.53043 1.54521 1.59012 1.60285 1.62074 1.62558 1.64415 1.67665 1.74122 1.78130 1.81092 1.83785 1.86032 1.86811 1.89752 1.91937 1.97043 1.97221 2.00826 2.04256 2.06920 2.07856 2.09037 2.10529 2.11672 2.12291 2.24470 2.25636 2.26835 2.33228 2.36567 2.37935 2.46395 2.47365 2.51585 2.52853 2.53668 2.57061 2.58908 2.64180 2.66412 2.67620 2.70875 2.72857 2.79550 2.82483 2.83238 2.90538 2.92652 2.95819 2.98453 2.98883 3.01320 3.03418 3.11976 3.16756 3.22161 3.23710 3.43065 3.52223 3.64646 3.65027 3.69468 3.74309 3.75144 3.76932 3.78219 3.82544 3.84948 3.88604 3.95369 3.95945 3.98630 4.00852 4.01017 4.04307 4.06525 4.09991 4.22169 4.25957 4.51301 4.57050 4.64362 4.78960 4.89721 4.98940 5.62990 6.28189 6.30567 6.32726 6.41215 6.47049 6.65808 14.67443 23.67147 23.96410 24.06279 24.55179 35.41059 35.54142 35.61379 35.93614 66.83602 66.84542</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.57382 -0.56187 -0.53701 -0.53568 -0.48813 -0.11403 -0.10580 -0.02406 -0.01593 -0.00035</array>
                        <matrix cols="10"
                                dataType="xsd:double"
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                     </module>
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               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C N N N B H C H H H F F C N</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.981971 -0.631709 0.218450 0.158706 -0.176132 0.294960 0.486776 -0.413124 0.244185 0.247106 0.269304 0.081942 0.073961 -0.713566 -0.122829</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.573824 -0.561874 -0.537009 -0.535684 -0.488125 -0.114029 -0.105802 -0.024060 -0.015926 -0.000347</array>
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                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.962781955847D+02</scalar>
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               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">13.5331</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5240 -4.6068 -5.1032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2400 4.4472 -23.6872 8.5240 -4.6068 -5.1032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-368.2952 -120.8725 -230.8140 -138.1883 -47.1191 -71.4950 -177.8014 -98.5133 -82.8503 -8.0469</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2639.0587 -1076.6454 -1321.7129 -256.9161 -598.3505 -207.2816 -261.4642 -705.6566 -312.0327 -711.4184 -727.5877 -501.8677 -66.9274 -239.0057 -182.1270</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-598.2075508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.461E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.212E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.3044438,3.3064183,-17.6108621,6.3374164,-3.4250249,-3.7940788</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H4B1F2N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7077853 0.4729151 -2.6569961</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.56052148"
                        y3="1.61379018"
                        z3="1.18365699">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030911 0.000024965 0.000013394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000059376 -0.000020462 0.000036484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012405 -0.000015322 0.000027445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018899 0.000000463 -0.000023944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046037 0.000029231 0.000000386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018091 0.000049641 -0.000043887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000711 0.000003593 -0.000017842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016648 -0.000002867 0.000002573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008699 0.000005044 0.000017560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001610 -0.000004212 0.000018358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006090 0.000003256 0.000018436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015088 -0.000012817 0.000000147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012023 -0.000007340 -0.000031669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003590 -0.000033809 -0.000017066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005993 -0.000019363 -0.000000375</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.1583167"
                        y3="0.42747468"
                        z3="0.81822508"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.06011127"
                        y3="2.15697539"
                        z3="0.03672235"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.3069672"
                        y3="1.40770878"
                        z3="-0.99477443"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.95554309"
                        y3="0.38485551"
                        z3="-0.52224491"/>
                  <atom elementType="B"
                        id="a6"
                        x3="3.90448961"
