<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000061105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.5478"
                        y3="1.4443"
                        z3="-0.4366"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5482"
                        y3="-1.4441"
                        z3="-0.4364"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.7252"
                        y3="-1.4435"
                        z3="-0.0385"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.7255"
                        y3="1.4434"
                        z3="-0.0383"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.5271"
                        y3="0.0001"
                        z3="1.4243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6176"
                        y3="0.0000"
                        z3="0.0663"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7900"
                        y3="-0.0002"
                        z3="-0.5408"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7563"
                        y3="0.0000"
                        z3="-1.6348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="C 2 H 1 Cl 4 F 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.83180319999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17953.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000061105.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000061105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">1 2 3 4 5 6 7 8</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">35 35 35 35 19 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">3 3 3 3 1 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">6 6 7 7 6 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">1.79 1.79 1.7917 1.7921 1.361 1.5329 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">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="12">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 2 2 5 3 3 3 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">2 5 7 5 7 7 4 6 8 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="12">107.5703 108.3499 111.4697 108.3513 111.4722 109.5179 107.3269 111.6152 107.244 111.6032 107.2288 111.5662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">D1 D2 D3 D4 D5 D6 D7 D8 D9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 1 1 2 2 2 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">3 4 8 3 4 8 3 4 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="9">179.9402 59.8436 -60.0943 -59.8424 -179.9391 60.123 60.0506 -60.0461 -179.984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1830 NPrTT= 8147 LenC2= 1594 LenP2D= 4954.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 104 RedAO= T EigKep= 7.04D-03 NBF= 104</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 38</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="18">0.00330 0.06018 0.07787 0.08480 0.08829 0.13993 0.18209 0.23416 0.24387 0.25000 0.25024 0.26766 0.26883 0.26919 0.28381 0.34189 0.36448 0.51914</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-9.02868034D-06 EMin= 3.30200919D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146896 0.00000224 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000233 0.00000118 0.00000118</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="28">R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="28">3.51765 3.51768 3.50742 3.50760 2.66198 2.92522 2.07270 1.89382 1.89161 1.91970 1.89159 1.91969 1.94632 1.91385 1.93652 1.87609 1.93645 1.87599 1.92301 -3.11800 1.03308 -1.04238 -1.03307 3.11801 1.04255 1.06605 -1.06606 -3.14152</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="28">0.00007 0.00007 0.00021 0.00019 -0.00095 -0.00105 -0.00009 -0.00017 -0.00005 0.00008 -0.00005 0.00008 0.00009 -0.00016 0.00026 -0.00027 0.00027 -0.00027 0.00014 0.00014 -0.00003 0.00005 0.00003 -0.00013 -0.00005 0.00008 -0.00008 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="28">0.00083 0.00083 0.00052 0.00049 -0.00023 -0.00315 -0.00027 0.00055 0.00005 -0.00020 0.00005 -0.00020 -0.00022 -0.00014 -0.00032 0.00019 -0.00031 0.00020 0.00041 -0.00052 0.00009 -0.00023 -0.00010 0.00051 0.00019 -0.00031 0.00030 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="28">0.00045 0.00044 0.00109 0.00103 -0.00168 -0.00256 -0.00014 -0.00224 -0.00020 0.00053 -0.00020 0.00052 0.00145 0.00003 0.00200 -0.00261 0.00203 -0.00257 0.00082 0.00251 -0.00032 0.00106 0.00041 -0.00242 -0.00104 0.00145 -0.00138 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="28">0.00128 0.00127 0.00161 0.00152 -0.00192 -0.00571 -0.00041 -0.00169 -0.00015 0.00032 -0.00014 0.00032 0.00123 -0.00012 0.00168 -0.00242 0.00172 -0.00237 0.00123 0.00199 -0.00024 0.00083 0.00031 -0.00191 -0.00085 0.00115 -0.00108 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="28">3.51893 3.51895 3.50903 3.50912 2.66007 2.91952 2.07230 1.89213 1.89146 1.92003 1.89145 1.92001 1.94755 1.91373 1.93820 1.87366 1.93817 1.87362 1.92424 -3.11601 1.03284 -1.04155 -1.03276 3.11609 1.04170 1.06719 -1.06714 -3.14153</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">0.001052 0.000302 0.003549 0.001469</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.219478e-06</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="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">6 6 7 7 6 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">1.8615 1.8615 1.856 1.8561 1.4087 1.548 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0009|-DE/DX =   -0.0011|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="12">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 2 2 5 3 3 3 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="12">2 5 7 5 7 7 4 6 8 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="12">108.5078 108.3811 109.9907 108.3803 109.9902 111.5159 109.6554 110.9542 107.4918 110.9503 107.4863 110.1803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">D1 D2 D3 D4 D5 D6 D7 D8</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 1 1 2 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">3 4 8 3 4 8 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="8">-178.6482 59.191 -59.724 -59.1906 178.6486 59.7336 61.08 -61.0809</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.5478"
                                 y3="1.4443"
                                 z3="-0.4366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.5482"
                                 y3="-1.4441"
                                 z3="-0.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.7252"
                                 y3="-1.4435"
                                 z3="-0.0385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.7255"
                                 y3="1.4434"
                                 z3="-0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.5271"
                                 y3="0.0001"
                                 z3="1.4243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6176"
                                 y3="0.0000"
