<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234442</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.12184"
                        y3="-1.96534"
                        z3="1.94986"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.95124"
                        y3="2.90253"
                        z3="-0.64941"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.86383"
                        y3="1.71862"
                        z3="-0.37888"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.32207"
                        y3="-0.62976"
                        z3="-0.01924"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.52399"
                        y3="0.49562"
                        z3="-0.14725"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.72779"
                        y3="-0.67137"
                        z3="0.02833"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71617"
                        y3="0.50958"
                        z3="-0.23103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44712"
                        y3="1.81444"
                        z3="-0.43878"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.93459"
                        y3="0.4124"
                        z3="-0.08935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.36464"
                        y3="-1.91502"
                        z3="0.26104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.74724"
                        y3="0.61258"
                        z3="-0.28462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.03433"
                        y3="-0.31963"
                        z3="-0.19832"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.52777"
                        y3="-0.81917"
                        z3="0.13987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.57123"
                        y3="-0.4363"
                        z3="-0.13196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.74679"
                        y3="-1.9818"
                        z3="0.31479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85138"
                        y3="-1.00449"
                        z3="0.71693"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.66216"
                        y3="0.46101"
                        z3="-1.18519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.24451"
                        y3="-0.92546"
                        z3="0.67212"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.05513"
                        y3="0.54528"
                        z3="-1.2446"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.84595"
                        y3="-0.14469"
                        z3="-0.31895"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.41387"
                        y3="2.57132"
                        z3="-0.50846"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.54226"
                        y3="1.30481"
                        z3="-0.22295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7447"
                        y3="-2.80504"
                        z3="0.39536"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.12386"
                        y3="1.63066"
                        z3="-0.45102"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.18274"
                        y3="-1.44731"
                        z3="0.05521"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.61538"
                        y3="-0.89739"
                        z3="0.1871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.24229"
                        y3="-2.93532"
                        z3="0.49365"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.05252"
                        y3="0.99896"
                        z3="-1.91241"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.85115"
                        y3="-1.46464"
                        z3="1.39977"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.52775"
                        y3="1.15297"
                        z3="-2.01576"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.93203"
                        y3="-0.07432"
                        z3="-0.36843"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C16H11ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.63699999999983</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/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,13,17,18,10,9,14,11,12,16,6,5,7,8,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:31ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s2s3s7;s5;s6;s7;;s9;s11s12;s10s13;s1s12;s12;s16;s17;s18s19;s3;s9;s10;s11;s14;s13;s15;s17;s18;s19;s20;/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-31681.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=000234442.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234442</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 8 5 8 21 6 7 6 9 10 8 11 13 22 15 23 14 24 14 16 17 15 26 25 27 18 19 28 20 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.725 1.2142 1.409 1.4212 1.023 1.4071 1.3077 1.4236 1.4142 1.4165 1.51 1.468 1.3861 1.0879 1.3848 1.0929 1.3425 1.0982 1.4692 1.4051 1.4062 1.4115 1.0914 1.0991 1.0894 1.3961 1.3968 1.0908 1.3977 1.09 1.3994 1.0897 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 8 6 3 3 6 4 4 5 4 4 8 2 2 3 5 5 13 6 6 15 7 7 14 14 14 16 9 9 15 11 11 12 10 10 13 1 1 12 12 12 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 21 21 7 6 9 9 5 10 10 8 11 11 3 7 7 13 22 22 15 23 23 14 24 24 16 17 17 15 26 26 12 25 25 13 27 27 12 18 18 19 28 28 20 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">122.1754 119.5004 118.3242 119.6107 118.0195 121.6781 120.3024 122.0268 118.7292 119.2439 123.4284 121.933 114.6386 118.3494 126.9121 114.7381 119.0727 120.2541 120.6731 119.8323 118.6945 121.4732 123.5632 114.3588 122.0748 120.7265 121.3572 117.9103 121.0371 119.8213 119.1416 122.957 121.4039 115.6389 120.5115 120.1701 119.3183 119.4156 118.4571 122.1247 120.5698 119.4796 119.9495 118.9323 120.3923 120.6754 120.3775 119.7557 119.8667 120.0846 119.8183 120.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 21 21 5 5 21 21 7 7 6 6 3 3 9 9 3 3 6 6 4 4 5 5 4 4 11 11 4 4 8 8 5 5 22 22 6 6 23 23 7 7 24 24 16 16 17 17 14 14 17 17 14 14 16 16 9 9 26 26 1 1 12 12 12 12 28 28 16 16 29 29 17 17 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 5 5 5 8 8 8 8 6 6 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">6 9 6 9 2 7 2 7 5 10 8 11 4 10 4 10 13 22 13 22 15 23 15 23 2 3 2 3 14 24 14 24 15 26 15 26 13 27 13 27 12 25 12 25 11 25 11 25 1 18 1 18 19 28 19 28 10 27 10 27 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.0824 -179.9826 -179.9829 -0.0479 -179.612 0.1852 0.4525 -179.7503 0.0263 179.8985 0.2782 -179.7227 -0.2079 179.9205 179.8562 -0.0154 -179.9149 0.1085 0.0186 -179.958 -179.8813 0.0764 -0.0054 179.9522 179.3958 -0.3809 -0.6034 179.6199 -0.431 178.9385 179.5682 -1.0622 -0.0012 -179.9891 179.9753 -0.0126 0.0229 179.9871 -179.9335 0.0307 -179.5177 0.6309 1.1601 -178.6913 -137.737 42.1223 43.1707 -136.9699 1.2659 -179.3303 -179.6113 -0.2075 179.0934 -0.5336 -0.0236 -179.6505 -0.0198 -179.9843 179.9682 0.0036 179.7047 -0.2699 0.2953 -179.6792 0.1615 -179.9131 179.7867 -0.2879 -0.1506 179.8839 179.8239 -0.1416 -0.073 179.8923 -179.9983 -0.0329</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10731 NPrTT= 55067 LenC2= 8953 LenP2D= 28802.</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= 230 RedAO= T EigKep= 6.23D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 9 out of a maximum of 171</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="87">0.00161 0.01089 0.01146 0.01496 0.01655 0.01744 0.01756 0.01804 0.01932 0.02008 0.02017 0.02026 0.02043 0.02053 0.02080 0.02089 0.02100 0.02105 0.02107 0.02116 0.02127 0.02132 0.02139 0.02184 0.02196 0.02700 0.02894 0.04134 0.15081 0.15784 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16028 0.16086 0.19891 0.21921 0.22001 0.22040 0.22527 0.22557 0.22806 0.23566 0.24494 0.24546 0.24949 0.25015 0.25172 0.25341 0.26276 0.29029 0.31595 0.33833 0.33918 0.34478 0.34650 0.34738 0.34821 0.34861 0.34880 0.34910 0.35089 0.35675 0.36395 0.38337 0.40206 0.40672 0.41564 0.42193 0.42526 0.43200 0.43752 0.43860 0.44011 0.44957 0.45688 0.46095 0.46659 0.47043 0.50687 0.56730 0.62596 0.93544</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.36917908D-07.</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">0.00188614 0.00000180 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000097 0.00000097</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">3.46067 2.39630 2.64526 2.65814 1.93808 2.63809 2.53198 2.71658 2.67640 2.68924 2.84186 2.75932 2.65950 2.07223 2.65314 2.06750 2.59418 2.07012 2.76950 2.69561 2.70435 2.68962 2.06965 2.07272 2.06820 2.65874 2.65511 2.06834 2.66843 2.06664 2.67691 2.06902 2.06904 2.17611 2.09160 2.01547 2.08968 2.03919 2.13724 2.10675 2.12720 2.08389 2.07209 2.14703 2.11795 2.01821 2.11512 2.18091 1.98715 2.08208 2.09751 2.10360 2.10357 2.05105 2.12856 2.14828 1.99305 2.14185 2.12437 2.13639 2.02243 2.10702 2.08524 2.09092 2.19942 2.04057 2.04320 2.09485 2.09711 2.09122 2.10133 2.03439 2.14746 2.13033 2.07119 2.08166 2.08136 2.09250 2.10932 2.09604 2.09156 2.09558 2.08874 2.08892 2.10553 -0.00060 3.14089 -3.14126 0.00023 -3.13958 0.00180 0.00112 -3.14069 0.00051 -3.14103 0.00088 -3.13880 -0.00068 3.14086 3.14102 -0.00063 -3.14107 0.00031 0.00042 -3.14139 -3.14118 0.00013 0.00046 -3.14141 3.13941 -0.00196 -0.00401 3.13781 0.00505 -3.13784 -3.13475 0.00554 -0.00003 3.14136 -3.14141 -0.00002 -0.00009 3.14142 -3.14139 0.00011 3.14073 -0.00011 0.00055 -3.14028 -3.13751 0.00333 0.00426 -3.13809 -0.00023 3.14079 3.14120 -0.00096 -3.14107 0.00092 0.00068 -3.14051 -0.00013 3.14155 -3.14153 0.00015 -3.14148 0.00045 0.00066 -3.14059 -0.00011 -3.14122 3.14108 -0.00003 -0.00002 3.14142 3.14122 -0.00052 -0.00024 3.14150 3.14087 -0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00011 0.00043 0.00000 -0.00009 0.00000 -0.00003 0.00016 0.00008 -0.00004 -0.00001 -0.00008 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00007 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00003 -0.00005 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00015 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00008 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00008 -0.00002 -0.00008 -0.00039 0.00041 -0.00039 0.00041 -0.00010 -0.00016 0.00055 -0.00068 -0.00016 -0.00010 -0.00010 -0.00005 0.00009 0.00006 0.00003 -0.00001 0.00009 0.00006 0.00004 0.00000 0.00015 -0.00069 0.00131 0.00047 0.00072 0.00076 -0.00042 -0.00038 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00032 0.00021 0.00026 0.00016 0.00118 0.00128 0.00133 0.00144 0.00015 0.00005 0.00001 -0.00009 -0.00002 0.00012 0.00012 0.00027 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00008 0.00003 0.00002 -0.00008 -0.00002 -0.00023 -0.00016 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00033 0.00048 -0.00006 -0.00029 0.00003 -0.00005 0.00028 0.00021 -0.00007 -0.00002 -0.00022 -0.00019 0.00006 0.00001 0.00005 0.00000 0.00019 -0.00003 -0.00013 0.00006 0.00004 -0.00007 0.00000 0.00002 0.00000 -0.00006 0.00002 -0.00002 0.00003 0.00001 -0.00007 0.00000 0.00003 0.00004 0.00004 -0.00009 0.00000 -0.00011 0.00011 0.00000 0.00002 0.00004 -0.00006 -0.00018 0.00007 0.00011 -0.00001 -0.00022 0.00023 0.00001 0.00005 -0.00006 0.00003 -0.00004 0.00001 0.00001 0.00008 -0.00010 0.00000 0.00002 -0.00002 0.00002 -0.00008 0.00007 0.00011 -0.00024 0.00013 0.00000 -0.00003 0.00003 -0.00006 0.00006 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00009 -0.00009 -0.00001 0.00001 0.00001 0.00004 -0.00016 0.00012 0.00006 0.00014 0.00005 0.00013 0.00001 -0.00010 0.00002 -0.00009 0.00027 -0.00012 -0.00032 -0.00076 -0.00013 0.00025 -0.00021 0.00017 -0.00010 -0.00010 -0.00002 -0.00002 0.00014 0.00025 -0.00024 -0.00013 0.00012 0.00024 0.00053 0.00065 -0.00015 -0.00078 -0.00055 -0.00119 -0.00009 0.00002 -0.00008 0.00002 0.00014 0.00008 0.00003 -0.00004 -0.00112 -0.00030 -0.00043 0.00039 -0.00315 -0.00398 -0.00395 -0.00477 -0.00059 -0.00010 0.00016 0.00064 0.00018 -0.00005 -0.00057 -0.00080 0.00002 0.00009 -0.00008 -0.00002 0.00006 0.00008 -0.00041 -0.00039 0.00027 -0.00022 0.00051 0.00001 0.00007 0.00030 0.00005 0.00028 0.00000 -0.00024 0.00049 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">0.00048 0.00051 -0.00005 -0.00031 0.00003 -0.00007 0.00031 0.00023 -0.00009 -0.00002 -0.00027 -0.00021 0.00005 0.00000 0.00003 0.00000 0.00019 -0.00003 -0.00020 0.00005 0.00006 -0.00008 0.00000 0.00001 0.00000 -0.00008 0.00000 -0.00002 0.00004 0.00000 -0.00008 0.00000 0.00002 0.00002 0.00006 -0.00008 -0.00001 -0.00013 0.00012 0.00001 0.00004 0.00003 -0.00007 -0.00020 0.00005 0.00015 -0.00005 -0.00023 0.00028 0.00000 0.00006 -0.00006 0.00003 -0.00003 0.00000 0.00001 0.00006 -0.00008 0.00004 0.00003 -0.00008 0.00002 -0.00009 0.00007 0.00011 -0.00022 0.00011 0.00001 -0.00005 0.00004 -0.00007 0.00000 0.00008 0.00001 -0.00002 0.00002 -0.00005 0.00012 -0.00008 0.00001 0.00000 -0.00001 0.00003 -0.00015 0.00012 0.00003 0.00006 0.00002 0.00005 -0.00038 0.00031 -0.00037 0.00032 0.00017 -0.00028 0.00022 -0.00144 -0.00030 0.00015 -0.00032 0.00013 -0.00001 -0.00005 0.00002 -0.00003 0.00024 0.00031 -0.00020 -0.00012 0.00027 -0.00045 0.00184 0.00112 0.00057 -0.00002 -0.00097 -0.00156 -0.00009 -0.00001 -0.00005 0.00004 0.00013 0.00006 0.00005 -0.00002 -0.00080 -0.00009 -0.00016 0.00055 -0.00198 -0.00269 -0.00262 -0.00333 -0.00044 -0.00005 0.00016 0.00055 0.00015 0.00007 -0.00045 -0.00054 0.00002 0.00008 -0.00006 0.00000 -0.00001 0.00000 -0.00038 -0.00037 0.00019 -0.00024 0.00028 -0.00016 0.00009 0.00029 0.00008 0.00028 0.00000 -0.00020 0.00044 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">3.46115 2.39681 2.64521 2.65783 1.93811 2.63802 2.53228 2.71680 2.67631 2.68922 2.84160 2.75911 2.65956 2.07223 2.65317 2.06750 2.59438 2.07009 2.76930 2.69566 2.70441 2.68955 2.06965 2.07273 2.06820 2.65866 2.65511 2.06832 2.66847 2.06664 2.67683 2.06902 2.06906 2.17613 2.09166 2.01539 2.08967 2.03906 2.13736 2.10676 2.12725 2.08391 2.07202 2.14683 2.11800 2.01836 2.11507 2.18069 1.98743 2.08208 2.09757 2.10353 2.10361 2.05101 2.12856 2.14829 1.99312 2.14177 2.12441 2.13642 2.02235 2.10704 2.08515 2.09100 2.19953 2.04035 2.04331 2.09486 2.09707 2.09126 2.10126 2.03439 2.14754 2.13034 2.07117 2.08168 2.08132 2.09263 2.10924 2.09606 2.09156 2.09557 2.08877 2.08877 2.10565 -0.00057 3.14095 -3.14124 0.00028 -3.13995 0.00211 0.00075 -3.14037 0.00067 -3.14131 0.00110 -3.14023 -0.00097 3.14101 3.14070 -0.00050 -3.14108 0.00026 0.00043 -3.14141 -3.14095 0.00045 0.00026 -3.14153 3.13967 -0.00241 -0.00217 3.13894 0.00563 -3.13786 -3.13572 0.00398 -0.00012 3.14136 -3.14146 0.00002 0.00004 3.14148 -3.14134 0.00009 3.13993 -0.00020 0.00039 -3.13974 -3.13949 0.00063 0.00164 -3.14142 -0.00067 3.14074 3.14136 -0.00041 -3.14092 0.00099 0.00023 -3.14105 -0.00011 -3.14155 -3.14159 0.00015 -3.14149 0.00046 0.00027 -3.14096 0.00008 -3.14146 3.14136 -0.00019 0.00007 -3.14148 3.14130 -0.00024 -0.00024 3.14130 3.14130 -0.00034</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">0.000426 0.000043 0.008872 0.001886</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">-4.743316e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 8 5 8 21 6 7 6 9 10 8 11 13 22 15 23 14 24 14 16 17 15 26 25 27 18 19 28 20 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8313 1.2681 1.3998 1.4066 1.0256 1.396 1.3399 1.4375 1.4163 1.4231 1.5039 1.4602 1.4073 1.0966 1.404 1.0941 1.3728 1.0955 1.4656 1.4265 1.4311 1.4233 1.0952 1.0968 1.0944 1.4069 1.405 1.0945 1.4121 1.0936 1.4166 1.0949 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 8 6 3 3 6 4 4 5 4 4 8 2 2 3 5 5 13 6 6 15 7 7 14 14 14 16 9 9 15 11 11 12 10 10 13 1 1 12 12 12 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 21 21 7 6 9 9 5 10 10 8 11 11 3 7 7 13 22 22 15 23 23 14 24 24 16 17 17 15 26 26 12 25 25 13 27 27 12 18 18 19 28 28 20 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">124.6821 119.8399 115.4779 119.7301 116.837 122.4549 120.7081 121.8799 119.3979 118.7223 123.0156 121.3496 115.6347 121.1877 124.9571 113.8552 119.2942 120.1786 120.5272 120.5259 117.5163 121.9577 123.0874 114.1934 122.7191 121.7174 122.4061 115.8765 120.7235 119.4754 119.8011 126.0173 116.9159 117.0668 120.026 120.1558 119.8182 120.3976 116.5619 123.0405 122.0591 118.6704 119.2705 119.2533 119.8917 120.855 120.0945 119.8377 120.0678 119.6761 119.686 120.6379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 21 21 5 5 21 21 7 7 6 6 3 3 9 9 3 3 6 6 4 4 5 5 4 4 11 11 4 4 8 8 5 5 22 22 6 6 23 23 7 7 24 24 16 16 17 17 14 14 17 17 14 14 16 16 9 9 26 26 1 1 12 12 12 12 28 28 16 16 29 29 17 17 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">5 5 5 5 8 8 8 8 6 6 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">6 9 6 9 2 7 2 7 5 10 8 11 4 10 4 10 13 22 13 22 15 23 15 23 2 3 2 3 14 24 14 24 15 26 15 26 13 27 13 27 12 25 12 25 11 25 11 25 1 18 1 18 19 28 19 28 10 27 10 27 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-0.0344 179.9597 -179.9811 0.0131 -179.8845 0.103 0.0642 -179.9483 0.0292 -179.9678 0.0501 -179.8397 -0.0387 179.9583 179.967 -0.036 -179.9701 0.0177 0.0238 -179.9883 -179.9765 0.0077 0.0264 -179.9894 179.8747 -0.1122 -0.2296 179.7834 0.2896 -179.7852 -179.6079 0.3173 -0.0018 179.9868 -179.9896 -0.001 -0.005 179.9899 -179.9885 0.0064 179.9505 -0.0061 0.0316 -179.9249 -179.7659 0.1906 0.2439 -179.7996 -0.0134 179.9541 179.9774 -0.0551 -179.9703 0.0528 0.039 -179.938 -0.0077 -180.0026 -179.9963 0.0088 -179.9938 0.026 0.0376 -179.9426 -0.0063 -179.9785 179.9706 -0.0017 -0.0014 -180.0098 179.9786 -0.0298 -0.0137 179.9948 179.9586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-3.121838"
                                 y3="-1.965342"
                                 z3="1.949856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.951242"
                                 y3="2.902532"
                                 z3="-0.649411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.863829"
                                 y3="1.718617"
                                 z3="-0.378884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.322068"
                                 y3="-0.629761"
                                 z3="-0.019242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.523992"
                                 y3="0.495618"
                                 z3="-0.147249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.727787"
                                 y3="-0.671372"
                                 z3="0.028328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.716173"
                                 y3="0.509576"
                                 z3="-0.231032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.447115"
                                 y3="1.814441"
                                 z3="-0.438778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.934589"
                                 y3="0.412396"
                                 z3="-0.08935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.364644"
                                 y3="-1.915021"
                                 z3="0.261035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.747243"
                                 y3="0.612583"
                                 z3="-0.284616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.034327"
                                 y3="-0.319632"
                                 z3="-0.198317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.52777"
                                 y3="-0.819166"
                                 z3="0.139871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.571225"
                                 y3="-0.436301"
                                 z3="-0.131963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.746791"
                                 y3="-1.981804"
                                 z3="0.314794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.851378"
                                 y3="-1.004486"
                                 z3="0.71693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.662155"
                                 y3="0.461007"
                                 z3="-1.185186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.244513"
                                 y3="-0.925464"
                                 z3="0.672116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.055126"
                                 y3="0.545276"
                                 z3="-1.244602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.845951"
                                 y3="-0.144692"
