<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225964</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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="3.46179"
                        y3="1.6874"
                        z3="-0.95463"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.60978"
                        y3="1.33882"
                        z3="-1.42992"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.75146"
                        y3="0.81989"
                        z3="1.66253"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.04616"
                        y3="-1.67288"
                        z3="1.04718"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.92473"
                        y3="0.27007"
                        z3="0.29129"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.42075"
                        y3="0.0345"
                        z3="0.14173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2964"
                        y3="-0.11975"
                        z3="0.69235"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.24614"
                        y3="0.04904"
                        z3="-0.47391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15629"
                        y3="-0.5686"
                        z3="0.53456"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.86844"
                        y3="-0.94687"
                        z3="-1.09336"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.45814"
                        y3="-0.70571"
                        z3="-0.07808"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.74208"
                        y3="-0.0599"
                        z3="-0.43653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.93109"
                        y3="-0.50721"
                        z3="-0.03734"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.29899"
                        y3="-1.1581"
                        z3="1.11986"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.78796"
                        y3="1.2100"
                        z3="-0.09539"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2397"
                        y3="0.74917"
                        z3="2.49949"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.54583"
                        y3="-0.79756"
                        z3="-1.9272"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75383"
                        y3="-1.98906"
                        z3="-0.81987"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.49216"
                        y3="-1.81292"
                        z3="-0.01644"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.86595"
                        y3="-0.02068"
                        z3="-0.29512"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.06495"
                        y3="-1.38516"
                        z3="0.5833"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C7H8Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</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/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/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-2952.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=000225964.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">000225964</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 4 5 5 5 6 6 7 7 8 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">8 12 7 16 9 7 9 15 9 11 8 14 10 17 18 12 19 13 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.721 1.7207 1.4252 0.9836 1.2224 1.4813 1.3897 1.0255 1.455 1.2932 1.5135 1.1229 1.3277 1.0846 1.0835 1.4812 1.1094 1.3316 1.085 1.0835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 7 9 9 3 3 3 5 5 8 1 1 7 4 4 5 8 8 17 6 6 12 2 2 11 12 12 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">16 9 15 15 11 5 8 14 8 14 14 7 10 10 5 6 6 17 18 18 12 19 19 11 13 13 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">111.452 120.9378 117.8254 121.0241 120.3829 107.8459 104.5167 110.4717 110.0655 110.399 113.2687 113.5805 121.6703 124.749 123.2645 124.4696 112.2482 123.2388 123.6502 113.111 119.1373 125.9008 114.9598 115.3074 120.9835 123.7089 123.1971 123.6585 113.142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">16 16 16 9 9 9 15 15 15 7 7 15 15 11 11 9 9 3 3 5 5 14 14 1 1 7 7 6 6 19 19 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">5 8 14 3 8 14 3 8 14 4 6 4 6 4 5 12 19 1 10 1 10 1 10 17 18 17 18 2 13 2 13 20 21 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">67.1123 -175.7786 -53.6215 -116.9122 129.638 3.8671 57.8421 -55.6078 178.6214 -2.163 176.367 -176.7488 1.7811 -21.9246 159.5663 178.1584 -1.289 -49.3671 130.7864 66.202 -113.6446 -169.6726 10.4809 0.2357 -179.7985 -179.9295 0.0362 36.2279 -143.9391 -144.2659 35.5671 -0.9305 179.6629 179.2456 -0.161</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 25946 LenC2= 4507 LenP2D= 14559.</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= 162 RedAO= T EigKep= 2.49D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 11 out of a maximum of 94</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="57">0.00131 0.00507 0.00729 0.00957 0.01064 0.01346 0.01790 0.01876 0.02051 0.02981 0.03000 0.03030 0.03075 0.03207 0.04299 0.06357 0.06505 0.06940 0.08209 0.14262 0.15980 0.16000 0.16005 0.16036 0.16135 0.16326 0.17922 0.19859 0.21452 0.21962 0.24081 0.24782 0.24987 0.25028 0.25199 0.25456 0.25794 0.28775 0.31319 0.32196 0.32667 0.33143 0.34403 0.35242 0.35427 0.35519 0.35576 0.36252 0.39174 0.41371 0.43486 0.47846 0.50795 0.59443 0.60686 0.69289 0.89373</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.38371254D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156818 0.00000227 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000144 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="84">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="84">3.46385 3.43195 2.77239 1.87547 2.39491 2.76088 2.60980 1.93594 2.75369 2.47360 2.85985 2.09275 2.54572 2.06521 2.07021 2.76637 2.09558 2.57282 2.06525 2.07124 1.89253 2.13601 2.09012 2.05689 2.02135 1.94990 1.86226 1.93979 1.95550 1.85475 1.90243 1.98751 2.09843 2.19720 2.17652 2.20295 1.90366 2.13532 2.09128 2.05657 2.15240 2.12229 2.00850 2.04988 2.09271 2.14060 2.13467 2.09143 2.05708 1.07393 -3.06651 -0.99452 -1.91312 2.28144 0.20534 1.20908 -0.87954 -2.95564 0.00100 3.13177 -3.12155 0.00922 -0.07069 3.08193 3.13505 -0.00482 -1.13688 2.01437 1.00235 -2.12958 3.05011 -0.08183 0.00632 -3.14145 3.13770 -0.01007 -0.00412 3.13801 3.13585 -0.00520 -0.00043 3.14067 3.14062 -0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="84">0.00002 0.00005 -0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00013 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="84">0.00012 0.00018 0.00007 0.00001 0.00013 -0.00008 -0.00002 0.00001 -0.00005 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00009 -0.00005 0.00012 -0.00007 -0.00002 0.00005 0.00008 -0.00003 -0.00007 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00006 -0.00004 -0.00012 0.00015 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00014 0.00015 0.00003 0.00003 0.00000 0.00069 0.00059 0.00069 0.00013 0.00004 0.00013 0.00004 0.00011 0.00059 0.00066 -0.00152 -0.00159 0.00007 -0.00052 0.00052 0.00048 0.00060 0.00056 0.00054 0.00049 -0.00014 -0.00036 -0.00009 -0.00031 0.00005 0.00026 0.00060 0.00081 -0.00029 -0.00016 -0.00051 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="84">0.00005 0.00010 0.00001 -0.00002 0.00000 0.00007 0.00000 -0.00001 -0.00027 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00011 -0.00008 0.00017 0.00016 0.00012 0.00000 -0.00013 -0.00013 -0.00001 0.00015 -0.00005 -0.00008 0.00014 -0.00012 0.00004 0.00008 -0.00004 0.00008 -0.00004 -0.00002 0.00002 0.00001 -0.00005 -0.00010 0.00015 -0.00006 0.00010 -0.00004 0.00104 0.00095 0.00106 0.00263 0.00264 0.00253 0.00144 0.00145 0.00135 -0.00001 -0.00044 0.00115 0.00072 -0.00138 -0.00094 -0.00009 0.00012 0.00026 -0.00044 0.00033 -0.00037 0.00034 -0.00037 -0.00018 -0.00052 0.00057 0.00022 -0.00029 -0.00038 -0.00049 -0.00057 0.00027 0.00025 0.00036 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="84">0.00017 0.00028 0.00008 0.00000 0.00013 -0.00001 -0.00002 0.00000 -0.00032 -0.00004 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00007 -0.00016 0.00004 0.00010 0.00014 0.00017 0.00008 -0.00016 -0.00019 0.00000 0.00010 -0.00001 -0.00009 0.00011 -0.00012 -0.00002 0.00014 -0.00007 -0.00004 0.00011 0.00000 -0.00001 0.00001 -0.00009 -0.00011 0.00019 -0.00007 -0.00004 0.00011 0.00107 0.00099 0.00106 0.00332 0.00323 0.00322 0.00158 0.00149 0.00148 0.00003 -0.00033 0.00174 0.00138 -0.00290 -0.00253 -0.00002 -0.00040 0.00079 0.00004 0.00093 0.00018 0.00088 0.00013 -0.00031 -0.00088 0.00048 -0.00009 -0.00024 -0.00012 0.00012 0.00024 -0.00001 0.00008 -0.00014 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="84">3.46402 3.43223 2.77247 1.87546 2.39504 2.76087 2.60977 1.93593 2.75337 2.47356 2.85977 2.09273 2.54572 2.06521 2.07021 2.76637 2.09559 2.57279 2.06524 2.07125 1.89246 2.13585 2.09016 2.05699 2.02150 1.95007 1.86234 1.93962 1.95531 1.85474 1.90253 1.98750 2.09834 2.19731 2.17639 2.20293 1.90380 2.13525 2.09123 2.05668 2.15240 2.12228 2.00851 2.04979 2.09260 2.14080 2.13461 2.09139 2.05719 1.07500 -3.06552 -0.99346 -1.90980 2.28467 0.20856 1.21066 -0.87805 -2.95416 0.00103 3.13144 -3.11981 0.01060 -0.07359 3.07940 3.13503 -0.00522 -1.13609 2.01440 1.00329 -2.12940 3.05099 -0.08170 0.00601 3.14086 3.13818 -0.01016 -0.00436 3.13789 3.13597 -0.00496 -0.00044 3.14075 3.14047 -0.00151</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">0.000127 0.000022 0.009003 0.001568</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.364162e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 4 5 5 5 6 6 7 7 8 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">8 12 7 16 9 7 9 15 9 11 8 14 10 17 18 12 19 13 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.833 1.8161 1.4671 0.9925 1.2673 1.461 1.381 1.0245 1.4572 1.309 1.5134 1.1074 1.3471 1.0929 1.0955 1.4639 1.1089 1.3615 1.0929 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 7 9 9 3 3 3 5 5 8 1 1 7 4 4 5 8 8 17 6 6 12 2 2 11 12 12 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">16 9 15 15 11 5 8 14 8 14 14 7 10 10 5 6 6 17 18 18 12 19 19 11 13 13 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">108.4339 122.3845 119.7553 117.8512 115.815 111.7209 106.6994 111.1415 112.0421 106.2691 109.0013 113.876 120.2313 125.8904 124.7051 126.2198 109.0718 122.3449 119.8213 117.8329 123.3234 121.5981 115.0784 117.4492 119.9032 122.6476 122.3078 119.8302 117.862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">16 16 16 9 9 9 15 15 15 7 7 15 15 11 11 9 9 3 3 5 5 14 14 1 1 7 7 6 6 19 19 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">5 8 14 3 8 14 3 8 14 4 6 4 6 4 5 12 19 1 10 1 10 1 10 17 18 17 18 2 13 2 13 20 21 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">61.5319 -175.6979 -56.982 -109.6134 130.7171 11.7652 69.2755 -50.394 -169.3459 0.0574 179.4372 -178.8516 0.5282 -4.0503 176.5817 179.6253 -0.2759 -65.1383 115.4149 57.4307 -122.0162 174.7584 -4.6884 0.3623 180.0082 179.7769 -0.5772 -0.236 179.7948 179.6712 -0.2981 -0.0245 179.9472 179.944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.46179"
                                 y3="1.687399"
                                 z3="-0.954628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.60978"
                                 y3="1.338815"
                                 z3="-1.429915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.751458"
                                 y3="0.819893"
                                 z3="1.66253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.04616"
                                 y3="-1.672875"
                                 z3="1.047182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.924727"
                                 y3="0.270073"
                                 z3="0.291289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.420754"
                                 y3="0.034504"
                                 z3="0.141725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.296399"
                                 y3="-0.119751"
                                 z3="0.692347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.246142"
                                 y3="0.049035"
                                 z3="-0.47391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.156292"
                                 y3="-0.5686"
                                 z3="0.534562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.868443"
                                 y3="-0.946874"
                                 z3="-1.093357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.45814"
                                 y3="-0.705709"
                                 z3="-0.078084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.742081"
                                 y3="-0.059895"
                                 z3="-0.436528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.931088"
                                 y3="-0.507214"
                                 z3="-0.037344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.298991"
                                 y3="-1.158103"
                                 z3="1.11986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.787955"
                                 y3="1.210005"
                                 z3="-0.095391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.239698"
                                 y3="0.74917"
                                 z3="2.499491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.545828"
                                 y3="-0.797556"
                                 z3="-1.927198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.753828"
                                 y3="-1.989056"
                                 z3="-0.819865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.492161"
                                 y3="-1.812922"
                                 z3="-0.016444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.865953"
                                 y3="-0.020683"
                                 z3="-0.295122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.06495"
                                 y3="-1.385158"