                                 z3="0.0663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7900"
                                 y3="-0.0002"
                                 z3="-0.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.7563"
                                 y3="0.0000"
                                 z3="-1.6348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 1 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.83180319999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 2.888400 0.000000 4.382967 3.297495 0.000000 3.297444 4.383292 2.886900 0.000000 2.567195 2.567209 3.049036 3.049020 0.000000 1.790023 1.790014 2.753795 2.753990 1.361012 0.000000 2.750045 2.750077 1.791653 1.792107 2.365665 1.532941 0.000000 2.971626 2.971920 2.360219 2.360416 3.317410 2.186628 1.094519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4547224 1.1210902 0.7360991</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.12885 -10.05313 -9.22639 -9.22635 -9.21599 -9.21592 -7.05280 -7.05278 -7.04257 -7.04251 -7.03792 -7.03790 -7.03747 -7.03746 -7.02743 -7.02737 -7.02705 -7.02699 -1.19072 -0.89707 -0.85421 -0.80614 -0.78021 -0.68220 -0.59196 -0.51908 -0.50929 -0.49899 -0.45075 -0.42915 -0.38398 -0.37364 -0.33405 -0.32349 -0.31483 -0.31220 -0.30424 -0.29623 -0.29256 -0.27545</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.07702 -0.07304 -0.04756 0.01675 0.03708 0.09861 0.12644 0.25947 0.26572 0.28991 0.30111 0.30245 0.34036 0.44662 0.54245 0.56350 0.57622 0.57828 0.61343 0.63396 0.64580 0.66411 0.67175 0.69075 0.72303 0.77507 0.81627 0.86578 0.87269 0.89683 0.95297 0.96258 0.98201 1.04635 1.14973 1.85428 5.81002 5.82597 5.83779 5.84828 5.85172 5.85217 5.85584 5.86844 5.87684 5.87799 5.89467 5.92585 8.45652 8.63200 8.68405 8.79132 22.30689 22.47755 52.91880 217.31850 217.50825 217.57419 217.69614</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="104">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="104">-100.74591 -100.74590 -100.73586 -100.73581 -24.33062 -10.12885 -10.05313 -9.22639 -9.22635 -9.21599 -9.21592 -7.05280 -7.05278 -7.04257 -7.04251 -7.03792 -7.03790 -7.03747 -7.03746 -7.02743 -7.02737 -7.02705 -7.02699 -1.19072 -0.89707 -0.85421 -0.80614 -0.78021 -0.68220 -0.59196 -0.51908 -0.50929 -0.49899 -0.45075 -0.42915 -0.38398 -0.37364 -0.33405 -0.32349 -0.31483 -0.31220 -0.30424 -0.29623 -0.29256 -0.27545 -0.07702 -0.07304 -0.04756 0.01675 0.03708 0.09861 0.12644 0.25947 0.26572 0.28991 0.30111 0.30245 0.34036 0.44662 0.54245 0.56350 0.57622 0.57828 0.61343 0.63396 0.64580 0.66411 0.67175 0.69075 0.72303 0.77507 0.81627 0.86578 0.87269 0.89683 0.95297 0.96258 0.98201 1.04635 1.14973 1.85428 5.81002 5.82597 5.83779 5.84828 5.85172 5.85217 5.85584 5.86844 5.87684 5.87799 5.89467 5.92585 8.45652 8.63200 8.68405 8.79132 22.30689 22.47755 52.91880 217.31850 217.50825 217.57419 217.69614</array>
                     <matrix cols="104"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="104">-0.00806 0.39710 0.00001 0.00000 0.00000 0.00000 0.00000 0.06959 -0.09385 -0.00026 -0.00014 0.00004 -0.00142 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00167 0.01208 0.01579 -0.02185 -0.01179 -0.01157 0.00755 0.00716 -0.00690 -0.00927 -0.00258 0.00099 -0.00082 0.00206 0.00001 0.00037 0.00072 0.00068 0.00022 -0.00057 -0.00006 0.00000 -0.00578 -0.00551 -0.00382 0.00477 0.00088 -0.00290 -0.00217 -0.00424 0.00696 -0.00316 -0.00599 0.00138 0.00060 -0.01330 -0.00428 0.01173 -0.00132 -0.00485 0.00248 -0.00260 0.00093 0.00209 -0.00554 0.00314 0.00245 -0.00080 -0.00903 -0.00071 0.01279 0.00967 0.00884 -0.00093 -0.00329 0.01548 -0.00155 0.00110 0.00074 -0.00003 -0.00028 0.00149 0.00325 0.00091 -0.00055 -0.00106 -0.00105 -0.00063 -0.00195 -0.00105 0.05633 -0.05161 -0.05451 0.05890 -0.00072 -0.00015 -0.00011 -0.76339 0.69406 0.75130 -0.81729 -0.01362 0.67104 0.00002 0.00000 0.00000 0.00001 0.00001 0.19613 -0.26447 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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="104">0.74387 1.22397 0.97472 1.01097 1.09798 0.89578 1.79698 1.78908 1.80150 0.22737 0.22819 0.22692 0.85493 0.75223 0.91274 0.80327 0.60122 0.91047 0.74387 1.22397 0.97472 1.01097 1.09798 0.89578 1.79697 1.78908 1.80150 0.22737 0.22819 0.22692 0.85485 0.75229 0.91276 0.80317 0.60131 0.91049 0.74386 1.22399 0.97448 1.01143 1.09388 0.90873 1.79642 1.78910 1.80205 0.22767 0.22829 0.22700 0.84504 0.75147 0.91910 0.81429 0.62067 0.89724 0.74386 1.22399 0.97448 1.01143 1.09387 0.90876 1.79641 1.78910 1.80205 0.22767 0.22829 0.22700 0.84497 0.75145 0.91905 0.81438 0.62090 0.89733 1.13101 0.86125 1.03087 0.90375 1.41987 1.41151 1.09191 0.46952 0.46061 0.27785 1.17466 0.81384 0.75454 0.68777 0.89372 0.82410 0.72344 0.11852 0.15343 0.11882 1.17446 0.81397 0.72701 0.81816 0.81813 0.76574 0.98967 0.06901 0.10638 0.30830 0.50266 0.13145</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0017 -0.1169 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1278 -0.0079 1.1357 -0.0017 -0.1169 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.0285 -0.0051 19.7423 -4.6029 -0.0048 8.7544 -1.1351 -0.0013 9.2223 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-912.5242 -659.1477 -170.7110 -0.0178 -16.9568 -0.0234 -0.0023 -25.0857 -0.0009 -246.4928 -181.4964 -143.6332 0.0017 1.2727 -0.0070</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.552432"
                                 y3="1.510918"
                                 z3="-0.464506">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.552721"
                                 y3="-1.510668"
                                 z3="-0.464443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 y3="-1.517339"
                                 z3="-0.047941">
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                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.748522"
                                 y3="1.517091"
                                 z3="-0.047917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.553644"
                                 y3="0.000071"
                                 z3="1.490704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.613157"
                                 y3="0.000056"
                                 z3="0.0833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.801665"
                                 y3="-0.000098"
                                 z3="-0.544763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.729797"
                                 y3="-0.000033"