                                 z3="-0.318948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.413875"
                                 y3="2.571318"
                                 z3="-0.508457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.542258"
                                 y3="1.30481"
                                 z3="-0.222954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.744697"
                                 y3="-2.805039"
                                 z3="0.395362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.123861"
                                 y3="1.630664"
                                 z3="-0.451024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.182743"
                                 y3="-1.447309"
                                 z3="0.055206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.615382"
                                 y3="-0.897387"
                                 z3="0.187102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.242294"
                                 y3="-2.935322"
                                 z3="0.493649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.052522"
                                 y3="0.998955"
                                 z3="-1.912414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.851148"
                                 y3="-1.464643"
                                 z3="1.399769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.527749"
                                 y3="1.152972"
                                 z3="-2.015758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.932027"
                                 y3="-0.074324"
                                 z3="-0.368433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74381 1.22405 0.97446 1.00953 1.08861 0.92318 1.80028 1.79634 1.79239 0.22699 0.22771 0.22787 0.89775 0.84333 0.79501 0.87289 0.82322 0.73099 1.13242 0.85926 0.96963 0.83799 1.27915 1.10431 1.03371 0.40016 0.23138 0.36091 1.15919 0.83103 0.82701 0.76700 0.98407 0.98765 1.13597 0.13857 0.16000 0.45772 1.15971 0.83027 0.88507 0.75436 0.98557 1.11654 0.83363 -0.00073 0.16260 0.26071 1.17436 0.81394 0.76754 0.30432 0.93813 0.84448 0.80329 -0.14958 -0.03693 0.18407 1.17429 0.81400 0.76135 0.36161 0.85068 0.93216 0.83074 -0.00035 0.00454 0.21928 1.17438 0.81393 0.77033 0.43542 0.93634 0.86903 0.77656 -0.03821 0.06538 0.21234 1.17447 0.81395 0.79202 0.20507 0.84194 0.91428 0.76481 0.15803 0.11831 0.15957 1.17430 0.81410 0.74809 0.52839 0.90441 0.94112 0.80451 0.06174 0.15908 0.25248 1.17438 0.81400 0.75729 0.54946 0.94098 0.92958 0.74995 0.04175 0.17030 0.22038 1.17434 0.81392 0.75420 0.54627 0.90287 0.96023 0.77129 0.04579 0.08349 0.23244 1.17432 0.81385 0.75620 0.37551 0.92012 0.83655 0.86693 -0.15296 0.01585 -0.11282 1.17440 0.81412 0.75846 0.52042 0.94935 0.91315 0.75165 0.13789 -0.03777 0.22567 1.17438 0.81391 0.75520 0.55613 0.91268 0.96241 0.73737 0.02147 0.11697 0.21893 1.17436 0.81415 0.75406 0.51333 0.92409 0.93118 0.77513 -0.00541 0.10588 0.24331 1.17436 0.81380 0.74583 0.69135 0.93982 0.83045 0.82975 0.10568 0.16204 0.08026 1.17437 0.81398 0.75512 0.53978 0.93484 0.81600 0.87164 0.09053 0.20570 0.17598 1.17435 0.81405 0.75328 0.50548 0.90916 0.83796 0.88367 0.01517 0.18493 0.15642 1.17437 0.81412 0.75460 0.51214 0.92333 0.82774 0.87371 0.00703 0.19910 0.15881 1.17439 0.81413 0.75694 0.51932 0.94794 0.81634 0.85428 0.14625 0.13554 0.05588 0.48776 0.18240 0.51714 0.24429 0.51231 0.22181 0.50891 0.20356 0.50769 0.21154 0.51695 0.24767 0.51752 0.24381 0.51665 0.22296 0.51407 0.23015 0.51789 0.24637 0.51776 0.24443</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1562 -0.4162 -0.7979</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3364</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.6368 -124.5676 -124.5193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0507 3.1339 -1.9139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.6044 -14.3263 -14.2781 1.0507 3.1339 -1.9139</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.3807 26.7671 -22.1366 60.0086 41.9669 -16.3733 7.2985 28.8971 2.2167 4.4758</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7879.1644 -1487.0136 -618.9551 -132.7682 125.7182 -213.0764 292.0376 107.4093 274.5743 -1695.9208 -1762.2120 -348.3172 -29.0372 47.7700 -70.5654</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="-3.062645"
                                 y3="-2.85234"
                                 z3="1.010895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.01542"
                                 y3="2.798436"
                                 z3="-1.376732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.919609"
                                 y3="1.583565"
                                 z3="-0.800453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.323774"
                                 y3="-0.551899"
                                 z3="0.080016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.559588"
                                 y3="0.446495"
                                 z3="-0.293535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.715897"
                                 y3="-0.630072"
                                 z3="0.148887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.743706"
                                 y3="0.551713"
                                 z3="-0.410699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.525323"
                                 y3="1.738042"
                                 z3="-0.903916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.969562"
                                 y3="0.340929"
                                 z3="-0.211648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.324563"
                                 y3="-1.805833"
                                 z3="0.670689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.708961"
                                 y3="0.672652"
                                 z3="-0.495747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.032237"
                                 y3="-0.260914"
                                 z3="-0.136129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.543036"
                                 y3="-0.834011"
                                 z3="0.30919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.568667"
                                 y3="-0.314235"
                                 z3="-0.08163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.722383"
                                 y3="-1.909581"
                                 z3="0.75126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.839781"
                                 y3="-1.342208"
                                 z3="0.325876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.739755"
                                 y3="0.870734"
                                 z3="-0.652632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.246036"
                                 y3="-1.32033"
                                 z3="0.28755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.143273"
                                 y3="0.914329"
                                 z3="-0.700877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.904628"
                                 y3="-0.183429"
                                 z3="-0.229809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.47722"
                                 y3="2.379001"
                                 z3="-1.129365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.604905"
                                 y3="1.167572"
                                 z3="-0.551474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.663966"
                                 y3="-2.61282"
                                 z3="1.001419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.056466"
                                 y3="1.621671"
                                 z3="-0.918399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.11738"
                                 y3="-1.226025"
                                 z3="0.328284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.633048"
                                 y3="-0.918903"
                                 z3="0.373669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.184085"
                                 y3="-2.816571"
                                 z3="1.153762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.16481"
                                 y3="1.726274"
                                 z3="-1.020676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.814731"
                                 y3="-2.178419"
                                 z3="0.656694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.647281"
                                 y3="1.798791"
                                 z3="-1.103941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.998733"
                                 y3="-0.158912"