                        y3="-0.68061508"
                        z3="1.64619872"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.24886842"
                        y3="-0.34010237"
                        z3="-1.16998499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33270967"
                        y3="3.42282747"
                        z3="-0.11643841"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.99614126"
                        y3="3.47831983"
                        z3="-1.14781197"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.48410701"
                        y3="3.41758724"
                        z3="0.56545462"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.00972858"
                        y3="4.24409021"
                        z3="0.11372905"/>
                  <atom elementType="F"
                        id="a12"
                        x3="4.06179602"
                        y3="-0.5205233"
                        z3="2.93066504"/>
                  <atom elementType="F"
                        id="a13"
                        x3="4.35133544"
                        y3="-1.73589512"
                        z3="1.01220741"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42763473"
                        y3="2.23754926"
                        z3="2.449147"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.3097937"
                        y3="2.76099928"
                        z3="3.46483974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.87740639999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H4BF2N4/c1-11-3(2-8)4(5(6)7)9-10-11/h9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,14,1,2,6,12,13,15,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,10.2/rA:15nC3C3NN2NBHCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;/rC:2.5605,1.6138,1.1837;3.1583,.4275,.8182;2.0601,2.157,.0367;2.307,1.4077,-.9948;2.9555,.3849,-.5222;3.9045,-.6806,1.6462;3.2489,-.3401,-1.17;1.3327,3.4228,-.1164;.9961,3.4783,-1.1478;.4841,3.4176,.5655;2.0097,4.2441,.1137;4.0618,-.5205,2.9307;4.3513,-1.7359,1.0122;2.4276,2.2375,2.4491;2.3098,2.761,3.4648;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE3525</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">MeQCNBF2-H+</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.560521"
                        y3="1.61379"
                        z3="1.183657">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.158317"
                        y3="0.427475"
                        z3="0.818225">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a3"
                        x3="2.060111"
                        y3="2.156975"
                        z3="0.036722">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.306967"
                        y3="1.407709"
                        z3="-0.994774">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="2.955543"
                        y3="0.384856"
                        z3="-0.522245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a6"
                        x3="3.90449"
                        y3="-0.680615"
                        z3="1.646199">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="3.248868"
                        y3="-0.340102"
                        z3="-1.169985">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33271"
                        y3="3.422827"
                        z3="-0.116438">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.996141"
                        y3="3.47832"
                        z3="-1.147812">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="0.484107"
                        y3="3.417587"
                        z3="0.565455">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.009729"
                        y3="4.24409"
                        z3="0.113729">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a12"
                        x3="4.061796"
                        y3="-0.520523"
                        z3="2.930665">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a13"
                        x3="4.351335"
                        y3="-1.735895"
                        z3="1.012207">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="2.427635"
                        y3="2.237549"
                        z3="2.449147">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a15"
                        x3="2.309794"
                        y3="2.760999"