                                 z3="-1.639234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 1 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.83180319999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 3.021586 0.000000 4.498723 3.327171 0.000000 3.327144 4.498780 3.034430 0.000000 2.665161 2.665162 3.157337 3.157320 0.000000 1.861460 1.861475 2.809992 2.810008 1.408662 0.000000 2.798461 2.798464 1.856048 1.856141 2.445402 1.547962 0.000000 2.978511 2.978596 2.423164 2.423171 3.382859 2.184182 1.096828 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3236731 1.0905975 0.6991518</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 102 102 102 102 102 MxSgAt= 8 MxSgA2= 8.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1830 NPrTT= 8147 LenC2= 1590 LenP2D= 4912.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 104 RedAO= T EigKep= 8.16D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 102 102 102 102 102 MxSgAt= 8 MxSgA2= 8.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.25821017799</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.25666209606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001548081932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.30760966078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050947564717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.32974607665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022136415875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33479052890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005044452241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33543918864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000648659745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33544605757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006868934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33544720341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001145839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578238824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335184826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578258974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578256162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578261401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578261564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578261566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578261568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33578261568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2016.33578262</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.011066090741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.085892545241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.409870302440e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=15888218.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52262 IEndB=       52262 NGot=   939524096 MDV=   924563305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563305 LenY=   924552048</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.28706970e-02 -5.50456911e-04 -6.84041271e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="8">1 2 3 4 5 6 7 8</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="8">17 17 17 17 9 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012629511 0.028686801 -0.010213410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012634978 -0.028690387 -0.010208979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011342933 -0.028744047 0.006447438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011270072 0.028622653 0.006406260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733469 -0.000002838 0.042847432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011862438 0.000013404 -0.016036320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007452400 0.000112486 -0.017645901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004492023 0.000001928 -0.001596521</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042847432</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016818181</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34628130442</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630180022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020495808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34629551784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006282381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630580198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010284137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630592037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630593512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630593517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630593518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34630593518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2016.34630594</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.010467242506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.047600999386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.391166783225e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=15888218.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52262 IEndB=       52262 NGot=   939524096 MDV=   924563305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563305 LenY=   924552048</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array dataType="xsd:string" dictRef="x:label" size="104">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="104">-100.747765 -100.747763 -100.738730 -100.738717 -24.331445 -10.137308 -10.064194 -9.226527 -9.226494 -9.217298 -9.217267 -7.053289 -7.053286 -7.044204 -7.044190 -7.038215 -7.038213 -7.037818 -7.037814 -7.028932 -7.028918 -7.028509 -7.028496 -1.167223 -0.876847 -0.831043 -0.795344 -0.774349 -0.685672 -0.590515 -0.505302 -0.500879 -0.487806 -0.441124 -0.422283 -0.379015 -0.369973 -0.330775 -0.318888 -0.312491 -0.311369 -0.305113 -0.298252 -0.294445 -0.279543 -0.109101 -0.098052 -0.079888 -0.009258 0.007771 0.088448 0.115346 0.264398 0.264580 0.282766 0.291578 0.306768 0.332295 0.447413 0.540839 0.559766 0.571856 0.580465 0.621467 0.632524 0.642277 0.660158 0.674794 0.689511 0.721886 0.771132 0.817158 0.863672 0.864721 0.898209 0.952238 0.953474 0.968060 1.015292 1.119971 1.816093 5.806079 5.824045 5.824167 5.841428 5.847002 5.853549 5.861203 5.864040 5.870354 5.891967 5.896112 5.923102 8.450593 8.608980 8.671586 8.740756 22.293954 22.460620 52.898268 217.310038 217.476416 217.555610 217.631524</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="104">137.016881 137.016907 137.016998 137.017000 37.167215 15.963498 15.958894 21.398166 21.398142 21.398410 21.398414 20.478030 20.478102 20.478284 20.478304 20.498005 20.498005 20.498394 20.498483 20.498214 20.498244 20.498827 20.498829 3.602127 2.277379 2.730541 3.034329 3.268458 2.664978 2.560326 1.793976 2.385059 2.242578 1.983914 2.349702 2.951855 2.964396 2.393166 2.402303 2.461999 2.411532 2.514237 2.518049 2.374623 2.697849 3.097439 2.792848 2.976218 2.683288 2.912629 1.901631 1.724330 1.662589 2.272201 2.009677 1.620131 1.876215 1.857335 3.180991 3.081185 3.417251 3.231516 3.283372 2.995026 3.278859 3.254691 3.233049 3.145472 3.147466 3.191468 3.411120 3.069505 3.117478 3.795401 3.146217 3.595413 3.762205 3.389226 3.796636 2.941049 6.358117 16.525512 16.551195 16.524270 16.525381 16.514714 16.519224 16.536765 16.528357 16.587505 16.560695 16.548569 16.512845 34.699617 34.745162 34.796502 34.817439 57.403049 57.381014 135.441537 561.526953 561.707501 561.795360 561.879396</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.010467242506D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT126.