                                 z3="-0.263128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,13,17,18,10,9,14,11,12,16,6,5,7,8,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:31ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s2s3s7;s5;s6;s7;;s9;s11s12;s10s13;s1s12;s12;s16;s17;s18s19;s3;s9;s10;s11;s14;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.366318 0.000000 7.664567 2.331082 0.000000 5.039765 3.666325 2.807512 0.000000 7.512511 3.630114 1.399810 2.476933 0.000000 6.250846 4.119927 2.417216 1.396016 1.437550 0.000000 5.300642 2.460653 2.439504 1.339866 2.820282 2.366282 0.000000 6.766650 1.268065 1.406628 2.500515 2.485738 2.851986 1.503850 0.000000 8.729715 4.799166 2.468429 3.764835 1.416289 2.480289 4.235789 3.780733 0.000000 6.481307 5.542866 3.717024 2.434009 2.461290 1.423083 3.658995 4.275009 2.844842 0.000000 4.498374 2.875514 3.753548 2.441934 4.279316 3.720523 1.460171 2.508721 5.695294 4.875734 0.000000 2.834092 5.223241 6.266410 4.371066 6.631543 5.767023 3.872143 5.035541 8.024756 6.591406 2.529522 0.000000 8.867006 6.044527 3.736088 4.234889 2.436604 2.839015 5.046984 4.922307 1.407348 2.448825 6.481159 8.605931 0.000000 3.141267 4.247766 4.925745 2.906686 5.188700 4.302369 2.491027 3.802731 6.572258 5.170546 1.372783 1.465555 7.141374 0.000000 7.846201 6.358879 4.226095 3.720809 2.827505 2.454788 4.820580 5.125033 2.460301 1.403979 6.141861 7.977449 1.423287 6.543405 0.000000 1.831309 6.604300 7.451048 5.229468 7.637656 6.596619 5.013764 6.307509 8.984788 7.187606 3.812711 1.426454 9.396585 2.526015 8.591480 0.000000 4.133652 5.181896 6.699037 5.310365 7.320473 6.676098 4.501302 5.341948 8.736553 7.669405 3.041309 1.431078 9.486910 2.538467 9.017142 2.421692 0.000000 2.763598 7.677233 8.734650 6.617851 8.999908 7.993000 6.314198 7.524927 10.361825 8.592885 5.017029 2.490536 10.800048 3.830348 9.996581 1.406947 2.820211 0.000000 4.631088 6.475813 8.091221 6.676999 8.724941 8.054429 5.905270 6.722344 10.140886 8.999152 4.445629 2.481252 10.875391 3.830228 10.364090 2.800941 1.405024 2.445659 0.000000 4.091368 7.621943 9.017486 7.244415 9.485370 8.640390 6.691300 7.703936 10.886839 9.413875 5.272433 2.874962 11.478797 4.340464 10.810895 2.432106 2.444732 1.412072 1.416559 0.000000 8.643927 2.509497 1.025589 3.832768 2.107125 3.356793 3.365645 2.066775 2.687569 4.558106 4.564779 7.094273 4.081725 5.814830 4.845525 8.336884 7.388293 9.580600 8.754529 9.767002 0.000000 9.681276 4.940054 2.728710 4.656549 2.183989 3.473960 4.902077 4.134325 1.096577 3.941419 6.333479 8.764320 2.179657 7.340071 3.456129 9.811770 9.349920 11.164073 10.752200 11.593016 2.515663 0.000000 5.731626 6.136367 4.574030 2.625356 3.440706 2.158888 3.961786 4.884344 3.938520 1.094074 4.940898 6.266754 3.454329 4.936768 2.189568 6.661047 7.475204 8.046631 8.734506 8.991032 5.488160 5.035073 0.000000 5.269127 2.426429 3.978007 3.374431 4.804108 4.521081 2.154806 2.584451 6.201033 5.785015 1.095459 2.838969 7.147781 2.170314 6.975142 4.252016 2.799031 5.259484 4.153269 5.218928 4.601344 6.686906 5.954682 0.000000 2.625817 4.863353 5.046298 2.544664 5.005798 3.883472 2.677702 4.157871 6.308545 4.492692 2.109694 2.194036 6.671970 1.096837 5.894828 2.724880 3.497920 4.129933 4.674196 4.931147 6.019245 7.189743 4.083490 3.109229 0.000000 9.907103 6.959903 4.629313 5.330039 3.428648 3.934212 6.120645 5.897494 2.167246 3.438159 7.562673 9.701060 1.095212 8.236567 2.185099 10.481489 10.575969 11.886176 11.966500 12.573719 4.805676 2.503267 4.360852 8.200767 7.756643 0.000000 8.248045 7.437033 5.320526 4.602572 3.921894 3.447100 5.788768 6.193955 3.446762 2.170892 7.044398 8.700755 2.184649 7.306677 1.094443 9.180920 9.823145 10.572439 11.136140 11.480733 5.926215 4.354115 2.532927 7.933241 6.551314 2.511809 0.000000 5.010132 4.330200 6.090075 5.152570 6.883611 6.442279 4.126519 4.691601 8.291062 7.579476 2.723392 2.179200 9.173341 2.755568 8.863804 3.418240 1.094516 3.914684 2.162370 3.432060 6.674911 8.800011 7.542628 2.113413 3.837672 10.243982 9.750367 0.000000 2.855451 8.692230 9.621044 7.344138 9.781153 8.684863 7.183734 8.464665 11.108649 9.146896 5.960337 3.470974 11.442336 4.695675 10.540967 2.170049 3.913719 1.093617 3.443682 2.184938 10.502401 11.960911 8.496814 6.289887 4.804166 12.514538 11.028520 5.008220 0.000000 5.725897 6.742796 8.574965 7.451383 9.340872 8.798392 6.548320 7.175649 10.753553 9.830392 5.101479 3.466627 11.582391 4.705857 11.167978 3.895806 2.168785 3.438919 1.094878 2.181636 9.142965 11.283410 9.642183 4.597975 5.632121 12.663951 11.988214 2.484925 4.352709 0.000000 4.936647 8.614678 10.084565 8.338843 10.575708 9.734772 7.776383 8.756059 11.978839 10.495466 6.348767 3.969840 12.572958 5.435319 11.894469 3.424338 3.439887 2.173497 2.187739 1.094888 10.813740 12.676530 10.049304 6.237820 6.006564 13.667792 12.549573 4.338982 2.515223 2.523092 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6517285 0.1384719 0.1142072</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= 218 219 219 219 219 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10731 NPrTT= 55067 LenC2= 8922 LenP2D= 28622.</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= 230 RedAO= T EigKep= 6.57D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 217 217 217 218 218 MxSgAt= 31 MxSgA2= 31.</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">-1259.60110929973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.49274066037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108368639361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.80889516676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316154506389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.84905980246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040164635697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.93994446012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090884657659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95024955046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010305090339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95172835142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001478800963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95194020524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211853819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95199995848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059753241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210078741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100828933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210034775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000439666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210105267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000704920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210112278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210115743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210116114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210116129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210116132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95210116127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1259.95210116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.255587988590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.854419034905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.889290052817e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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">8.48300861e-01 -1.63742394e-01 -3.13915418e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018629607 -0.026351086 0.034280470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041537954 0.064452188 -0.012776687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768084 -0.025789521 0.004677441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016828857 -0.021844766 0.004038771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002718896 0.013673736 -0.002326544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013285015 -0.004075253 0.000475493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011528628 0.023833158 -0.004805766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042062968 -0.046967728 0.009655993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006753009 0.009311322 -0.001787838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010694054 -0.001687864 -0.000054140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020727407 0.018253778 -0.005437023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011057015 0.000372870 -0.000752022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012322980 -0.007226003 0.001600368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016594923 -0.018943389 0.001970364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010761443 -0.008971348 0.001855991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015685710 0.011686047 -0.020015708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295473 0.007243040 -0.005173542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387683 -0.003288673 0.004003635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698082 0.007651576 -0.008636646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010794609 0.000861165 -0.000652212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002760636 0.002474524 -0.000601978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823906 0.004960152 -0.000771613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001895583 0.000841952 -0.000182414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020104 -0.001537852 0.000939489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004951152 0.003361954 0.002129524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769450 0.000364151 0.000020058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001518632 -0.003266763 0.000611217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450070 0.000283530 -0.001793954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965753 -0.001508136 0.002301676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646871 0.001899480 -0.002849930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003901159 -0.000066244 0.000057528</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064452188</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014093443</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">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">-1259.96875884674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96925610768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497260945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96925706482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000957142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96925779475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000729922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918519912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072595627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918463677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000562346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918534204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000705269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918548434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918554146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918554409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918554426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96918554428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1259.96918554</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.254727922809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.820416674321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.872760848206e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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">