                                 z3="0.5833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1727397 0.2336383 0.2116402</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <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">12  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">13  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">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74382 1.22404 0.97436 1.01006 1.08820 0.92982 1.80200 1.78511 1.80182 0.22727 0.22809 0.22702 0.91500 0.70634 0.91628 0.93940 0.56321 0.90184 0.74382 1.22404 0.97440 1.01001 1.09086 0.92815 1.80407 1.78948 1.79522 0.22667 0.22804 0.22777 0.94671 0.75874 0.82959 0.94104 0.66382 0.80033 1.13231 0.85948 0.94538 0.89684 1.23818 1.20370 1.01996 0.45282 0.41715 0.22783 1.13244 0.85927 0.97120 0.83232 1.30063 1.05964 1.05331 0.44025 0.23909 0.35304 1.15919 0.83111 0.82898 0.70093 0.95051 1.01494 1.13989 0.08474 0.20823 0.43637 1.15975 0.83034 0.88871 0.72875 0.91831 1.16645 0.84143 -0.03027 0.32591 0.26700 1.17445 0.81409 0.74920 0.59252 0.79558 0.90743 0.82994 0.06296 0.17906 0.09305 1.17444 0.81396 0.76803 0.42502 0.87319 0.82585 0.87965 0.13739 -0.13233 0.08240 1.17447 0.81431 0.80039 0.18440 0.86956 0.84591 0.79383 0.09059 0.11041 0.15188 1.17435 0.81422 0.74961 0.58976 0.83736 0.93633 0.87703 0.23030 0.16893 0.23206 1.17449 0.81410 0.77972 0.48704 0.88115 0.95967 0.71708 -0.01105 0.17687 0.16286 1.17444 0.81396 0.76811 0.49813 0.96326 0.80285 0.82148 0.04261 -0.02207 0.12784 1.17438 0.81421 0.75595 0.56603 0.93794 0.89080 0.81016 0.12009 0.23707 0.23700 0.49978 0.23270 0.48062 0.16953 0.48591 0.15150 0.51264 0.24364 0.51354 0.24460 0.50456 0.23701 0.51140 0.23555 0.51299 0.24371</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7607 -1.7521 0.2479</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.6976 -91.9922 -86.8507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9025 -3.7242 2.9567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4825 -5.8120 -0.6705 -0.9025 -3.7242 2.9567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.1463 -43.7185 67.8112 -1.7335 -71.9885 8.5777 16.8765 -10.8957 8.4174 2.9869</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4727.4790 -652.3782 -503.3996 -114.6900 -245.4260 -94.7305 121.5281 -76.2135 135.2423 -948.0879 -946.1724 -206.1528 28.3850 -44.7502 -37.2732</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="3.360622"
                                 y3="1.683405"
                                 z3="-1.236185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.807324"
                                 y3="1.694322"
                                 z3="-1.059902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.797575"
                                 y3="0.703718"
                                 z3="1.712084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.14795"
                                 y3="-1.627857"
                                 z3="1.089831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.928467"
                                 y3="0.272195"
                                 z3="0.231018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.369407"
                                 y3="0.168151"
                                 z3="-0.003036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.278773"
                                 y3="-0.127484"
                                 z3="0.620162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.260166"
                                 y3="-0.003058"
                                 z3="-0.52512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.179294"
                                 y3="-0.508947"
                                 z3="0.495533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.012493"
                                 y3="-0.998874"
                                 z3="-1.032198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.493333"
                                 y3="-0.491921"
                                 z3="0.1174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.786695"
                                 y3="0.035567"
                                 z3="-0.320742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.947126"
                                 y3="-0.664839"
                                 z3="-0.192471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.212259"
                                 y3="-1.190301"
                                 z3="0.924155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.779915"
                                 y3="1.169133"
                                 z3="-0.241146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.209421"
                                 y3="0.586022"
                                 z3="2.502774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.702343"
                                 y3="-0.844301"
                                 z3="-1.865605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.947039"
                                 y3="-2.004307"
                                 z3="-0.602134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.526963"
                                 y3="-1.504715"
                                 z3="0.567789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.909912"
                                 y3="-0.265228"
                                 z3="-0.520715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.933169"
                                 y3="-1.666183"
                                 z3="0.253007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 7.170121 0.000000 3.157388 7.231175 0.000000 5.355827 5.389735 3.807828 0.000000 3.171683 5.110444 2.423496 2.346578 0.000000 5.117599 3.064246 4.537864 2.431452 2.312106 0.000000 2.809936 6.571314 1.467087 2.891486 1.460993 3.712815 0.000000 1.832992 7.288107 2.391361 4.106494 2.466644 4.662063 1.513370 0.000000 4.509574 4.520661 3.436902 1.267333 1.381045 1.457190 2.490610 3.623195 0.000000 2.767881 8.270647 3.450497 4.712527 3.566868 5.602318 2.548607 1.347135 4.488325 0.000000 6.390073 2.809318 5.653873 2.781509 3.507920 1.308973 4.812336 5.809869 2.344793 6.626036 0.000000 7.391721 1.816108 6.923252 4.242306 4.753229 2.441679 6.140178 7.049930 3.738468 7.899593 1.463898 0.000000 8.696106 2.759932 8.092013 5.060019 5.964895 3.678292 7.291278 8.240647 4.819738 9.005081 2.479318 1.361478 0.000000 3.774121 6.963685 2.133245 2.406136 2.065782 3.941244 1.107436 2.146638 2.523387 2.665483 4.825058 6.248197 7.264968 0.000000 2.813294 4.689238 2.846519 3.233509 1.024453 2.382907 2.160935 2.757955 2.068509 3.971847 3.688063 4.705872 6.013720 2.996074 0.000000 4.063167 7.079704 0.992455 3.529145 2.626824 4.388817 2.014479 3.258715 3.306650 4.273054 5.382181 6.650462 7.748882 2.376420 3.148428 0.000000 2.930133 8.916736 4.338705 5.733576 4.459207 6.431202 3.544934 2.141136 5.433029 1.092864 7.472231 8.673207 9.795092 3.755395 4.698746 5.229074 0.000000 3.787496 8.603461 3.743030 4.446728 3.871483 5.774347 2.792774 2.117244 4.524113 1.095506 6.654580 8.003181 9.003786 2.449821 4.497966 4.401088 1.874154 0.000000 6.934125 3.810845 5.876844 2.438728 3.900105 2.112879 4.999460 6.077852 2.551142 6.751319 1.108933 2.179192 2.672186 4.762990 4.328889 5.527086 7.656397 6.597804 0.000000 9.500098 2.924284 9.041271 6.136026 6.900533 4.590424 8.268926 9.173826 5.825130 9.962628 3.483043 2.153722 1.092881 8.301390 6.847579 8.705727 10.712796 10.009521 3.763710 0.000000 9.067767 3.779451 8.216431 4.857990 6.173862 4.016309 7.383394 8.396560 4.898709 9.062114 2.711103 2.130621 1.096055 7.192638 6.397072 7.819877 9.899853 8.927692 2.432075 1.874926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1144421 0.2291356 0.2056346</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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 25946 LenC2= 4497 LenP2D= 14493.</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= 162 RedAO= T EigKep= 2.32D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21.