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jun  4 07:48:15 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl Cl Cl Cl F C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.147812 0.147803 0.125301 0.125012 -0.058135 -0.262855 -0.590827 0.365891</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.13731 -10.06419 -9.22653 -9.22649 -9.21730 -9.21727 -7.05329 -7.05329 -7.04420 -7.04419 -7.03822 -7.03821 -7.03782 -7.03781 -7.02893 -7.02892 -7.02851 -7.02850 -1.16722 -0.87685 -0.83104 -0.79534 -0.77435 -0.68567 -0.59051 -0.50530 -0.50088 -0.48781 -0.44112 -0.42228 -0.37901 -0.36997 -0.33078 -0.31889 -0.31249 -0.31137 -0.30511 -0.29825 -0.29445 -0.27954</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.10910 -0.09805 -0.07989 -0.00926 0.00777 0.08845 0.11535 0.26440 0.26458 0.28277 0.29158 0.30677 0.33230 0.44741 0.54084 0.55977 0.57186 0.58047 0.62147 0.63252 0.64228 0.66016 0.67479 0.68951 0.72189 0.77113 0.81716 0.86367 0.86472 0.89821 0.95224 0.95347 0.96806 1.01529 1.11997 1.81609 5.80608 5.82404 5.82417 5.84143 5.84700 5.85355 5.86120 5.86404 5.87035 5.89197 5.89611 5.92310 8.45059 8.60898 8.67159 8.74076 22.29395 22.46062 52.89827 217.31004 217.47642 217.55561 217.63152</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="104">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="104">-100.74776 -100.74776 -100.73873 -100.73872 -24.33145 -10.13731 -10.06419 -9.22653 -9.22649 -9.21730 -9.21727 -7.05329 -7.05329 -7.04420 -7.04419 -7.03822 -7.03821 -7.03782 -7.03781 -7.02893 -7.02892 -7.02851 -7.02850 -1.16722 -0.87685 -0.83104 -0.79534 -0.77435 -0.68567 -0.59051 -0.50530 -0.50088 -0.48781 -0.44112 -0.42228 -0.37901 -0.36997 -0.33078 -0.31889 -0.31249 -0.31137 -0.30511 -0.29825 -0.29445 -0.27954 -0.10910 -0.09805 -0.07989 -0.00926 0.00777 0.08845 0.11535 0.26440 0.26458 0.28277 0.29158 0.30677 0.33230 0.44741 0.54084 0.55977 0.57186 0.58047 0.62147 0.63252 0.64228 0.66016 0.67479 0.68951 0.72189 0.77113 0.81716 0.86367 0.86472 0.89821 0.95224 0.95347 0.96806 1.01529 1.11997 1.81609 5.80608 5.82404 5.82417 5.84143 5.84700 5.85355 5.86120 5.86404 5.87035 5.89197 5.89611 5.92310 8.45059 8.60898 8.67159 8.74076 22.29395 22.46062 52.89827 217.31004 217.47642 217.55561 217.63152</array>
                        <matrix cols="104"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="104">0.39448 0.04628 0.00001 0.00000 0.00000 0.00000 0.00000 -0.08475 -0.08044 -0.00020 -0.00024 -0.00114 0.00060 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00134 0.01220 0.01628 -0.02176 -0.01266 0.01207 0.00756 0.00710 -0.00492 -0.00826 -0.00240 0.00107 -0.00089 0.00195 -0.00010 -0.00003 -0.00066 0.00079 0.00020 -0.00039 -0.00005 -0.00006 -0.00557 -0.00509 -0.00335 0.00431 0.00030 -0.00236 -0.00198 -0.00429 0.00585 -0.00414 0.00208 -0.00633 -0.00011 -0.01375 -0.00515 0.01227 -0.00120 -0.00565 -0.00147 -0.00222 0.00081 0.00252 -0.00591 0.00234 0.00334 -0.00066 -0.00881 0.00215 0.01247 0.00906 -0.00488 0.00578 0.00763 0.01371 -0.00202 0.00080 0.00070 -0.00001 -0.00049 -0.00056 0.00034 0.00018 -0.00091 -0.00188 0.00334 -0.00117 -0.00214 -0.00093 0.05700 -0.05274 -0.05383 0.05786 -0.00059 -0.00025 -0.00007 -0.77331 0.70854 0.74156 -0.80419 0.66661 0.07821 0.00002 0.00001 0.00000 0.00001 0.00001 -0.23883 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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0025 -0.0002 -1.7983</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7983</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.1952 -67.4673 -66.6730</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0005 -0.0379 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4168 0.3112 1.1055 -0.0005 -0.0379 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.1440 -0.0008 21.0892 -4.6638 -0.0011 9.2513 -1.5897 -0.0003 9.4774 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-931.2392 -714.5580 -180.1613 0.0058 -17.6348 -0.0014 0.0007 -25.6495 0.0031 -257.6392 -186.2059 -155.3798 0.0021 1.8539 0.0004</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">-2016.3463059</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.765E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.832E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.053319,0.2313944,0.8219245,-0.0003532,-0.0281542,-0.0000453</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H1Cl4F1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0009854 -0.0000962 -0.7074949</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.5524325"
                        y3="1.51091834"
                        z3="-0.46450623">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000108878 0.000001231 -0.000031004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000107980 -0.000000179 -0.000030795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000180517 -0.000177536 -0.000124302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000173465 0.000162513 -0.000128117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000072909 0.000000026 -0.000938529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001244715 -0.000002854 0.000575519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.001498498 0.000019362 0.000611017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000189568 -0.000002563 0.000066210</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5527208"
                        y3="-1.51066759"
                        z3="-0.46444347"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.74827108"
                        y3="-1.51733866"
                        z3="-0.04794095"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.74852203"
                        y3="1.51709111"
                        z3="-0.04791691"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.55364382"
                        y3="0.00007143"
                        z3="1.49070433"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.61315741"
                        y3="0.0000562"
                        z3="0.08330042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80166482"
                        y3="-0.00009828"
                        z3="-0.54476311"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.72979659"
                        y3="-0.00003254"
                        z3="-1.63923408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.83180319999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000061105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2HCl4F)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.55243"
                        y3="1.51092"
                        z3="-0.46451"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.55272"
                        y3="-1.51067"
                        z3="-0.46444"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.74827"
                        y3="-1.51734"
                        z3="-0.04794"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.74852"