                        z3="3.46484">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="C4H4BF2N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.87740639999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H4BF2N4/c1-11-3(2-8)4(5(6)7)9-10-11/h9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,14,1,2,6,12,13,15,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,10.2/rA:15nC3C3NN2NBHCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;/rC:2.5605,1.6138,1.1837;3.1583,.4275,.8182;2.0601,2.157,.0367;2.307,1.4077,-.9948;2.9555,.3849,-.5222;3.9045,-.6806,1.6462;3.2489,-.3401,-1.17;1.3327,3.4228,-.1164;.9961,3.4783,-1.1478;.4841,3.4176,.5655;2.0097,4.2441,.1137;4.0618,-.5205,2.9307;4.3513,-1.7359,1.0122;2.4276,2.2375,2.4491;2.3098,2.761,3.4648;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">MeQCNBF2-H+</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 3 3 4 5 6 6 8 8 8 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 3 14 5 6 4 8 5 7 12 13 9 10 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.3778 1.3642 1.4171 1.3564 1.5717 1.2986 1.468 1.3001 1.0155 1.3039 1.3097 1.0863 1.0886 1.0889 1.1487</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">106.2014 131.0367 122.7617 102.9625 132.3246 124.7116 111.6145 127.7957 120.5881 105.0749 114.1458 127.5633 118.2909 119.3182 118.3629 122.3186 107.2553 108.4667 108.676 110.697 110.7796 110.8469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9332</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4258</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">3 3 14 14 2 2 14 14 1 1 6 6 1 1 5 5 1 8 1 1 1 4 4 4 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">5 6 5 6 4 8 4 8 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">0.176 -179.4081 -179.9957 0.4202 -0.3035 -179.8229 179.8505 0.3311 -0.0036 -179.9826 179.6223 -0.3566 -1.7297 178.479 178.7633 -1.028 0.2944 179.8532 -173.958 -54.3607 66.2315 6.561 126.1583 -113.2495 -0.1781 179.803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="39">0.00184 0.00651 0.00983 0.01529 0.01800 0.02508 0.05508 0.05570 0.05910 0.06058 0.06786 0.07240 0.07896 0.09981 0.12775 0.13396 0.14551 0.15326 0.16480 0.17751 0.18799 0.20884 0.24520 0.27409 0.28593 0.33122 0.35228 0.35667 0.36181 0.38915 0.42133 0.43968 0.45288 0.46365 0.49155 0.50745 0.53427 0.60910 1.29380</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 65.30 degrees.</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">0.00021418 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="65">2.60360 2.57788 2.67795 2.56321 2.97004 2.45397 2.77407 2.45676 1.91895 2.46407 2.47492 2.05285 2.05723 2.05781 2.17073 1.85356 2.28702 2.14260 1.79703 2.30950 2.17663 1.94804 2.23046 2.10466 1.83390 1.99222 2.22640 2.06457 2.08249 2.06582 2.13486 1.87196 1.89310 1.89675 1.93203 1.93347 1.93464 3.12297 3.14902 0.00307 -3.13126 -3.14152 0.00733 -0.00530 -3.13850 3.13898 0.00578 -0.00006 -3.14129 3.13500 -0.00622 -0.03019 3.11505 3.12001 -0.01794 0.00514 3.13903 -3.03614 -0.94877 1.15596 0.11451 2.20188 -1.97658 -0.00311 3.13815</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="65">-0.00001 -0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="65">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 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="65">0.00001 -0.00006 -0.00009 0.00004 -0.00020 0.00004 0.00000 -0.00005 0.00002 0.00002 0.00006 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00012 0.00011 -0.00004 0.00015 -0.00011 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00015 -0.00010 -0.00005 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00005 0.00000 -0.00021 0.00004 -0.00016 0.00009 0.00010 0.00013 0.00006 0.00009 0.00026 0.00009 0.00004 -0.00013 -0.00015 -0.00022 0.00015 0.00007 0.00006 0.00003 0.00040 0.00044 0.00037 0.00043 0.00048 0.00040 -0.00021 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="65">0.00001 -0.00006 -0.00009 0.00004 -0.00020 0.00004 0.00000 -0.00005 0.00002 0.00002 0.00006 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00012 0.00011 -0.00004 0.00015 -0.00011 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00015 -0.00010 -0.00005 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00005 0.00000 -0.00021 0.00004 -0.00016 0.00009 0.00010 0.00013 0.00006 0.00009 0.00026 0.00009 0.00004 -0.00013 -0.00015 -0.00022 0.00015 0.00007 0.00006 0.00003 0.00040 0.00044 0.00037 0.00043 0.00048 0.00040 -0.00021 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="65">2.60361 2.57782 2.67785 2.56324 2.96984 2.45401 2.77408 2.45671 1.91898 2.46409 2.47497 2.05284 2.05722 2.05782 2.17073 1.85358 2.28690 2.14270 1.79699 2.30965 2.17652 1.94806 2.23045 2.10464 1.83387 1.99226 2.22637 2.06455 2.08264 2.06572 2.13482 1.87198 1.89309 1.89673 1.93206 1.93350 1.93460 3.12303 3.14902 0.00287 -3.13122 3.14151 0.00743 -0.00520 -3.13837 3.13904 0.00587 0.00020 -3.14120 3.13504 -0.00636 -0.03034 3.11482 3.12016 -0.01787 0.00520 3.13906 -3.03574 -0.94833 1.15632 0.11494 2.20236 -1.97617 -0.00331 3.13810</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">0.000047 0.000011 0.000801 0.000214</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.340947e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 3 3 4 5 6 6 8 8 8 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 3 14 5 6 4 8 5 7 12 13 9 10 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.3778 1.3642 1.4171 1.3564 1.5717 1.2986 1.468 1.3001 1.0155 1.3039 1.3097 1.0863 1.0886 1.0889 1.1487</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">106.2014 