</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">-1450.35926187444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.24448304168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.114778832756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.55337788206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308894840379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.59368315038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040305268315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69144912724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097765976857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69723225767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005783130437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69815322603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000920968360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69843565244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282426413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69845893153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023279088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69846110340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002171864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866844584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207342440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866850028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866835474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866868699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866869623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866869705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866869709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866869707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.69866869707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1450.69866870</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">1.446465880808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.283811266772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.458424012544e+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=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   939524096 MDV=   852258623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258623 LenY=   852231938</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=  13203 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">-6.92693948e-01 -6.89336660e-01 9.75350515e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006495969 0.044637270 -0.016366209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001825501 0.039426140 -0.024952686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015087571 0.014496057 0.018426162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004214059 -0.057814054 0.027259735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006788039 -0.009206760 0.000921219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017812999 0.011431702 -0.004738220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010369852 -0.001709682 -0.003572540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012427254 -0.030364513 0.019927008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029048 0.045004492 -0.024107476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013009081 -0.018505580 -0.013177277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008801194 -0.004540678 0.003654544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018759804 -0.023863039 0.011268139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027470904 -0.011438086 0.006525050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005076886 0.007499074 -0.012986973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826830 -0.002385811 0.000541477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003942883 -0.001574243 0.004109549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003462355 0.005358955 -0.005654603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004899307 -0.005846390 0.007363219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003959521 0.001003278 0.004125943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003692740 0.006600150 -0.003084196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005698075 -0.008208281 0.004518134</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057814054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016746528</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">-1450.72499840939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72506424561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065836222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72506334360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000902011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72506466411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001320510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513272372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068059615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513267641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513269868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513294781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513301379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513301465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513301486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513301486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72513301486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1450.72513301</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.445748272803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.252276310726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.443056670437e+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=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   939524096 MDV=   852258623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258623 LenY=   852231938</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=  13203 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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-100.714676 -100.711512 -18.781098 -18.760812 -14.049810 -14.030006 -10.042972 -10.019465 -9.996167 -9.983871 -9.982984 -9.946096 -9.925533 -9.193545 -9.190447 -7.019658 -7.016122 -7.005708 -7.004734 -7.002702 -7.002058 -0.985723 -0.957787 -0.876431 -0.860821 -0.807204 -0.799509 -0.718872 -0.709766 -0.667780 -0.621845 -0.561205 -0.544349 -0.504376 -0.499597 -0.483300 -0.464512 -0.439699 -0.432081 -0.415263 -0.411065 -0.398388 -0.382563 -0.368121 -0.363055 -0.352121 -0.321109 -0.315672 -0.292351 -0.280751 -0.277559 -0.269173 -0.257111 -0.249688 -0.246928 -0.235158 -0.223716 -0.131588 -0.059736 -0.033657 -0.029187 -0.027583 0.011702 0.042677 0.074656 0.087685 0.095211 0.099567 0.122519 0.125321 0.136824 0.146877 0.153593 0.181535 0.185379 0.196498 0.227960 0.239164 0.243883 0.253412 0.264310 0.268788 0.283863 0.295181 0.304972 0.331850 0.337382 0.345981 0.349687 0.351800 0.364733 0.379800 0.387140 0.402645 0.418980 0.426137 0.434486 0.446753 0.484150 0.509737 0.522223 0.527899 0.536938 0.546600 0.570658 0.600425 0.630652 0.633221 0.669230 0.670709 0.680179 0.692537 0.701970 0.726082 0.739677 0.754018 0.775764 0.788889 0.802845 0.815856 0.828168 0.842321 0.860828 0.888907 0.908639 0.928027 0.956237 1.020727 1.055975 1.083354 1.127495 1.140893 1.164844 1.170494 1.195356 1.208642 1.255486 1.389935 1.450546 1.651546 1.665978 5.866164 5.874780 5.896553 5.900662 5.901566 5.907243 8.783436 8.812707 22.282476 22.355957 22.391990 22.543040 22.555122 22.639060 22.653276 31.459510 31.504412 41.474372 41.521109 217.679838 217.714256</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">137.016882 137.016901 29.117931 29.117776 22.044242 22.045497 15.958460 15.960411 15.956408 15.954621 15.956561 15.955432 15.955347 21.398287 21.398176 20.478777 20.479291 20.497544 20.498490 20.497153 20.497952 2.336850 2.492823 2.243614 2.092439 2.364937 2.438204 2.298984 2.239077 1.731856 1.708527 1.661682 1.550329 1.644626 1.695222 1.655834 1.491382 1.342967 1.419911 1.656043 1.361037 1.666634 2.175674 1.704979 1.550472 1.569210 1.749721 2.146893 1.971002 2.277278 2.373288 2.204243 2.146706 1.844018 2.043435 2.023898 2.198202 1.652345 1.626483 1.902806 2.600972 2.619817 2.085195 1.524033 1.366750 1.232948 1.574679 1.838729 1.950191 1.463867 1.880683 1.638767 1.448872 1.970984 1.260989 1.301674 1.309456 1.754819 1.717603 1.426443 1.529065 1.282656 1.438453 1.741513 1.361777 2.018491 1.716827 1.842948 1.761711 1.588037 2.627040 1.644290 2.146062 1.884727 1.668572 2.201151 2.324411 2.689894 2.332460 2.885144 2.813698 2.563790 2.447243 2.636900 2.220546 2.426700 2.679797 2.350852 2.885171 2.858008 2.927551 2.969630 2.776804 2.924811 2.725607 2.849462 2.780233 2.622403 2.730825 2.645103 2.823012 2.910690 3.018094 3.162403 2.926613 2.921139 2.946659 2.938524 2.729170 2.728589 3.012398 3.141540 3.029327 2.796968 2.957607 3.137918 3.104704 3.855592 3.996643 5.075916 4.696924 16.517750 16.516366 16.574036 16.531574 16.562693 16.530056 34.842304 34.861598 57.403898 57.398901 57.397400 57.397691 57.391367 57.393214 57.400009 80.073508 80.070647 105.852024 105.846515 561.897492 561.937830</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.445748272803D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1173.