                        y3="1.51709"
                        z3="-0.04792"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.55364"
                        y3="0.00007"
                        z3="1.4907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.61316"
                        y3="0.00006"
                        z3="0.0833"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80167"
                        y3="-0.0001"
                        z3="-0.54476"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7298"
                        y3="-0.00003"
                        z3="-1.63923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="C 2 H 1 Cl 4 F 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.83180319999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27521.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000061105-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000061105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">1 2 3 4 5 6 7 8</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">35 35 35 35 19 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="8">3 3 3 3 1 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="8">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001458 0.000479 0.003166 0.001431</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.736936e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">629.6206959347</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.552432"
                                 y3="1.510918"
                                 z3="-0.464506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.552721"
                                 y3="-1.510668"
                                 z3="-0.464443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.748271"
                                 y3="-1.517339"
                                 z3="-0.047941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.748522"
                                 y3="1.517091"
                                 z3="-0.047917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.553644"
                                 y3="0.000071"
                                 z3="1.490704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.613157"
                                 y3="0.000056"
                                 z3="0.0833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.801665"
                                 y3="-0.000098"
                                 z3="-0.544763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.729797"
                                 y3="-0.000033"
                                 z3="-1.639234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 1 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.83180319999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 3.021586 0.000000 4.498723 3.327171 0.000000 3.327143 4.498780 3.034430 0.000000 2.665161 2.665162 3.157337 3.157320 0.000000 1.861460 1.861475 2.809992 2.810007 1.408662 0.000000 2.798461 2.798465 1.856048 1.856140 2.445401 1.547961 0.000000 2.978511 2.978597 2.423163 2.423171 3.382859 2.184182 1.096828 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2HCl4F</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.612066"
                                 y3="-1.510867"
                                 z3="-0.269473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.612258"
                                 y3="1.510719"
                                 z3="-0.269423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.708484"
                                 y3="1.51729"
                                 z3="-0.062782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.708642"
                                 y3="-1.51714"
                                 z3="-0.062742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="0.491429"
                                 y3="-0.000035"
                                 z3="1.618552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.639942"
                                 y3="-0.00003"
                                 z3="0.217741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.732271"
                                 y3="0.000075"
                                 z3="-0.49865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.591244"
                                 y3="0.000003"
                                 z3="-1.586374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 1 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.83180319999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3236731 1.0905977 0.6991518</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1830 NPrTT= 8147 LenC2= 1590 LenP2D= 4912.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 104 RedAO= T EigKep= 8.16D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 102 102 102 102 102 MxSgAt= 8 MxSgA2= 8.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.26057000143</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.23919704030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021372961128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.31781658033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078619540026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.33946301701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021646436681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34507583196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005612814951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34608739383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001011561873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34609743988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010046046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34609842499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000985111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633172374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233298749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633186611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633178491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633192268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633192413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633192422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633192425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2016.34633192425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2016.34633192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.010467136860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.047600771467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.391166606748e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=15888382.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52426 IEndB=       52426 NGot=   939524096 MDV=   924563141</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563141 LenY=   924551884</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=     8.