                  <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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2439.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T16:12:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.001601 -0.208914 -0.448203 0.012286 0.356389 0.051712 -0.015493 0.057539 -0.388211 -0.348070 -0.284836 0.506453 -0.207335 -0.269449 -0.230082 -0.373350 -0.377956 -0.234455 -0.244953 -0.221025 0.329838 0.238572 0.265881 0.287529 0.280769 0.235371 0.238663 0.260392 0.255788 0.235735 0.237810</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">0.74383 1.22402 0.97474 1.00996 1.08893 0.92963 1.79992 1.78816 1.79941 0.22741 0.22858 0.22799 0.88824 0.73622 0.87616 0.89935 0.69486 0.91855 1.13252 0.85918 0.97302 0.86223 1.26396 1.06994 1.04099 0.41710 0.27185 0.36153 1.15917 0.83104 0.82755 0.75924 0.98872 1.01385 1.11317 0.13252 0.18789 0.40720 1.15974 0.83026 0.88477 0.76920 0.99241 1.06101 0.86890 0.01860 0.17597 0.25050 1.17436 0.81395 0.76754 0.30747 0.93892 0.83480 0.80931 -0.15743 -0.00067 0.15584 1.17431 0.81400 0.76236 0.36722 0.85391 0.91464 0.83773 0.00487 0.03373 0.18846 1.17441 0.81392 0.76937 0.43832 0.93459 0.84897 0.78422 -0.04318 0.06929 0.19303 1.17450 0.81399 0.78804 0.23138 0.84016 0.88143 0.77800 0.17219 0.11460 0.16144 1.17432 0.81412 0.74704 0.54297 0.89943 0.91546 0.81961 0.06043 0.16488 0.24001 1.17440 0.81401 0.75714 0.56160 0.93543 0.90112 0.77053 0.03993 0.17098 0.21455 1.17434 0.81390 0.75023 0.57921 0.90224 0.93011 0.79164 0.03618 0.10240 0.21285 1.17436 0.81388 0.75628 0.40906 0.91944 0.88109 0.80434 -0.14488 -0.30282 0.11032 1.17443 0.81415 0.75835 0.53339 0.94493 0.88233 0.76843 0.13432 0.00373 0.19485 1.17439 0.81390 0.75604 0.56692 0.90823 0.93302 0.76003 -0.00059 0.16263 0.20649 1.17440 0.81418 0.75418 0.52659 0.91438 0.90614 0.79079 -0.00220 0.12541 0.22771 1.17451 0.81380 0.74340 0.73790 0.92033 0.78683 0.81510 0.09936 0.01409 0.21183 1.17438 0.81399 0.75377 0.56271 0.92974 0.89862 0.78022 0.07743 0.16144 0.21838 1.17438 0.81407 0.75406 0.52297 0.90283 0.91676 0.79789 0.00077 0.14097 0.21188 1.17440 0.81411 0.75384 0.53163 0.91927 0.90543 0.78550 0.02225 0.12266 0.22082 1.17443 0.81414 0.75769 0.53233 0.94397 0.88065 0.77375 0.14746 0.00656 0.19425 0.48679 0.17929 0.51311 0.25260 0.51148 0.22386 0.51146 0.22097 0.50722 0.20719 0.51481 0.25108 0.51469 0.24854 0.51627 0.24389 0.51152 0.23085 0.51489 0.25006 0.51453 0.24768</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.055967 -0.252326 -0.420363 -0.011375 0.355915 0.048767 0.017067 0.044279 -0.378271 -0.339696 -0.293096 0.578934 -0.208902 -0.281063 -0.231561 -0.317147 -0.370689 -0.236589 -0.249911 -0.225226 0.333925 0.234288 0.264658 0.267571 0.285589 0.234107 0.236777 0.239844 0.257635 0.235045 0.237784</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">7.46789394e-01 1.29449268e-02 1.30331529e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8981 0.0329 0.0331</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8987</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7601 -125.2320 -127.8266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8640 1.6972 -1.4669</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">33.1795 -15.2924 -17.8870 -1.8640 1.6972 -1.4669</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.2478 66.9999 27.7058 41.1988 52.8563 -8.2813 25.5351 28.2721 25.1018 -6.5355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7756.7446 -1849.4413 -459.7430 -222.3727 36.1588 -336.7909 350.2717 -12.6249 355.7001 -1723.8342 -1791.0373 -388.5237 -50.6438 39.6158 -103.4757</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">-1259.9691855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.287E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.001E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">24.6681339,-11.3695538,-13.2985801,-1.3858428,1.2618437,-1.0905793</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H11Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7467894 0.0129449 0.0130332</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="-3.06264503"
                        y3="-2.85234005"
                        z3="1.01089484">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053249 -0.000090428 0.000037273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000181133 0.000368953 -0.000119266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000099412 0.000039139 -0.000004927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000117529 -0.000137863 0.000061729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000116396 0.000068121 -0.000011910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000092577 -0.000079956 -0.000025950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000183182 0.000306359 0.000044907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000297730 -0.000547046 0.000117836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000045618 0.000019495 0.000002014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001694 0.000015193 0.000006636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000133839 0.000001786 -0.000095193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000104507 -0.000031985 -0.000021681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020448 -0.000053902 0.000019353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000145073 -0.000035685 -0.000010821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000029653 0.000033224 -0.000014996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000118359 0.000125542 -0.000026295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007006 0.000027608 0.000012663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000052124 -0.000052487 0.000020759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018177 -0.000061412 -0.000007132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000025857 0.000083252 -0.000039176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002624 0.000007184 0.000000723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005656 -0.000009308 0.000006912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000437 -0.000002005 -0.000002826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008940 -0.000000552 0.000022082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014531 0.000002148 0.000019467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000278 0.000010216 -0.000002383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006804 -0.000001908 0.000000060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000055 -0.000003121 0.000005263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013853 0.000008104 -0.000019138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000532 0.000004468 0.000014007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005743 -0.000013137 0.000010012</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.01542043"
                        y3="2.79843566"
                        z3="-1.37673178"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.91960868"
                        y3="1.58356514"
                        z3="-0.8004525"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.32377365"
                        y3="-0.55189944"
                        z3="0.0800158"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.55958796"
                        y3="0.44649485"
                        z3="-0.2935352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.71589681"
                        y3="-0.63007205"
                        z3="0.14888737"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74370561"
                        y3="0.55171294"
                        z3="-0.41069886"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52532266"
                        y3="1.73804205"
                        z3="-0.90391602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.96956172"
                        y3="0.34092883"
                        z3="-0.21164812"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32456287"
                        y3="-1.80583311"
                        z3="0.67068914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.70896096"
                        y3="0.67265229"
                        z3="-0.4957471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.03223702"
                        y3="-0.26091432"
                        z3="-0.13612914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.54303599"
                        y3="-0.834011"
                        z3="0.30918996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.56866668"
                        y3="-0.31423489"
                        z3="-0.08162994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.72238344"
                        y3="-1.90958083"
                        z3="0.75126008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83978142"
                        y3="-1.3422077"
                        z3="0.32587568"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73975458"
                        y3="0.87073409"
                        z3="-0.65263169"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.24603565"
                        y3="-1.3203304"
                        z3="0.28754982"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.14327348"
                        y3="0.91432884"
                        z3="-0.7008774"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90462756"
                        y3="-0.18342946"
                        z3="-0.22980888"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4772203"
                        y3="2.37900086"
                        z3="-1.12936485"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.60490502"
                        y3="1.16757189"
                        z3="-0.55147448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.66396637"
                        y3="-2.61282044"
                        z3="1.00141914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0564663"
                        y3="1.62167105"
                        z3="-0.91839928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.11738022"
                        y3="-1.22602539"