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 04:55:12 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.016328 0.017245 -0.393641 -0.241196 -0.354900 -0.096385 -0.198277 0.152399 0.164235 -0.609952 -0.141923 0.009393 -0.543641 0.267512 0.349853 0.362595 0.243722 0.241864 0.258422 0.253043 0.243302</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.03001 -10.04297 -10.01946 -9.99617 -9.98387 -9.98298 -9.94610 -9.92553 -9.19354 -9.19045 -7.01966 -7.01612 -7.00571 -7.00473 -7.00270 -7.00206 -0.98572 -0.95779 -0.87643 -0.86082 -0.80720 -0.79951 -0.71887 -0.70977 -0.66778 -0.62185 -0.56121 -0.54435 -0.50438 -0.49960 -0.48330 -0.46451 -0.43970 -0.43208 -0.41526 -0.41106 -0.39839 -0.38256 -0.36812 -0.36306 -0.35212 -0.32111 -0.31567 -0.29235 -0.28075 -0.27756 -0.26917 -0.25711 -0.24969 -0.24693 -0.23516 -0.22372</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="162">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74384 1.22401 0.97465 1.01049 1.08765 0.93917 1.80232 1.78524 1.79981 0.22754 0.22868 0.22763 0.91534 0.70021 0.88507 0.96741 0.63237 0.90280 0.74384 1.22400 0.97480 1.01004 1.09252 0.93178 1.80389 1.78465 1.79871 0.22698 0.22880 0.22795 0.94072 0.69218 0.86843 0.95816 0.62316 0.89826 1.13240 0.85940 0.95104 0.91193 1.20039 1.23604 0.99267 0.43308 0.44771 0.22903 1.13253 0.85919 0.97387 0.85429 1.29361 1.03424 1.04938 0.45894 0.26197 0.35963 1.15918 0.83109 0.83065 0.69661 0.95806 1.02992 1.12436 0.08044 0.23176 0.41009 1.15984 0.83021 0.89413 0.76062 0.92015 1.09707 0.88286 -0.02476 0.31349 0.28965 1.17443 0.81410 0.74519 0.59516 0.80058 0.92757 0.81218 0.06814 0.18088 0.06798 1.17460 0.81394 0.76704 0.47038 0.87446 0.78117 0.84605 0.11764 -0.09038 0.06839 1.17453 0.81428 0.80063 0.19474 0.86624 0.83430 0.78207 0.07485 0.10847 0.15772 1.17441 0.81424 0.75384 0.59966 0.83661 0.91717 0.87098 0.21553 0.15192 0.24171 1.17448 0.81408 0.78015 0.48240 0.89356 0.91950 0.74881 -0.05167 0.17254 0.17304 1.17458 0.81393 0.76368 0.55936 0.94790 0.77413 0.80042 0.02052 -0.07457 0.17390 1.17445 0.81419 0.76203 0.59889 0.93805 0.90529 0.75693 0.14538 0.18711 0.24263 0.50621 0.23646 0.47937 0.16419 0.48469 0.15577 0.50698 0.24173 0.50742 0.25662 0.50244 0.24245 0.50648 0.23451 0.50708 0.25863</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.054249 -0.028888 -0.393689 -0.277658 -0.352160 -0.123264 -0.186190 0.176722 0.192161 -0.576073 -0.106888 0.046160 -0.524957 0.257328 0.356448 0.359539 0.251288 0.235958 0.255111 0.259008 0.234293</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">-8.78199960e-01 -9.66164816e-01 9.13683957e-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">-2.2322 -2.4557 0.2322</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3267</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.0368 -92.8042 -88.6795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6746 -4.3449 2.9670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1367 -6.6307 -2.5059 -0.6746 -4.3449 2.9670</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-97.8161 -60.4511 63.8754 2.2254 -93.7648 -3.5879 16.1584 -16.5906 9.0833 1.9300</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4762.0833 -718.0110 -486.6468 -6.3456 -140.1803 -18.0500 133.9271 -9.3447 152.9679 -975.8421 -975.6089 -217.5772 45.9077 -19.5747 -13.4519</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">-1450.725133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.697E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.8E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7928822,-4.9297703,-1.8631119,-0.5015593,-3.2303519,2.2058685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8782 -0.9661648 0.0913684</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="3.36062174"
                        y3="1.68340503"
                        z3="-1.2361848">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018809 0.000021076 0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007388 0.000048552 -0.000018434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050469 0.000015626 -0.000022991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011166 -0.000010239 0.000046812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000058923 -0.000007490 -0.000052398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058847 -0.000084351 0.000059090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000080933 0.000013412 0.000060870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046943 -0.000056117 -0.000017412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000088574 0.000073783 -0.000100493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021263 0.000009676 -0.000008982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036564 0.000057150 0.000010338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005886 -0.000104736 0.000036320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017213 0.000022278 -0.000017424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018578 0.000011650 -0.000000944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022323 0.000007235 0.000011744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029201 -0.000013677 -0.000002248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007555 0.000004380 0.000003174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017196 0.000004268 0.000009068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001498 -0.000009765 -0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003461 -0.000002686 -0.000005550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006742 -0.000000023 0.000012844</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.80732406"
                        y3="1.6943216"
                        z3="-1.05990176"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7975748"
                        y3="0.70371784"
                        z3="1.7120845"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.14794979"
                        y3="-1.62785673"
                        z3="1.08983099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.92846718"
                        y3="0.27219505"
                        z3="0.23101844"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.36940703"
                        y3="0.16815096"
                        z3="-0.00303627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.27877278"
                        y3="-0.12748396"
                        z3="0.6201625"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.26016627"
                        y3="-0.00305757"
                        z3="-0.52512016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17929364"
                        y3="-0.5089466"
                        z3="0.49553306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.01249267"
                        y3="-0.99887405"
                        z3="-1.03219774"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49333333"
                        y3="-0.49192123"
                        z3="0.11740035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78669482"