131.0367 122.7617 102.9625 132.3246 124.7116 111.6145 127.7957 120.5881 105.0749 114.1458 127.5633 118.2909 119.3182 118.3629 122.3186 107.2553 108.4667 108.676 110.697 110.7796 110.8469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9332</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 14 14 2 2 14 14 1 1 6 6 1 1 5 5 1 8 1 1 1 4 4 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="25">5 6 5 6 4 8 4 8 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">0.176 -179.4081 180.0043 0.4202 -0.3035 -179.8229 179.8505 0.3311 -0.0036 -179.9826 179.6223 -0.3566 -1.7297 178.479 178.7633 -1.028 0.2944 179.8532 -173.958 -54.3607 66.2315 6.561 126.1583 -113.2495 -0.1781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.377768 0.000000 1.364155 2.192709 0.000000 2.202799 2.229938 1.298585 0.000000 2.139258 1.356390 2.062681 1.300063 0.000000 2.698980 1.571680 3.747541 3.726649 2.595742 0.000000 3.135466 2.133156 3.017397 1.993168 1.015466 2.911474 0.000000 2.543695 3.630231 1.467976 2.404445 3.468075 5.153560 4.352156 0.000000 3.370386 4.224685 2.069083 2.455426 3.714850 5.793248 4.433466 1.086319 0.000000 2.819105 4.019461 2.086262 3.129975 4.060609 5.446310 4.977538 1.088638 1.789176 0.000000 2.892507 4.047484 2.089143 3.059770 4.024018 5.494661 4.919168 1.088946 1.790321 1.792954 0.000000 3.140248 2.485433 4.421611 4.712386 3.737124 1.303928 4.184344 5.681793 6.482512 5.822611 5.903190 0.000000 3.802210 2.478123 4.621225 4.253194 2.966541 1.309669 2.815250 6.082628 6.565900 6.458593 6.484644 2.289419 0.000000 1.417109 2.543653 2.441589 3.544544 3.541233 3.367716 4.518499 3.030837 4.065317 2.952641 3.107254 3.241806 4.642594 0.000000 2.565687 3.629035 3.489867 4.660425 4.686139 4.206569 5.655112 3.770711 4.849411 3.488649 3.676893 3.758091 5.514105 1.148703 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6743396 0.9010205 0.5880273</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-598.207550780</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Keep R1 ints in memory in canonical form, NReq=1419485102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    48 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  0 Test12= 1.88D-14 2.08D-09 XBig12= 4.54D+01 3.63D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    45 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  1 Test12= 1.88D-14 2.08D-09 XBig12= 8.65D+00 4.11D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  2 Test12= 1.88D-14 2.08D-09 XBig12= 2.13D-01 7.65D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  3 Test12= 1.88D-14 2.08D-09 XBig12= 1.83D-03 9.40D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  4 Test12= 1.88D-14 2.08D-09 XBig12= 1.76D-05 6.60D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  5 Test12= 1.88D-14 2.08D-09 XBig12= 1.25D-07 4.39D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">45 vectors produced by pass  6 Test12= 1.88D-14 2.08D-09 XBig12= 7.60D-10 2.59D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22 vectors produced by pass  7 Test12= 1.88D-14 2.08D-09 XBig12= 4.48D-12 2.27D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.88D-14 2.08D-09 XBig12= 2.89D-14 1.83D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.22D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   340 with    48 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000       84.65 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</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="10">35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.573824 -0.561874 -0.537009 -0.535684 -0.488125 -0.114029 -0.105802 -0.024060 -0.015926 -0.000347</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.272025 2.086999 1.597172 1.646587 1.561483 1.659455 2.161600 1.620510 0.412959 0.331163</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.962781952269D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15763.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  5 11:37:36 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-14.55258 -10.51266 -10.47917 -10.43886 -10.43404 -7.08126 -1.44766 -1.42282 -1.40634 -1.20886 -1.13088 -1.09243 -0.99549 -0.93410 -0.87780 -0.84065 -0.78108 -0.75365 -0.75089 -0.72951 -0.71947 -0.69201 -0.68489 -0.63996 -0.62753 -0.61806 -0.61578 -0.59993 -0.58135 -0.57382 -0.56187 -0.53701 -0.53568 -0.48813</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="270">1.10434 0.88476 0.20264 0.22584 0.21136 0.75627 0.50737 0.52785 0.49882 0.39106 0.26384 0.14305 0.04756 -0.95488 -0.04950 0.01089 0.15210 0.02337 0.02051 0.02840 0.01265 0.00972 1.10446 0.88466 0.19691 0.23207 0.20387 0.76393 0.49264 0.53938 0.48181 0.54926 0.27865 0.18276 0.09963 0.28056 0.03916 0.11647 0.11390 0.02422 0.01501 0.01433 0.00865 0.00936 1.09543 0.89590 0.27187 0.26631 0.24661 0.87694 0.62248 0.61214 0.57289 0.62707 0.45538 0.36492 0.27296 -0.20470 -0.05266 -0.03339 -0.16343 0.01164 0.01189 0.01649 0.00781 0.00699 1.09596 0.89532 0.22271 0.21301 0.29566 0.94411 0.52498 0.51095 0.65828 0.81629 