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process      9 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523908 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=15837145.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 0 Test12= 9.83D-15 3.70D-09 XBig12= 1.42D+02 5.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 24 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 1 Test12= 9.83D-15 3.70D-09 XBig12= 2.26D+01 1.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 2 Test12= 9.83D-15 3.70D-09 XBig12= 2.77D-01 9.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 3 Test12= 9.83D-15 3.70D-09 XBig12= 1.17D-03 4.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 9.83D-15 3.70D-09 XBig12= 1.50D-06 1.70D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.83D-15 3.70D-09 XBig12= 2.53D-10 3.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.83D-15 3.70D-09 XBig12= 5.34D-14 3.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 132 with 27 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 58.81 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">60.396 0.003 81.095 -6.440 0.000 34.940</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">94.833 0.008 163.592 -19.579 0.000 58.655</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT113.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jun  4 07:48:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-100.74777 -100.74777 -100.73873 -100.73872 -24.33144 -10.13731 -10.06420 -9.22653 -9.22650 -9.21730 -9.21727 -7.05330 -7.05329 -7.04421 -7.04419 -7.03822 -7.03822 -7.03782 -7.03782 -7.02893 -7.02892 -7.02851 -7.02850 -1.16722 -0.87685 -0.83104 -0.79535 -0.77435 -0.68567 -0.59051 -0.50530 -0.50088 -0.48781 -0.44113 -0.42228 -0.37901 -0.36997 -0.33078 -0.31889 -0.31250 -0.31137 -0.30512 -0.29826 -0.29445 -0.27954</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.10910 -0.09805 -0.07989 -0.00926 0.00777 0.08845 0.11534 0.26439 0.26457 0.28277 0.29159 0.30676 0.33229 0.44740 0.54084 0.55976 0.57185 0.58046 0.62147 0.63252 0.64227 0.66015 0.67481 0.68951 0.72188 0.77113 0.81715 0.86367 0.86471 0.89822 0.95222 0.95347 0.96806 1.01531 1.11996 1.81610 5.80607 5.82404 5.82415 5.84140 5.84696 5.85353 5.86118 5.86401 5.87035 5.89197 5.89611 5.92309 8.45059 8.60898 8.67159 8.74076 22.29395 22.46062 52.89827 217.31003 217.47641 217.55561 217.63152</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl Cl Cl Cl F C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="8">0.104386 0.104370 0.089087 0.089034 -0.082300 -0.158126 -0.502936 0.356486</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">Cl Cl Cl Cl F C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.104386 0.104370 0.089087 0.089034 -0.082300 -0.158126 -0.146450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.38258076e-02 8.83528665e-05 -7.06158139e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.03964391e+01 2.56432567e-03 8.10948864e+01 -6.43984188e+00 2.70325623e-04 3.49398742e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4385 -0.0030 0.0006 0.0015 13.4197 15.1088 59.4820 148.3052 197.8903</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="18">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="18">59.4431 148.3041 197.8903 208.2837 252.5522 268.7272 323.7609 347.9945 405.1429 655.0399 692.2386 702.5041 767.6356 898.7046 1092.2695 1179.9824 1252.9023 3147.7062</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="18">26.8831 30.9469 16.2912 34.3629 22.8233 24.2262 18.1804 25.9450 19.5938 11.2191 7.4305 10.8816 10.4461 5.3665 12.1077 1.0738 1.2208 1.0884</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="18">0.0560 0.4010 0.3759 0.8783 0.8577 1.0308 1.1228 1.8512 1.8949 2.8362 2.0979 3.1640 3.6267 2.5538 8.5108 0.8809 1.1291 6.3536</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="18">0.0004 0.7002 1.1994 0.0193 0.4308 0.4498 2.4376 0.0857 4.3804 105.5189 7.1237 212.9134 66.2690 111.8032 63.8301 3.8527 2.1715 0.6778</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="8">17 17 17 17 9 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="432">-0.07 -0.07 0.35 0.07 -0.07 -0.35 -0.05 -0.06 0.46 0.05 -0.06 -0.46 0.00 0.36 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 0.41 0.00 0.45 0.06 0.16 -0.45 0.06 -0.16 0.41 0.07 0.08 -0.41 0.08 -0.08 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.08 0.07 0.01 0.08 -0.07 0.01 0.14 0.04 0.17 0.14 -0.04 0.17 -0.66 0.00 -0.31 -0.12 0.00 -0.26 -0.09 0.00 -0.25 -0.35 0.00 -0.28 0.45 0.20 -0.01 0.45 -0.20 -0.01 -0.44 -0.22 0.04 -0.44 0.22 0.04 -0.02 0.00 -0.07 0.04 0.00 -0.05 -0.06 0.00 -0.01 -0.10 0.00 -0.02 -0.18 0.14 -0.14 0.18 0.14 0.14 0.33 -0.25 0.02 -0.33 -0.25 -0.02 0.00 0.51 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 -0.44 0.00 0.05 0.38 -0.13 0.05 -0.38 -0.13 0.04 0.32 -0.07 0.04 -0.32 -0.07 -0.08 0.00 0.34 -0.18 0.00 0.31 -0.16 0.00 0.29 -0.04 0.00 0.31 0.12 -0.17 0.12 0.12 0.17 0.11 -0.12 0.36 0.01 -0.12 -0.36 0.01 0.22 0.00 -0.27 -0.01 0.00 -0.27 -0.28 0.00 -0.02 -0.58 0.00 -0.06 -0.27 0.28 0.24 0.27 0.28 -0.24 0.07 -0.09 -0.02 -0.07 -0.09 0.02 0.00 -0.74 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 -0.13 0.31 0.19 -0.13 -0.31 0.19 0.06 -0.07 0.01 0.06 0.07 0.01 0.45 0.00 -0.32 -0.10 0.00 -0.36 -0.13 0.00 -0.26 -0.28 0.00 -0.29 0.08 -0.07 -0.01 0.08 0.07 -0.01 0.10 -0.10 -0.03 0.10 0.10 -0.03 0.10 0.00 0.18 -0.52 0.00 0.02 -0.62 0.00 -0.07 -0.47 0.00 -0.05 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.06 0.06 -0.04 -0.06 0.06 0.06 0.00 0.24 -0.06 0.00 0.07 0.15 0.00 -0.64 0.28 0.00 -0.64 -0.05 0.06 0.00 0.05 0.06 0.00 -0.08 0.12 0.04 0.07 0.12 -0.04 0.00 0.04 0.00 0.00 -0.35 0.00 0.00 -0.77 0.00 0.00 -0.47 0.00 0.02 -0.07 -0.01 -0.02 -0.07 0.01 0.00 0.02 0.02 0.00 0.02 -0.02 0.00 -0.10 0.00 0.00 0.82 0.00 0.00 -0.37 0.00 0.00 -0.42 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.05 0.00 0.24 0.40 0.00 -0.30 -0.20 0.00 -0.01 -0.80 0.00 -0.10 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.24 0.48 0.00 0.65 -0.46 0.00 -0.22 0.01 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.04 0.00 0.08 0.10 0.00 0.00 -0.98 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 0.11 0.00 -0.99</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="8">17 17 17 17 9 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="8">34.96885 34.96885 34.96885 34.96885 18.99840 12.00000 12.00000 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">183.88164</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1363.43418 1654.81839 2581.32952</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 0.0023 0.0 1.0 0.0 -0.0023 0.0 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.06353 0.05234 0.03355</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.32367 1.09060 0.69915</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">75371.