                        y3="0.03556692"
                        z3="-0.32074202"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.94712604"
                        y3="-0.66483909"
                        z3="-0.1924715"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.21225906"
                        y3="-1.19030082"
                        z3="0.92415466"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.77991535"
                        y3="1.16913254"
                        z3="-0.24114611"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.20942115"
                        y3="0.58602242"
                        z3="2.50277382"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.70234265"
                        y3="-0.84430101"
                        z3="-1.86560456"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.9470389"
                        y3="-2.0043066"
                        z3="-0.6021343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.52696296"
                        y3="-1.504715"
                        z3="0.56778871"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.9099119"
                        y3="-0.2652284"
                        z3="-0.52071478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.93316899"
                        y3="-1.66618331"
                        z3="0.25300696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225964</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8Cl2N2O2)]</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="3.36062"
                        y3="1.68341"
                        z3="-1.23619"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.80732"
                        y3="1.69432"
                        z3="-1.0599"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.79758"
                        y3="0.70372"
                        z3="1.71208"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.14795"
                        y3="-1.62786"
                        z3="1.08983"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.92847"
                        y3="0.2722"
                        z3="0.23102"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.36941"
                        y3="0.16815"
                        z3="-0.00304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.27877"
                        y3="-0.12748"
                        z3="0.62016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.26017"
                        y3="-0.00306"
                        z3="-0.52512"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17929"
                        y3="-0.50895"
                        z3="0.49553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.01249"
                        y3="-0.99887"
                        z3="-1.0322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49333"
                        y3="-0.49192"
                        z3="0.1174"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7867"
                        y3="0.03557"
                        z3="-0.32074"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.94713"
                        y3="-0.66484"
                        z3="-0.19247"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.21226"
                        y3="-1.1903"
                        z3="0.92416"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.77992"
                        y3="1.16913"
                        z3="-0.24115"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.20942"
                        y3="0.58602"
                        z3="2.50277"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.70234"
                        y3="-0.8443"
                        z3="-1.86561"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.94704"
                        y3="-2.00431"
                        z3="-0.60213"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.52696"
                        y3="-1.50472"
                        z3="0.56779"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.90991"
                        y3="-0.26523"
                        z3="-0.52072"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.93317"
                        y3="-1.66618"
                        z3="0.25301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C7H8Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</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/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/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-23209.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=000225964-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225964</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000138 0.000047 0.039153 0.010270</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.481587e-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">912.7461950301</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="3.360622"
                                 y3="1.683405"
                                 z3="-1.236185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.807324"
                                 y3="1.694322"
                                 z3="-1.059902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.797575"
                                 y3="0.703718"
                                 z3="1.712084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.14795"
                                 y3="-1.627857"
                                 z3="1.089831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.928467"
                                 y3="0.272195"
                                 z3="0.231018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.369407"
                                 y3="0.168151"
                                 z3="-0.003036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.278773"
                                 y3="-0.127484"
                                 z3="0.620162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.260166"
                                 y3="-0.003058"
                                 z3="-0.52512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.179294"
                                 y3="-0.508947"
                                 z3="0.495533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.012493"
                                 y3="-0.998874"
                                 z3="-1.032198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.493333"
                                 y3="-0.491921"
                                 z3="0.1174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.786695"
                                 y3="0.035567"
                                 z3="-0.320742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.947126"
                                 y3="-0.664839"
                                 z3="-0.192471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.212259"
                                 y3="-1.190301"
                                 z3="0.924155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.779915"
                                 y3="1.169133"
                                 z3="-0.241146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.209421"
                                 y3="0.586022"
                                 z3="2.502774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.702343"
                                 y3="-0.844301"
                                 z3="-1.865605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.947039"
                                 y3="-2.004307"
                                 z3="-0.602134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.526963"