0.30163 0.16120 0.23922 -0.22024 0.02253 0.03967 0.05755 0.01244 0.01151 0.01865 0.01018 0.00968 1.09534 0.89588 0.27021 0.26059 0.26536 0.86795 0.62418 0.60469 0.60921 0.61799 0.42999 0.32640 0.30135 -0.16750 0.01477 0.09988 0.01318 0.00960 0.00864 0.01426 0.00741 0.00675 1.13247 0.85446 0.10374 0.17266 0.20046 0.64326 0.24250 0.32614 0.33248 0.25447 0.05272 0.03344 0.10057 -0.07498 0.00588 -0.00165 -0.00820 0.08679 0.06635 0.11015 0.03440 0.03691 0.25684 0.36569 -0.12819 -0.01888 0.00942 0.01546 0.01289 1.10438 0.88485 0.21784 0.17794 0.24114 0.74504 0.52777 0.45024 0.56882 0.52518 0.27864 0.15301 0.34971 0.14176 0.00150 -0.01866 0.00993 0.01249 0.00862 0.00346 0.01072 0.01873 0.26677 0.46247 0.00109 0.00299 0.00559 0.00325 0.01366 0.26706 0.46166 0.00940 -0.00772 0.01096 0.00320 0.00834 0.26697 0.46006 -0.00522 -0.01346 0.00729 0.00967 0.00539 1.07785 0.91684 0.40038 0.41466 0.36352 1.08205 0.80020 0.82320 0.75514 0.86484 0.59773 0.60157 0.40004 -0.22821 0.01712 0.01229 0.01366 0.00265 0.00125 0.00120 0.00004 0.00004 1.07785 0.91684 0.39504 0.37763 0.40617 1.08099 0.79272 0.77254 0.81266 0.86825 0.58008 0.47200 0.55892 -0.22435 0.01694 0.00441 0.01232 0.00062 0.00050 0.00156 0.00117 0.00117 1.10446 0.88331 0.19287 0.21110 0.26144 0.77467 0.46802 0.46754 0.46762 0.35199 0.29623 0.22541 0.02408 0.48086 0.07441 0.18284 0.18194 0.01994 0.01838 0.01658 0.00479 0.00508 1.09611 0.89474 0.20463 0.22567 0.29475 0.95420 0.46876 0.50204 0.61295 0.98346 0.33476 0.32400 0.29482 0.03408 -0.03381 -0.05509 -0.05176 0.01254 0.00988 0.01081 0.00261 0.00269</matrix>
                     </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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C N N N B H C H H H F F C N</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.981971 -0.631709 0.218450 0.158706 -0.176132 0.294960 0.486776 -0.413124 0.244185 0.247106 0.269304 0.081942 0.073961 -0.713566 -0.122829</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="11">1 2 3 4 5 6 8 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">C C N N N B C F F C N</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.981971 -0.631709 0.218450 0.158706 0.310643 0.294960 0.347471 0.081942 0.073961 -0.713566 -0.122829</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">60.441 -21.030 90.116 3.064 11.438 103.395</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">61.682 -17.139 87.862 1.306 15.364 109.490</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">-20.5636 -0.0006 0.0004 0.0007 18.9321 44.2040 70.6912 100.1572 123.3273</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">66.1786 99.9848 122.5185 147.4134 169.9085 210.0674 296.4454 320.2614 336.0646 422.2871 494.3382 570.4372 596.3179 618.7946 643.9687 722.1977 762.4227 767.1052 827.4020 1058.0374 1109.3596 1162.3730 1188.2062 1272.9805 1296.5620 1375.2071 1425.4676 1444.7052 1458.1096 1479.4541 1501.0678 1507.3459 1545.9705 1658.4281 2419.5033 3097.3505 3195.9964 3221.1372 3614.6073</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">14.8493 10.8583 2.6201 2.0404 2.5344 8.3332 4.7437 8.1717 6.4762 6.3845 8.8389 10.6249 6.5714 11.4843 10.0729 10.1946 7.9822 6.7885 1.1588 7.9379 1.7290 1.3405 5.4922 4.6899 3.3703 7.8018 3.0614 2.3380 6.2402 1.1350 1.9278 1.1934 2.7601 5.3585 12.6497 1.0309 1.1085 1.1078 1.0856</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0383 0.0640 0.0232 0.0261 0.0431 0.2167 0.2456 0.4938 0.4309 0.6708 1.2726 2.0370 1.3768 2.5909 2.4611 3.1328 2.7338 2.3536 0.4674 5.2355 1.2537 1.0671 4.5685 4.4777 3.3382 8.6932 3.6651 2.8750 7.8168 1.4636 2.5593 1.5976 3.8866 8.6834 43.6299 5.8273 6.6709 6.7724 8.3571</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.8455 3.9936 0.9153 1.6895 3.0543 5.6851 12.5851 13.6768 7.5444 1.6849 0.4933 16.5907 7.9819 36.9426 12.9082 3.2944 36.0858 26.1035 92.1126 64.8171 16.6350 0.2276 157.6808 1.3163 206.9104 124.7112 50.2222 131.5600 294.0661 42.5986 24.8849 25.6344 39.4423 58.1111 2.3021 0.5548 1.3658 2.9812 315.5103</array>
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                             dictRef="cc:moi.eigenvectors"
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.599721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.380908</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.236632e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.625927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.441250</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.441722e+03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.645149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">6.090681</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.365786e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.563227</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.296879</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.261261e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.417075</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.960351</