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="18">85.53 213.38 284.72 299.67 363.37 386.64 465.82 500.69 582.91 942.46 995.98 1010.75 1104.45 1293.03 1571.53 1697.73 1802.64 4528.84</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.028707</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.036676</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.037620</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">-0.005754</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-2016.317625</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2016.309656</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2016.308712</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-2016.352085</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">23.014</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">26.138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">91.287</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.534</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.144</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">21.237</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">20.176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">19.609</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.476</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.694</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.153</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.059</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.604</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.291</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.579</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.175</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.944</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.443026e+03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">2.646430</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">6.093629</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.709379e+16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">15.850878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">36.497996</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.523247e-11</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-11.281294</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-25.976138</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.347418e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.540852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.245359</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.136792e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.136060</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.313289</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.100841e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.003639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.008379</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.954239e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.020343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.046841</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.771859e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.112462</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.258953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.719640e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.142885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.329005</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.579311e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.237088</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.545916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.530868e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.275013</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.633241</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.438272e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.358256</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.824915</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.837828e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.923155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.428228</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.400998e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.603142</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.388785</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.195643e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.291465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.671123</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.162557e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.211005</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.485856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.157730e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.197914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.455713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.141966e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.152183</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.350414</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.137629e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.138709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.319390</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.126525e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.102175</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.235266</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.122926e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.089644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.206413</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.116489e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.066286</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.152629</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">0.980083e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.991263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.400563</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.863894e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.936460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.669205</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000061105</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1114 0.0002 -1.7949</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7983</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.1822 -67.4673 -67.0223</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0005 -0.1710 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2916 0.4233 0.8683 -0.0005 -0.1710 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.4191 0.0002 2.1683 1.8087 0.0007 3.1981 -0.7992 0.0000 3.2915 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-931.6669 -714.5585 -172.2073 0.0012 -4.5552 -0.0033 0.0012 1.9197 0.0001 -256.7988 -185.9173 -154.7750 -0.0006 -7.8032 -0.0004</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="59">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="45">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2016.3463319</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.281E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.79E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0287074</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0366757</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H1Cl4F1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0009773 -0.0000944 -0.7075161</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="72"