                                 y3="-1.504715"
                                 z3="0.567789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.909912"
                                 y3="-0.265228"
                                 z3="-0.520715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.933169"
                                 y3="-1.666183"
                                 z3="0.253007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 7.170122 0.000000 3.157388 7.231175 0.000000 5.355827 5.389735 3.807829 0.000000 3.171684 5.110444 2.423496 2.346579 0.000000 5.117600 3.064246 4.537864 2.431452 2.312105 0.000000 2.809936 6.571314 1.467088 2.891486 1.460994 3.712815 0.000000 1.832993 7.288107 2.391360 4.106494 2.466643 4.662063 1.513369 0.000000 4.509574 4.520661 3.436903 1.267333 1.381045 1.457190 2.490610 3.623195 0.000000 2.767881 8.270648 3.450497 4.712527 3.566868 5.602318 2.548607 1.347135 4.488326 0.000000 6.390072 2.809319 5.653873 2.781509 3.507919 1.308973 4.812336 5.809868 2.344792 6.626036 0.000000 7.391721 1.816109 6.923252 4.242306 4.753229 2.441679 6.140178 7.049930 3.738468 7.899593 1.463898 0.000000 8.696106 2.759932 8.092013 5.060019 5.964895 3.678292 7.291278 8.240646 4.819738 9.005082 2.479319 1.361478 0.000000 3.774121 6.963685 2.133245 2.406136 2.065782 3.941244 1.107437 2.146638 2.523388 2.665484 4.825058 6.248197 7.264968 0.000000 2.813295 4.689237 2.846519 3.233510 1.024453 2.382907 2.160936 2.757955 2.068509 3.971848 3.688063 4.705872 6.013719 2.996075 0.000000 4.063167 7.079704 0.992456 3.529145 2.626824 4.388816 2.014480 3.258715 3.306650 4.273054 5.382180 6.650462 7.748881 2.376419 3.148429 0.000000 2.930134 8.916737 4.338705 5.733577 4.459207 6.431203 3.544934 2.141136 5.433030 1.092865 7.472231 8.673208 9.795092 3.755395 4.698747 5.229074 0.000000 3.787496 8.603462 3.743030 4.446729 3.871483 5.774348 2.792773 2.117244 4.524113 1.095507 6.654580 8.003181 9.003786 2.449822 4.497967 4.401088 1.874155 0.000000 6.934125 3.810845 5.876844 2.438728 3.900105 2.112879 4.999461 6.077852 2.551142 6.751320 1.108933 2.179193 2.672186 4.762990 4.328889 5.527086 7.656397 6.597804 0.000000 9.500098 2.924284 9.041271 6.136027 6.900533 4.590424 8.268926 9.173826 5.825130 9.962629 3.483044 2.153722 1.092881 8.301390 6.847579 8.705727 10.712797 10.009521 3.763710 0.000000 9.067767 3.779451 8.216431 4.857990 6.173862 4.016309 7.383394 8.396559 4.898708 9.062115 2.711103 2.130620 1.096054 7.192638 6.397072 7.819877 9.899853 8.927692 2.432075 1.874926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8Cl2N2O2</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="3.351495"
                                 y3="1.788306"
                                 z3="-0.103763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.812253"
                                 y3="1.658242"
                                 z3="0.16909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.832641"
                                 y3="-0.728165"
                                 z3="1.731247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.136705"
                                 y3="-2.275789"
                                 z3="-0.081873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.936225"
                                 y3="-0.225685"
                                 z3="0.308414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.365854"
                                 y3="-0.185546"
                                 z3="0.097109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.290539"
                                 y3="-0.770394"
                                 z3="0.368643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.25313"
                                 y3="0.00281"
                                 z3="-0.506491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.171494"
                                 y3="-1.020298"
                                 z3="0.08743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.990877"
                                 y3="-0.507452"
                                 z3="-1.511546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.491459"
                                 y3="-0.797909"
                                 z3="-0.170166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.788913"
                                 y3="-0.120484"
                                 z3="-0.196748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.951122"
                                 y3="-0.77038"
                                 z3="-0.480522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.222905"
                                 y3="-1.81169"
                                 z3="-0.002227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.785003"
                                 y3="0.777648"
                                 z3="0.449695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.257266"
                                 y3="-1.287367"
                                 z3="2.315374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.667427"
                                 y3="0.107121"
                                 z3="-2.110656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.926775"
                                 y3="-1.575532"
                                 z3="-1.746556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.523442"
                                 y3="-1.883651"
                                 z3="-0.393493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.916948"
                                 y3="-0.259239"
                                 z3="-0.497961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.935541"
                                 y3="-1.843714"
                                 z3="-0.701989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1144419 0.2291356 0.2056346</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= 5253 NPrTT= 25946 LenC2= 4497 LenP2D= 14493.</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= 162 RedAO= T EigKep= 2.32D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21.</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">-1450.42107001327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.24827558013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.172794433139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.58125639494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332980814810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.58058418611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000672208836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.68571979947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105135613367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72275182805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037032028579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72380630426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001054476209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72496587361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001159569345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72502089939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055025787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72502399882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003099427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512228371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098284893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512204950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512225205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512259141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512264234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512264824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512264848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512264852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.72512264852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1450.72512265</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">1.445748314832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.252276568715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.443056936205e+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=89431030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99532 IEndB=       99532 NGot=   402653184 MDV=   315387447</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387447 LenY=   315360762</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=  13203 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652808 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=89337998.