                        z3="0.32828351"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.63304761"
                        y3="-0.91890265"
                        z3="0.37366929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18408463"
                        y3="-2.81657085"
                        z3="1.15376184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.16481018"
                        y3="1.72627359"
                        z3="-1.02067573"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.81473052"
                        y3="-2.17841913"
                        z3="0.65669388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.64728084"
                        y3="1.7987914"
                        z3="-1.10394091"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.99873332"
                        y3="-0.15891176"
                        z3="-0.26312845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.63699999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,13,17,18,10,9,14,11,12,16,6,5,7,8,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:31ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s2s3s7;s5;s6;s7;;s9;s11s12;s10s13;s1s12;s12;s16;s17;s18s19;s3;s9;s10;s11;s14;s13;s15;s17;s18;s19;s20;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234442</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H11ClN2O)]</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="-3.06264"
                        y3="-2.85234"
                        z3="1.0109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.01542"
                        y3="2.79844"
                        z3="-1.37673"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.91961"
                        y3="1.58357"
                        z3="-0.80045"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.32377"
                        y3="-0.5519"
                        z3="0.08002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.55959"
                        y3="0.4465"
                        z3="-0.29354"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.7159"
                        y3="-0.63007"
                        z3="0.14889"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74371"
                        y3="0.55171"
                        z3="-0.4107"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52532"
                        y3="1.73804"
                        z3="-0.90392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.96956"
                        y3="0.34093"
                        z3="-0.21165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32456"
                        y3="-1.80583"
                        z3="0.67069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.70896"
                        y3="0.67265"
                        z3="-0.49575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.03224"
                        y3="-0.26091"
                        z3="-0.13613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.54304"
                        y3="-0.83401"
                        z3="0.30919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.56867"
                        y3="-0.31424"
                        z3="-0.08163"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.72238"
                        y3="-1.90958"
                        z3="0.75126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83978"
                        y3="-1.34221"
                        z3="0.32588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73976"
                        y3="0.87073"
                        z3="-0.65263"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.24604"
                        y3="-1.32033"
                        z3="0.28755"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.14327"
                        y3="0.91433"
                        z3="-0.70088"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90463"
                        y3="-0.18343"
                        z3="-0.22981"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.47722"
                        y3="2.3790"
                        z3="-1.12936"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.60491"
                        y3="1.16757"
                        z3="-0.55147"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.66397"
                        y3="-2.61282"
                        z3="1.00142"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.05647"
                        y3="1.62167"
                        z3="-0.9184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.11738"
                        y3="-1.22603"
                        z3="0.32828"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.63305"
                        y3="-0.9189"
                        z3="0.37367"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18409"
                        y3="-2.81657"
                        z3="1.15376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.16481"
                        y3="1.72627"
                        z3="-1.02068"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.81473"
                        y3="-2.17842"
                        z3="0.65669"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.64728"
                        y3="1.79879"
                        z3="-1.10394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.99873"
                        y3="-0.15891"
                        z3="-0.26313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C16H11ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.63699999999983</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/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,13,17,18,10,9,14,11,12,16,6,5,7,8,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:31ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s2s3s7;s5;s6;s7;;s9;s11s12;s10s13;s1s12;s12;s16;s17;s18s19;s3;s9;s10;s11;s14;s13;s15;s17;s18;s19;s20;/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-3186.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=000234442-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">000234442</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000522 0.000103 0.027225 0.010300</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.147303e-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">1432.9586956993</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-3.062645"
                                 y3="-2.85234"
                                 z3="1.010895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.01542"
                                 y3="2.798436"
                                 z3="-1.376732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.919609"
                                 y3="1.583565"
                                 z3="-0.800453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.323774"
                                 y3="-0.551899"
                                 z3="0.080016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.559588"
                                 y3="0.446495"
                                 z3="-0.293535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.715897"
                                 y3="-0.630072"
                                 z3="0.148887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.743706"
                                 y3="0.551713"
                                 z3="-0.410699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.525323"
                                 y3="1.738042"
                                 z3="-0.903916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.969562"
                                 y3="0.340929"
                                 z3="-0.211648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.324563"
                                 y3="-1.805833"
                                 z3="0.670689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.708961"
                                 y3="0.672652"
                                 z3="-0.495747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.032237"
                                 y3="-0.260914"
                                 z3="-0.136129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.543036"
                                 y3="-0.834011"
                                 z3="0.30919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.568667"
                                 y3="-0.314235"
                                 z3="-0.08163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.722383"
                                 y3="-1.909581"
                                 z3="0.75126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.839781"
                                 y3="-1.342208"
                                 z3="0.325876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.739755"
                                 y3="0.870734"
                                 z3="-0.652632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.246036"
                                 y3="-1.32033"
                                 z3="0.28755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.143273"
                                 y3="0.914329"
                                 z3="-0.700877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.904628"
                                 y3="-0.183429"
                                 z3="-0.229809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.47722"
                                 y3="2.379001"
                                 z3="-1.129365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.604905"
                                 y3="1.167572"
                                 z3="-0.551474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.663966"
                                 y3="-2.61282"
                                 z3="1.001419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.056466"
                                 y3="1.621671"
                                 z3="-0.918399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.11738"
                                 y3="-1.226025"
                                 z3="0.328284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.633048"
                                 y3="-0.918903"