                         units="nonsi:unknown">-0.3419082 0.274578 -0.0937694 0.2278363 -0.5503954 0.1445808 -0.0398465 0.1262515 -0.1523102 -0.3420171 -0.2746324 -0.0937868 -0.2278823 -0.5503361 -0.1445481 -0.0398518 -0.1262209 -0.1523045 -0.2906678 0.237925 -0.0298005 0.167604 -0.4959842 0.0546079 -0.0312652 0.0982691 -0.0824257 -0.2907517 -0.2379515 -0.029806 -0.1676243 -0.4959584 -0.0546052 -0.0312739 -0.0982628 -0.0824588 -0.3270058 -0.0000016 -0.034809 -0.0000011 -0.2934524 -0.0000031 -0.117301 0.0000067 -0.8653431 0.998576 0.0000732 0.1847758 0.0000464 1.3731577 -0.0000275 0.2209132 -0.0000516 1.1781559 0.5792726 0.0000162 0.155646 0.0000186 1.0355725 -0.0000099 0.0571341 0.0000083 0.132257 0.0145021 -0.000007 -0.0584502 0.0000023 -0.0226038 0.0000051 -0.018509 -0.0000002 0.0244294</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">59.4804414|0.0033215|81.0948862|7.9969163|-0.0007397|35.8558721</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="300">0.06790191 -0.05192758 0.11769864 0.02040720 -0.02949683 0.03962477 0.00431946 0.00440167 -0.00001971 0.06791854 -0.00440974 -0.03679623 -0.00098704 0.05193512 0.11767556 -0.00001934 0.00098876 0.00470017 0.02040942 0.02948780 0.03962167 -0.00212356 0.00002481 0.00164452 -0.00703689 0.00089508 -0.00061813 0.07222520 0.00003986 0.00237675 -0.00118710 -0.00080183 0.00242216 -0.00025736 -0.05844130 0.12533734 0.00111193 -0.00096188 0.00085736 -0.00106518 -0.00009554 0.00075454 0.02162675 -0.03284976 0.03376991 -0.00703801 -0.00089369 -0.00061851 -0.00212334 -0.00002392 0.00164468 0.00530677 0.00298231 0.00169345 0.07222931 0.00080350 0.00242223 0.00025743 -0.00003897 0.00237693 0.00118685 -0.00298867 -0.03669807 -0.00139640 0.05842313 0.12528081 -0.00106549 0.00009555 0.00075465 0.00111205 0.00096176 0.00085731 0.00169365 0.00139599 0.00477531 0.02162377 0.03283329 0.03376787 0.00023527 0.00793511 -0.01680439 0.00023213 -0.00793734 -0.01680881 0.00068425 -0.00081757 0.00110214 0.00068402 0.00081760 0.00110291 0.05436742 0.00840240 -0.00675081 0.02508691 -0.00840433 -0.00674956 -0.02508425 -0.00033005 0.00148257 -0.00137011 0.00032970 0.00148227 0.00137033 0.00000059 0.05448810 -0.01194006 0.01758817 -0.02329394 -0.01194309 -0.01758679 -0.02329232 0.00058876 -0.00080095 0.00195338 0.00058864 0.00080042 0.00195332 0.00623454 0.00000343 0.30072696 -0.04953977 0.03424990 -0.00587821 -0.04954919 -0.03424910 -0.00587661 -0.01642280 0.00871487 0.00225800 -0.01642773 -0.00871589 0.00225749 -0.05188526 0.00000128 0.01354310 0.32958197 0.02309539 -0.06366743 0.00662746 -0.02309536 -0.06365094 -0.00662231 0.02411065 -0.01638834 -0.00159159 -0.02410808 -0.01638332 0.00159035 0.00000097 -0.04640543 -0.00000392 -0.00001595 0.23717894 -0.00198157 0.00686690 -0.02575272 -0.00198118 -0.00686267 -0.02575129 -0.01013040 0.00699955 -0.00019428 -0.01013040 -0.00699734 -0.00019535 -0.00780167 -0.00000241 -0.21924859 -0.04348671 0.00000213 0.35835966 -0.01337571 0.00568778 0.00216474 -0.01338112 -0.00568834 0.00216443 -0.04836726 0.03797226 -0.01309323 -0.04836150 -0.03794774 -0.01308811 0.00065658 -0.00000023 -0.00060960 -0.14730497 0.00001286 0.04425730 0.31077954 0.02412699 -0.01513092 -0.00013500 -0.02412720 -0.01512589 0.00013463 0.02644945 -0.06610329 0.01731103 -0.02642823 -0.06605447 -0.01729631 -0.00000011 0.00161065 0.00000035 0.00001482 -0.03362227 -0.00000346 -0.00003959 0.22341630 -0.00670436 0.00541940 0.00224763 -0.00670410 -0.00541749 0.00224798 -0.01514229 0.02713514 -0.04218380 -0.01513775 -0.02711824 -0.04217880 0.03158333 -0.00000386 -0.04001800 0.04047593 -0.00000290 -0.07545156 -0.00939013 -0.00002810 0.53507607 -0.00037960 0.00052201 -0.00089564 -0.00037960 -0.00052175 -0.00089565 -0.00426571 0.01035140 -0.01363386 -0.00426952 -0.01035295 -0.01363627 -0.00497442 0.00000065 0.00353769 0.00154776 -0.00000047 0.03125464 -0.04064557 0.00000386 -0.01898063 0.05336667 -0.00013082 -0.00015222 -0.00016583 0.00013091 -0.00015203 0.00016588 0.01028004 -0.01242913 0.02095425 -0.01028122 -0.01242639 -0.02095096 0.00000075 0.00084221 -0.00000070 0.00000008 0.00293880 -0.00000271 0.00000301 -0.02899010 0.00001606 -0.00000274 0.05036886 0.00019167 -0.00050007 0.00086207 0.00019180 0.00049998 0.00086194 0.00033715 -0.00043550 0.00026758 0.00033611 0.00043398 0.00026570 0.00139194 -0.00000004 0.00121919 -0.00329299 0.00000079 -0.01176587 -0.01240540 0.00001686 -0.33973953 0.01324972 -0.00001600 0.34802892</array>
                  <array dataType="xsd:double" dictRef="cc:forces" size="24">0.00012714 -0.00000785 0.00002846 0.00012598 0.00000661 0.00002828 -0.00015839 0.00019478 0.00010261 -0.00015127 -0.00017980 0.00010643 0.00004457 -0.00000003 0.00097836 -0.00121142 0.00000297 -0.00061499 0.00145788 -0.00001920 -0.00058809 -0.00023448 0.00000252 -0.00004105</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.552432"
                        y3="1.510918"
                        z3="-0.464506">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000127136 0.000007854 -0.000028458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000125976 -0.000006612 -0.000028282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000158390 -0.000194778 -0.000102606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000151274 0.000179801 -0.000106426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044573 0.000000030 -0.000978358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.001211423 -0.000002971 0.000614991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.001457876 0.000019199 0.000588089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000234475 -0.000002522 0.000041050</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.552721"
                        y3="-1.510668"
                        z3="-0.464443"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.748271"
                        y3="-1.517339"
                        z3="-0.047941"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.748522"
                        y3="1.517091"
                        z3="-0.047917"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.553644"
                        y3="0.000071"
                        z3="1.490704"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.613157"
                        y3="0.000056"
                        z3="0.0833"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.801665"
                        y3="-0.000098"
                        z3="-0.544763"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.729797"
                        y3="-0.000033"
                        z3="-1.639234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.83180319999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:8ClClClClFCCH/rB:;;;;s1s2s5;s3s4s6;s7;/rC:;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