</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= 13203 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 9.07D-15 1.52D-09 XBig12= 4.83D+02 1.41D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 9.07D-15 1.52D-09 XBig12= 1.58D+02 2.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 9.07D-15 1.52D-09 XBig12= 8.79D-01 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 9.07D-15 1.52D-09 XBig12= 6.90D-04 3.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.07D-15 1.52D-09 XBig12= 2.08D-07 7.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.07D-15 1.52D-09 XBig12= 3.40D-11 5.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.07D-15 1.52D-09 XBig12= 3.15D-15 5.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 with 66 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 129.00 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">192.971 8.710 120.256 1.211 14.183 73.761</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">329.721 44.241 248.203 15.500 47.795 125.491</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">PT664S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 04:58:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-100.71466 -100.71151 -18.78109 -18.76081 -14.04982 -14.03000 -10.04298 -10.01946 -9.99616 -9.98387 -9.98298 -9.94609 -9.92553 -9.19353 -9.19045 -7.01965 -7.01612 -7.00570 -7.00472 -7.00270 -7.00206 -0.98572 -0.95778 -0.87643 -0.86082 -0.80720 -0.79951 -0.71887 -0.70976 -0.66778 -0.62184 -0.56121 -0.54435 -0.50437 -0.49960 -0.48330 -0.46451 -0.43970 -0.43208 -0.41526 -0.41106 -0.39839 -0.38256 -0.36812 -0.36305 -0.35212 -0.32111 -0.31567 -0.29235 -0.28076 -0.27754 -0.26917 -0.25711 -0.24968 -0.24693 -0.23515 -0.22372</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.13159 -0.05973 -0.03366 -0.02919 -0.02758 0.01171 0.04269 0.07467 0.08769 0.09520 0.09957 0.12253 0.12531 0.13683 0.14687 0.15361 0.18154 0.18539 0.19650 0.22792 0.23919 0.24388 0.25343 0.26429 0.26880 0.28390 0.29522 0.30500 0.33186 0.33740 0.34597 0.34969 0.35179 0.36473 0.37982 0.38715 0.40265 0.41896 0.42616 0.43449 0.44676 0.48415 0.50973 0.52223 0.52789 0.53695 0.54660 0.57066 0.60043 0.63065 0.63321 0.66924 0.67073 0.68020 0.69255 0.70198 0.72610 0.73970 0.75404 0.77578 0.78887 0.80285 0.81586 0.82817 0.84231 0.86083 0.88889 0.90863 0.92802 0.95624 1.02074 1.05599 1.08335 1.12747 1.14092 1.16483 1.17049 1.19533 1.20869 1.25549 1.38993 1.45054 1.65155 1.66598 5.86616 5.87480 5.89656 5.90064 5.90157 5.90724 8.78344 8.81270 22.28248 22.35596 22.39198 22.54304 22.55512 22.63906 22.65328 31.45951 31.50442 41.47439 41.52111 217.67984 217.71427</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.054231 -0.028904 -0.393683 -0.277642 -0.352131 -0.123319 -0.186246 0.176799 0.192051 -0.576112 -0.106751 0.046167 -0.524935 0.257325 0.356467 0.359538 0.251300 0.235954 0.255059 0.259015 0.234279</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.054231 -0.028904 -0.034146 -0.277642 0.004336 -0.123319 0.071078 0.176799 0.192051 -0.088858 0.148307 0.046167 -0.031641</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">-8.82343568e-01 -8.43020583e-01 -4.73402283e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92971019e+02 8.70988037e+00 1.20256459e+02 1.21123693e+00 1.41827738e+01 7.37609478e+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">-7.2083 -0.0023 -0.0017 0.0021 1.6348 3.9719 17.5848 37.1952 41.1472</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">17.5488 37.1743 41.1282 45.5295 76.0450 139.8919 157.7808 177.8512 204.0709 216.9961 251.1799 279.7281 306.9214 353.4906 407.4469 467.1124 500.8712 510.9620 564.1159 583.9043 591.2132 626.8231 662.1044 690.9238 701.0535 727.8325 735.4617 888.5542 932.6032 934.3389 941.4594 952.3516 980.4340 998.2416 1075.4641 1121.8601 1179.4343 1233.2433 1240.2379 1315.6829 1325.1975 1356.4364 1412.0510 1418.4271 1467.1930 1588.4464 1603.4260 1618.2506 1666.0335 2995.0560 3023.1510 3114.5500 3114.8961 3228.7875 3232.5860 3531.8831 3551.1339</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">5.8296 6.7752 6.8305 8.3971 8.4532 6.0907 6.1321 4.7101 7.0883 5.4977 7.8579 1.1316 3.8266 3.4003 4.0277 4.3578 4.3593 7.9974 5.4962 5.5364 5.3814 3.7175 1.1128 1.1311 1.2823 6.4519 4.8727 2.6268 1.4268 2.0254 1.3463 2.4504 5.2261 1.5614 5.4466 1.6754 2.1840 3.2336 1.3924 1.2802 1.3551 1.3121 1.2453 1.2685 1.7902 6.2596 10.6053 5.9234 6.2415 1.0873 1.0849 1.0627 1.0640 1.1146 1.1148 1.0777 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0011 0.0055 0.0068 0.0103 0.0288 0.0702 0.0899 0.0878 0.1739 0.1525 0.2921 0.0522 0.2124 0.2503 0.3940 0.5602 0.6443 1.2302 1.0305 1.1121 1.1082 0.8606 0.2874 0.3181 0.3713 2.0137 1.5529 1.2219 0.7311 1.0418 0.7031 1.3094 2.9598 0.9167 3.7117 1.2423 1.7900 2.8976 1.2619 1.3056 1.4021 1.4224 1.4629 1.5037 2.2706 9.3055 16.0646 9.1393 10.2073 5.7464 5.8422 6.0736 6.0827 6.8463 6.8633 7.9204 7.9211</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0591 7.6765 1.0050 4.6474 1.3822 0.8868 2.6469 0.1912 0.8977 6.3143 2.5694 165.1093 8.4344 2.0296 6.8257 14.8234 24.2765 0.7904 33.1972 35.7599 12.5281 37.3912 0.2323 56.2093 53.1299 6.6051 42.8258 46.2044 147.2965 46.6052 62.9956 88.7303 67.5753 19.0149 39.2669 130.5839 147.8433 92.5290 40.6067 0.8924 114.5784 6.7624 26.2532 10.6644 560.0182 138.3998 191.1655 45.1319 26.2105 9.3855 14.6773 1.3652 0.6715 2.3614 1.4889 58.4097 16.4261</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">-0.02 -0.02 -0.14 -0.02 -0.04 0.19 0.05 0.15 0.10 0.03 0.02 -0.09 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.02 0.13 -0.03 -0.05 0.02 0.01 0.01 0.02 -0.08 -0.14 0.03 0.03 0.03 -0.12 0.02 0.02 -0.11 0.05 0.06 -0.31 0.00 -0.01 0.21 -0.02 -0.01 0.18 0.04 0.24 0.18 -0.11 -0.19 -0.06 -0.10 -0.16 0.12 0.05 0.06 -0.28 0.05 0.05 -0.30 0.08 0.09 -0.48 -0.06 0.03 0.04 0.05 0.01 -0.01 0.10 -0.11 -0.10 -0.03 -0.08 0.38 0.01 -0.03 0.03 0.00 -0.04 0.13 0.02 -0.03 -0.07 -0.06 0.05 -0.08 -0.01 -0.06 0.20 -0.12 0.14 -0.17 0.01 -0.01 0.01 0.03 0.03 -0.10 0.05 0.08 -0.28 0.01 -0.01 -0.13 0.02 -0.02 -0.04 0.16 -0.18 -0.11 -0.18 0.20 -0.18 -0.11 0.15 -0.25 0.00 0.00 -0.03 0.07 0.11 -0.37 0.04 0.09 -0.33 0.25 -0.06 0.10 -0.11 -0.03 -0.07 0.06 0.08 0.01 0.01 0.08 -0.04 -0.01 0.06 0.10 -0.02 0.05 0.03 -0.01 0.04 0.05 -0.05 -0.01 -0.04 0.00 0.07 0.03 -0.32 -0.01 -0.24 0.00 0.01 0.02 -0.03 -0.04 -0.01 0.01 -0.11 0.00 -0.05 0.03 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               <property>
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                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8Cl2N2O2/c1-4(8)3-10-7(13)11-6(12)5(2)9/h3,6,11-12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,8,7,9,2,1,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.2,13.1/rA:21ClClOO1NN2CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s1s7;s4s5s6;s8;s6;s2s11;s12;s7;s5;s3;s10;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