                                 z3="0.373669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.184085"
                                 y3="-2.816571"
                                 z3="1.153762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.16481"
                                 y3="1.726274"
                                 z3="-1.020676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.814731"
                                 y3="-2.178419"
                                 z3="0.656694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.647281"
                                 y3="1.798791"
                                 z3="-1.103941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.998733"
                                 y3="-0.158912"
                                 z3="-0.263128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,13,17,18,10,9,14,11,12,16,6,5,7,8,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:31ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s2s3s7;s5;s6;s7;;s9;s11s12;s10s13;s1s12;s12;s16;s17;s18s19;s3;s9;s10;s11;s14;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.366318 0.000000 7.664568 2.331082 0.000000 5.039765 3.666325 2.807512 0.000000 7.512511 3.630115 1.399810 2.476933 0.000000 6.250846 4.119927 2.417216 1.396016 1.437549 0.000000 5.300643 2.460653 2.439504 1.339865 2.820282 2.366282 0.000000 6.766650 1.268066 1.406628 2.500515 2.485738 2.851986 1.503850 0.000000 8.729715 4.799167 2.468429 3.764835 1.416290 2.480289 4.235789 3.780733 0.000000 6.481307 5.542866 3.717024 2.434009 2.461290 1.423083 3.658995 4.275008 2.844842 0.000000 4.498374 2.875514 3.753549 2.441934 4.279316 3.720524 1.460172 2.508721 5.695294 4.875733 0.000000 2.834092 5.223241 6.266410 4.371067 6.631543 5.767023 3.872144 5.035541 8.024756 6.591406 2.529522 0.000000 8.867006 6.044527 3.736088 4.234888 2.436604 2.839014 5.046983 4.922306 1.407348 2.448825 6.481159 8.605931 0.000000 3.141267 4.247766 4.925746 2.906687 5.188701 4.302369 2.491028 3.802732 6.572259 5.170546 1.372783 1.465555 7.141374 0.000000 7.846201 6.358880 4.226095 3.720808 2.827505 2.454788 4.820580 5.125032 2.460302 1.403979 6.141861 7.977449 1.423288 6.543405 0.000000 1.831308 6.604300 7.451048 5.229468 7.637656 6.596619 5.013764 6.307509 8.984787 7.187605 3.812710 1.426455 9.396584 2.526014 8.591479 0.000000 4.133652 5.181896 6.699038 5.310366 7.320474 6.676099 4.501303 5.341948 8.736553 7.669405 3.041309 1.431078 9.486910 2.538468 9.017142 2.421693 0.000000 2.763599 7.677233 8.734650 6.617852 8.999908 7.993001 6.314199 7.524927 10.361825 8.592885 5.017029 2.490537 10.800049 3.830348 9.996580 1.406947 2.820210 0.000000 4.631088 6.475812 8.091221 6.676999 8.724940 8.054429 5.905270 6.722343 10.140886 8.999151 4.445628 2.481252 10.875391 3.830228 10.364089 2.800941 1.405023 2.445659 0.000000 4.091369 7.621943 9.017486 7.244416 9.485370 8.640391 6.691300 7.703937 10.886840 9.413876 5.272433 2.874963 11.478797 4.340464 10.810895 2.432108 2.444732 1.412072 1.416559 0.000000 8.643927 2.509497 1.025588 3.832768 2.107125 3.356793 3.365644 2.066775 2.687569 4.558106 4.564779 7.094272 4.081725 5.814830 4.845525 8.336883 7.388293 9.580600 8.754528 9.767002 0.000000 9.681276 4.940055 2.728709 4.656548 2.183989 3.473960 4.902077 4.134325 1.096577 3.941418 6.333479 8.764320 2.179657 7.340071 3.456130 9.811770 9.349921 11.164074 10.752199 11.593016 2.515663 0.000000 5.731626 6.136367 4.574029 2.625356 3.440705 2.158888 3.961786 4.884343 3.938520 1.094074 4.940898 6.266754 3.454329 4.936767 2.189567 6.661046 7.475204 8.046631 8.734505 8.991033 5.488160 5.035073 0.000000 5.269127 2.426429 3.978007 3.374431 4.804107 4.521080 2.154806 2.584451 6.201033 5.785015 1.095459 2.838969 7.147781 2.170314 6.975141 4.252016 2.799032 5.259485 4.153269 5.218929 4.601344 6.686905 5.954681 0.000000 2.625817 4.863353 5.046298 2.544664 5.005798 3.883472 2.677702 4.157871 6.308545 4.492691 2.109694 2.194036 6.671970 1.096837 5.894827 2.724880 3.497920 4.129934 4.674195 4.931148 6.019244 7.189742 4.083490 3.109228 0.000000 9.907103 6.959904 4.629313 5.330039 3.428648 3.934212 6.120645 5.897494 2.167247 3.438159 7.562673 9.701061 1.095212 8.236568 2.185099 10.481489 10.575970 11.886177 11.966500 12.573720 4.805677 2.503267 4.360853 8.200767 7.756643 0.000000 8.248045 7.437034 5.320527 4.602572 3.921895 3.447101 5.788769 6.193955 3.446762 2.170892 7.044398 8.700756 2.184649 7.306678 1.094444 9.180920 9.823146 10.572440 11.136140 11.480734 5.926215 4.354115 2.532928 7.933241 6.551314 2.511809 0.000000 5.010132 4.330200 6.090075 5.152570 6.883611 6.442279 4.126519 4.691601 8.291062 7.579476 2.723392 2.179201 9.173341 2.755568 8.863803 3.418241 1.094517 3.914684 2.162370 3.432060 6.674910 8.800011 7.542628 2.113414 3.837673 10.243983 9.750368 0.000000 2.855452 8.692230 9.621044 7.344139 9.781154 8.684864 7.183735 8.464666 11.108650 9.146896 5.960337 3.470975 11.442336 4.695675 10.540967 2.170050 3.913719 1.093617 3.443682 2.184938 10.502401 11.960912 8.496814 6.289888 4.804166 12.514539 11.028521 5.008221 0.000000 5.725897 6.742795 8.574965 7.451383 9.340873 8.798392 6.548321 7.175650 10.753553 9.830392 5.101480 3.466627 11.582391 4.705857 11.167978 3.895806 2.168784 3.438919 1.094878 2.181635 9.142965 11.283410 9.642182 4.597976 5.632121 12.663952 11.988214 2.484925 4.352709 0.000000 4.936646 8.614678 10.084565 8.338843 10.575707 9.734772 7.776383 8.756059 11.978839 10.495466 6.348767 3.969839 12.572958 5.435318 11.894469 3.424338 3.439887 2.173496 2.187739 1.094887 10.813739 12.676529 10.049303 6.237820 6.006564 13.667792 12.549573 4.338983 2.515222 2.523091 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H11ClN2O</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="3.084125"
                                 y3="-2.576611"
                                 z3="-0.009007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.451005"
                                 y3="3.228148"
                                 z3="-0.005965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.247484"
                                 y3="1.742685"
                                 z3="-0.008415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.479359"
                                 y3="-0.438036"
                                 z3="0.00933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.790611"
                                 y3="0.452546"
                                 z3="-0.00393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.860203"
                                 y3="-0.643264"
                                 z3="0.005563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.993149"
                                 y3="0.81049"
                                 z3="0.004623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.870857"
                                 y3="2.031607"
                                 z3="-0.003603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.186955"
                                 y3="0.215729"
                                 z3="-0.008277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.368916"
                                 y3="-1.972302"
                                 z3="0.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.444517"
                                 y3="1.065866"
                                 z3="0.004844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.837733"
                                 y3="0.246724"
                                 z3="0.003115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.660661"
                                 y3="-1.109488"
                                 z3="-0.002692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.383552"
                                 y3="0.064495"
                                 z3="0.003982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.753301"
                                 y3="-2.206004"
                                 z3="0.007185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.732716"
                                 y3="-0.864017"
                                 z3="-0.002707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.448494"
                                 y3="1.540915"
                                 z3="0.008226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.13241"
                                 y3="-0.721351"
                                 z3="-0.004627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.843645"
                                 y3="1.707174"
                                 z3="0.006738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.693978"
                                 y3="0.574244"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.869397"
                                 y3="2.558169"
                                 z3="-0.014897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.888924"
                                 y3="1.058144"
                                 z3="-0.015714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.643415"
                                 y3="-2.7912"
                                 z3="0.01868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.711775"
                                 y3="2.128224"
                                 z3="0.004455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.009777"
                                 y3="-0.96669"
                                 z3="0.003195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.739866"
                                 y3="-1.296032"
                                 z3="-0.005813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.137923"
                                 y3="-3.230629"
                                 z3="0.011472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.804135"
                                 y3="2.425639"
                                 z3="0.013834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.77075"
                                 y3="-1.609321"
                                 z3="-0.010095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.272191"
                                 y3="2.714689"
                                 z3="0.011148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.782351"
                                 y3="0.693487"