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.224036e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.350318</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.806636</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.196453e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.293258</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.675251</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.178720e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.252173</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.580649</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.156953e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.195770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.450777</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.131437e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.118716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.273355</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.127099e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.104141</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.239793</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.124619e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.095584</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.220091</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.114984e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.060637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.139621</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.110137e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.041934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.096556</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106809e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.028609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.065875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105962e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.025151</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.057912</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105317e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022498</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.051803</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.773588e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.888510</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.163965</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.921468e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.964480</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.733723</scalar>
                     </list>
                  </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">11.9589 6.0826 -1.7692</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.5331</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.2404 -37.0332 -65.1676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5240 -4.6068 -5.1032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2400 4.4472 -23.6872 8.5240 -4.6068 -5.1032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-368.2952 -120.8725 -230.8140 -138.1883 -47.1191 -71.4950 -177.8014 -98.5133 -82.8503 -8.0469</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2639.0588 -1076.6454 -1321.7128 -256.9161 -598.3505 -207.2816 -261.4642 -705.6565 -312.0326 -711.4185 -727.5877 -501.8677 -66.9274 -239.0056 -182.1270</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">-598.2075508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.202E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.213E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1007542</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.1104737</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-598.097077</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-598.0961329</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-598.1426646</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.3044422,3.3064179,-17.6108601,6.3374156,-3.4250255,-3.7940777</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H4B1F2N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7077855 0.472915 -2.6569962</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="135"
                         units="nonsi:unknown">0.2223438 -0.0381201 -0.074735 -0.0095637 0.2942267 0.1925621 0.0134788 0.0354888 0.4106208 -0.1765666 0.2529106 -0.0360203 0.1910146 -0.3709564 0.0217856 -0.2442395 0.3944472 -0.183331 -0.0411034 0.1011621 0.0495535 0.1016219 -0.1841815 -0.0178978 0.0860802 -0.0830476 0.2232751 -0.0274227 -0.0466217 -0.1103871 -0.0532569 0.090455 0.0581544 -0.1392531 0.1219992 -0.4538215 -0.1067673 0.1122469 0.126316 0.1287417 -0.3599708 -0.1825383 0.1819086 -0.282112 0.0570048 1.2783508 -0.7333986 0.1673953 -0.6943521 2.1537801 0.0517257 0.321481 -0.2242374 1.9026367 0.3381337 -0.0273379 -0.0726513 -0.0229536 0.4201284 0.1405674 -0.0636167 0.1254708 0.3819848 0.2382027 -0.1815869 0.0489219 -0.16538 0.4137208 -0.1047812 0.0145163 -0.0519935 0.0993206 0.130725 0.0320364 0.0102113 0.0137618 0.0812645 -0.0578235 -0.0207522 -0.008482 0.0604685 0.0967313 0.0182036 0.0291271 -0.0084334 0.0405889 0.0681706 0.0486266 0.0437837 0.0773141 0.0134186 0.0011315 -0.0451738 0.0301156 0.0672765 0.0074433 -0.0399117 -0.0126172 0.1277351 -0.3820907 0.1233567 -0.1452884 0.1070504 -0.4723761 0.0131697 -0.2221079 0.1425333 -1.0399932 -0.479159 0.3660604 0.0642396 0.3676335 -1.0482397 -0.2039163 0.0688353 -0.2116133 -0.5353876 0.1394561 0.0286965 0.0077399 0.0223053 0.0714343 -0.0841659 0.0137008 -0.0851473 -0.0819503 -0.2442524 -0.0087394 -0.0192485 -0.008305 -0.1971507 0.0975443 -0.0187464 0.0955274 -0.0458769</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">60.4412465|-21.0302792|90.1159703|3.0641748|11.4383725|103.3953565</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.56052148"
                        y3="1.61379018"
                        z3="1.18365699">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000030917 0.000024982 0.000013417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000059378 -0.000020473 0.000036446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012404 -0.000015305 0.000027483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018930 0.000000390 -0.000023965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000046058 0.000029268 0.000000369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018087 0.000049642 -0.000043875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000709 0.000003602 -0.000017833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016668 -0.000002852 0.000002577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008695 0.000005043 0.000017564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001603 -0.000004214 0.000018351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006088 0.000003254 0.000018438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015084 -0.000012818 0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012023 -0.000007341 -0.000031673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003594 -0.000033834 -0.000017099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005993 -0.000019346 -0.000000342</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.1583167"
                        y3="0.42747468"
                        z3="0.81822508"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.06011127"
                        y3="2.15697539"
                        z3="0.03672235"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.3069672"
                        y3="1.40770878"
                        z3="-0.99477443"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.95554309"
                        y3="0.38485551"
                        z3="-0.52224491"/>
                  <atom elementType="B"
                        id="a6"
                        x3="3.90448961"
                        y3="-0.68061508"
                        z3="1.64619872"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.24886842"
                        y3="-0.34010237"
                        z3="-1.16998499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33270967"
                        y3="3.42282747"
                        z3="-0.11643841"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.99614126"
                        y3="3.47831983"
                        z3="-1.14781197"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.48410701"
                        y3="3.41758724"
                        z3="0.56545462"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.00972858"
                        y3="4.24409021"
                        z3="0.11372905"/>
                  <atom elementType="F"
                        id="a12"
                        x3="4.06179602"
                        y3="-0.5205233"
                        z3="2.93066504"/>
                  <atom elementType="F"
                        id="a13"
                        x3="4.35133544"
                        y3="-1.73589512"
                        z3="1.01220741"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42763473"
                        y3="2.23754926"
                        z3="2.449147"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.3097937"
                        y3="2.76099928"
                        z3="3.46483974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.87740639999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H4BF2N4/c1-11-3(2-8)4(5(6)7)9-10-11/h9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,14,1,2,6,12,13,15,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,10.2/rA:15nC3C3NN2NBHCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;/rC:2.5605,1.6138,1.1837;3.1583,.4275,.8182;2.0601,2.157,.0367;2.307,1.4077,-.9948;2.9555,.3849,-.5222;3.9045,-.6806,1.6462;3.2489,-.3401,-1.17;1.3327,3.4228,-.1164;.9961,3.4783,-1.1478;.4841,3.4176,.5655;2.0097,4.2441,.1137;4.0618,-.5205,2.9307;4.3513,-1.7359,1.0122;2.4276,2.2375,2.4491;2.3098,2.761,3.4648;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