                                 z3="-0.001149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15-16(20)19-14-8-4-3-7-13(14)18-15/h1-10,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,13,17,18,10,9,14,11,12,16,6,5,7,8,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:31ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4s5;s4;s2s3s7;s5;s6;s7;;s9;s11s12;s10s13;s1s12;s12;s16;s17;s18s19;s3;s9;s10;s11;s14;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6517284 0.1384718 0.1142072</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= 10731 NPrTT= 55067 LenC2= 8922 LenP2D= 28622.</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= 230 RedAO= T EigKep= 6.57D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 217 217 218 218 218 MxSgAt= 31 MxSgA2= 31.</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">-1259.63822288631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.45441731085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.183805575462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.81392198821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359504677362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.82018206148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006260073263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95182615724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131644095759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96629081584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014464658609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96862533499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002334519148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96900918835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383853360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96910708470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097896350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96910977763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002692924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916544390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055666272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916492750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000516400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916565671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000729207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916579574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916582488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916582915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916582946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916582951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96916582949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1259.96916583</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.254728066113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.820416785539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.872760857897e+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=359206423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180448 IEndB=      180448 NGot=   939524096 MDV=   586480754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480754 LenY=   586427413</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=  26565 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523552 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=359035430.</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= 26565 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 2.32D+03 4.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 4.00D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.78D+00 1.76D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 9.92D-04 2.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 1.99D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 2.46D-11 4.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 3.53D-15 5.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.77D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 96 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 258.38 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">470.045 41.273 231.676 0.098 -0.075 73.429</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">965.264 128.512 545.648 0.164 -0.283 109.008</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">PT2133.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T16:21:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.70618 -18.74866 -14.06812 -14.01740 -10.01825 -9.97872 -9.97427 -9.96496 -9.95760 -9.93961 -9.93051 -9.92979 -9.92612 -9.92557 -9.92300 -9.92168 -9.92129 -9.92090 -9.91916 -9.91295 -9.18523 -7.01087 -6.99735 -6.99693 -0.96716 -0.90341 -0.85921 -0.81722 -0.78906 -0.76516 -0.73957 -0.70703 -0.69753 -0.67872 -0.66948 -0.63086 -0.60219 -0.58634 -0.57258 -0.54981 -0.53188 -0.51767 -0.48528 -0.48476 -0.46222 -0.44108 -0.43044 -0.42492 -0.41758 -0.41460 -0.40638 -0.39967 -0.38890 -0.38146 -0.37018 -0.36250 -0.35144 -0.34935 -0.33728 -0.33484 -0.33476 -0.32873 -0.31434 -0.29447 -0.28797 -0.28266 -0.27041 -0.24681 -0.24592 -0.23040 -0.21913 -0.20516 -0.19732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.12144 -0.07105 -0.05271 -0.04759 -0.04342 -0.01946 -0.00317 0.04710 0.04956 0.08089 0.09727 0.09980 0.11410 0.11641 0.11928 0.12305 0.12408 0.13050 0.13873 0.14246 0.15611 0.16905 0.17797 0.18611 0.19011 0.19423 0.21059 0.21704 0.22503 0.23489 0.23857 0.24266 0.24759 0.25903 0.26829 0.27249 0.27561 0.27683 0.29243 0.29864 0.30030 0.31168 0.31465 0.31960 0.32860 0.33081 0.33401 0.33526 0.34895 0.35012 0.35836 0.36224 0.36328 0.36901 0.37549 0.37624 0.37990 0.38451 0.38937 0.39308 0.40001 0.40608 0.41055 0.41220 0.42551 0.42581 0.43000 0.44227 0.44499 0.46530 0.47967 0.48414 0.50113 0.50874 0.51222 0.52758 0.52777 0.55239 0.56525 0.57193 0.58622 0.58975 0.60435 0.60480 0.61525 0.63348 0.64360 0.64960 0.66524 0.67686 0.68543 0.69699 0.70376 0.70887 0.73803 0.77522 0.78364 0.79767 0.81491 0.83011 0.84291 0.87010 0.87612 0.90203 0.91408 0.92322 0.93571 0.94709 0.96132 0.98815 0.99457 1.00188 1.02125 1.02588 1.07308 1.09143 1.10991 1.12254 1.12796 1.13118 1.14954 1.18769 1.18917 1.24558 1.27121 1.28201 1.36554 1.40750 1.43562 1.46025 1.48158 1.51458 1.70091 5.87637 5.91053 5.93169 8.84197 22.24342 22.32178 22.42924 22.50633 22.52655 22.54447 22.55877 22.56438 22.61789 22.63260 22.64881 22.65530 22.70059 22.75076 22.75258 22.78060 31.47666 31.55378 41.55697 217.74786</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.055945 -0.252284 -0.420195 -0.011352 0.355750 0.048791 0.017219 0.044107 -0.378268 -0.339616 -0.293297 0.579045 -0.208922 -0.281108 -0.231573 -0.317210 -0.370690 -0.236593 -0.249908 -0.225262 0.333907 0.234285 0.264641 0.267621 0.285640 0.234124 0.236779 0.239835 0.257633 0.235039 0.237806</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.055945 -0.252284 -0.086289 -0.011352 0.355750 0.048791 0.017219 0.044107 -0.143982 -0.074975 -0.025675 0.579045 0.025201 0.004532 0.005206 -0.317210 -0.130854 0.021040 -0.014870 0.012544</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">-7.45280722e-01 -5.04282989e-02 -2.13061561e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.70045310e+02 4.12725724e+01 2.31676309e+02 9.83293414e-02 -7.45472241e-02 7.34285189e+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">-7.6839 -4.0248 -0.0023 -0.0021 -0.0021 1.9472 14.2068 41.2371 42.5405</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">14.0956 41.2196 42.4674 84.1266 112.0940 147.9674 154.8042 164.2429 173.0703 244.5217 279.9865 303.0949 319.1003 337.9443 378.3908 434.0059 448.6610 458.0369 460.0447 473.5274 494.0570 530.4293 558.7102 578.8838 586.0793 611.3464 667.5977 693.3741 707.8789 731.3790 736.2976 745.4125 761.7445 774.0184 794.1440 828.1340 865.1779 866.5660 890.0607 918.7659 925.7493 949.9462 951.6939 985.6301 986.6942 1014.7837 1019.0015 1022.1083 1040.1890 1107.1966 1119.8719 1121.6404 1168.1590 1171.7557 1215.9551 1229.5415 1251.3329 1264.6999 1283.6077 1291.4178 1302.9770 1334.0113 1375.3135 1383.1210 1406.1223 1427.4859 1452.5803 1466.2560 1473.8926 1497.6207 1562.2519 1573.3722 1599.3229 1612.4239 1619.9878 1632.0359 3126.2711 3131.7448 3138.1602 3145.9186 3147.3388 3152.6841 3160.7449 3165.1647 3177.0964 3177.8114 3504.2258</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">7.6535 5.1420 7.4406 4.6786 7.0257 9.2843 4.6357 3.0523 8.2484 4.1538 3.6863 5.9194 7.7755 4.6992 10.9974 3.3824 7.9134 3.5508 6.2263 3.3816 7.0858 3.6410 3.7828 6.2059 7.9242 6.2373 6.9665 7.6214 2.2737 1.8443 5.7539 2.6705 1.3477 1.3623 4.5900 4.9747 1.5224 1.4005 4.8725 2.0500 5.6433 1.3755 1.3860 1.3241 1.3426 7.0235 1.1221 2.0921 2.0975 3.1013 1.9753 1.6874 1.0988 1.0816 1.5628 2.2735 2.2269 2.0777 1.8539 2.3373 1.3562 2.9418 3.1880 3.6432 3.6530 2.3725 3.1227 2.8709 2.7266 7.1463 5.6320 6.6887 6.5650 5.5834 6.0503 5.7416 1.0883 1.0920 1.0856 1.0892 1.0881 1.0893 1.0939 1.0953 1.0999 1.0998 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0009 0.0051 0.0079 0.0195 0.0520 0.1198 0.0655 0.0485 0.1456 0.1463 0.1703 0.3204 0.4665 0.3162 0.9277 0.3754 0.9385 0.4389 0.7764 0.4467 1.0190 0.6036 0.6957 1.2253 1.6037 1.3735 1.8293 2.1588 0.6713 0.5812 1.8379 0.8743 0.4608 0.4809 1.7055 2.0101 0.6714 0.6196 2.2742 1.0196 2.8495 0.7313 0.7396 0.7579 0.7701 4.2614 0.6865 1.2877 1.3372 2.2400 1.4595 1.2507 0.8835 0.8750 1.3614 2.0250 2.0545 1.9579 1.7997 2.2966 1.3566 3.0845 3.5528 4.1063 4.2554 2.8484 3.8821 3.6365 3.4898 9.4436 8.0987 9.7556 9.8937 8.5528 9.3551 9.0103 6.2669 6.3104 6.2990 6.3509 6.3507 6.3790 6.4391 6.4652 6.5412 6.5438 7.7906</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.9475 2.6937 1.2914 0.6483 0.4486 0.4563 0.0027 0.1124 0.3300 2.6281 4.7381 1.5909 4.2148 0.0040 8.6269 4.7249 4.5582 12.5882 0.8861 3.5822 32.9184 0.0597 1.3287 8.5154 16.2535 2.2299 11.7559 2.8739 6.6667 0.0350 7.6735 0.3077 77.0378 197.5787 13.6818 1.1774 1.2280 0.0103 2.1689 1.9826 6.1453 4.6226 0.3810 0.0009 1.6310 45.9863 52.6819 8.0503 3.1692 25.0576 5.2448 9.0484 8.1727 6.0201 12.1605 4.1462 1.1706 6.7642 10.5717 3.9769 37.8197 22.2403 1.7076 24.6788 3.5600 33.6571 1.0544 53.0118 5.8165 106.6276 6.5921 22.2554 4.7008 88.7142 256.7257 142.7062 9.0176 0.2287 3.8283 7.4034 25.4749 0.0882 18.2473 14.8486 25.9740 20.3838 40.4035</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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