<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259229</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</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="4.80015"
                        y3="-0.0334"
                        z3="0.00103"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.99991"
                        y3="1.82429"
                        z3="0.23215"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.42174"
                        y3="0.02792"
                        z3="0.08211"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.35067"
                        y3="-2.8684"
                        z3="-0.25861"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.84242"
                        y3="2.16982"
                        z3="0.29449"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.64304"
                        y3="-1.83566"
                        z3="-0.17024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74015"
                        y3="-0.48553"
                        z3="-0.00993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1180"
                        y3="0.79006"
                        z3="0.1307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.11475"
                        y3="-1.62262"
                        z3="-0.12248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.27824"
                        y3="0.90763"
                        z3="0.15586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.08572"
                        y3="-0.2585"
                        z3="0.03982"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.52107"
                        y3="-1.51768"
                        z3="-0.09854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18401"
                        y3="-0.7005"
                        z3="-0.04583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10913"
                        y3="0.48362"
                        z3="0.07119"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.48549"
                        y3="3.1812"
                        z3="0.38033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3583"
                        y3="-1.07925"
                        z3="-0.02533"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1090"
                        y3="-2.42622"
                        z3="-0.18934"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.92121"
                        y3="1.21569"
                        z3="-0.74739"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.93735"
                        y3="1.02757"
                        z3="1.02822"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.40979"
                        y3="-2.92013"
                        z3="-0.2738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83521"
                        y3="2.09238"
                        z3="0.29522"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.41118"
                        y3="3.76368"
                        z3="0.43372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.10492"
                        y3="3.25485"
                        z3="1.3007"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.12087"
                        y3="3.4447"
                        z3="-0.49373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.21967"
                        y3="-1.7696"
                        z3="0.81267"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.23843"
                        y3="-1.57815"
                        z3="-0.99219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.32303"
                        y3="-0.55927"
                        z3="0.0399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C10H11ClO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.5569999999999</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/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/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-27751.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=000259229.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 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">000259229</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 12 13 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">14 8 15 11 16 9 20 10 21 13 8 9 13 10 12 11 12 17 14 18 19 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.7697 1.363 1.4587 1.367 1.4541 1.3368 1.0605 1.3895 0.9958 1.2308 1.4262 1.4271 1.4602 1.4014 1.4104 1.4231 1.3869 1.086 1.5072 1.1141 1.1141 1.095 1.0959 1.0959 1.0946 1.0946 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 11 9 10 8 8 9 2 2 7 4 4 7 5 5 8 3 3 10 9 9 11 6 6 7 1 1 1 13 13 18 2 2 2 22 22 23 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">15 16 20 21 9 13 13 7 10 10 7 12 12 8 11 11 10 12 12 11 17 17 7 14 14 13 18 19 18 19 19 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">119.0274 117.8813 113.242 109.5261 117.3303 124.4338 118.2359 113.813 125.4276 120.7594 122.8203 114.7214 122.4583 118.8514 121.4727 119.6759 112.3531 126.2428 121.4041 118.3721 118.433 123.1949 120.4683 120.2338 119.2979 110.7265 108.9057 108.9068 110.8325 110.8315 106.5178 101.6335 109.7432 109.7404 112.2547 112.2544 110.8275 110.0036 109.9851 101.593 112.0202 111.3779 111.3821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">15 15 8 8 8 16 16 11 11 11 20 20 21 21 9 9 13 13 8 8 13 13 8 8 9 9 2 2 7 7 4 4 7 7 5 5 8 8 3 3 10 10 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 8 15 15 15 11 11 16 16 16 9 9 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">7 10 22 23 24 10 12 25 26 27 7 12 8 11 2 10 2 10 4 12 4 12 6 14 6 14 5 11 5 11 11 17 11 17 3 12 3 12 9 17 9 17 1 18 19 1 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">179.9964 -0.0076 179.9937 61.0004 -61.0145 -179.9462 0.061 61.8222 -62.024 179.9006 -0.0015 179.9971 179.9918 -0.0039 179.9982 0.002 -0.0037 -179.9999 179.9957 -0.0029 -0.0025 179.9989 -179.9933 0.008 0.0047 -179.994 0.0068 -179.9975 -179.9975 -0.0017 -179.9953 0.0007 0.0033 179.9994 0.0046 179.9978 -179.9911 0.0022 179.9894 -0.0065 -0.0029 -179.9988 0.0018 120.9758 -120.973 -179.9995 -59.0255 59.0257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 38043 LenC2= 6720 LenP2D= 22237.</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= 190 RedAO= T EigKep= 1.83D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 128</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="75">0.00671 0.00913 0.00975 0.01024 0.01492 0.01641 0.01831 0.01840 0.01908 0.01927 0.01983 0.02049 0.02073 0.02127 0.02134 0.02180 0.02182 0.06163 0.07030 0.09994 0.10040 0.10602 0.10681 0.11359 0.13707 0.15866 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16031 0.16445 0.16724 0.19479 0.23054 0.23613 0.24154 0.24995 0.25000 0.25000 0.25000 0.25295 0.26164 0.27197 0.30295 0.31626 0.32175 0.32219 0.33183 0.33924 0.34127 0.34137 0.34248 0.34291 0.34408 0.35327 0.36858 0.37860 0.37999 0.38374 0.40834 0.41691 0.43747 0.46419 0.46999 0.48294 0.49004 0.50006 0.52469 0.57455 0.74459 0.82359 1.36543</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85031660D-06.</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">0.00118332 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.52683 2.63432 2.79594 2.65031 2.77474 2.59210 1.97793 2.66778 1.88076 2.44225 2.73864 2.74417 2.78034 2.66088 2.66960 2.69837 2.64237 2.06215 2.88584 2.07732 2.07740 2.08055 2.08016 2.08012 2.08861 2.08851 2.07718 2.14580 2.06111 1.85727 1.86698 2.05999 2.17718 2.04601 2.00367 2.18133 2.09818 2.12600 2.03901 2.11817 2.13846 2.06191 2.08282 1.95261 2.19269 2.13789 2.06932 2.06070 2.15317 2.08801 2.06993 2.12524 1.96257 1.86446 1.86502 1.93923 1.93804 1.89065 1.81211 1.93517 1.93503 1.93440 1.93418 1.91150 1.93022 1.92970 1.83798 1.92088 1.92167 1.92200 3.14126 0.00021 3.13858 1.06043 -1.06679 3.13773 -0.00370 1.06558 -1.06651 3.14107 0.00020 -3.14094 3.13865 -0.00249 -3.14047 0.00061 0.00164 -3.14047 3.14094 -0.00112 -0.00113 3.13999 -3.14018 0.00349 0.00193 -3.13759 0.00012 3.14125 -3.14090 0.00023 -3.14127 0.00089 0.00077 -3.14026 -0.00090 3.14054 3.14113 -0.00062 3.14153 -0.00066 0.00012 3.14111 0.00029 2.08915 -2.08848 3.13983 -1.05449 1.05106</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00008 0.00004 0.00017 -0.00029 0.00005 -0.00061 0.00045 -0.00014 -0.00014 0.00016 0.00029 0.00006 0.00000 -0.00013 0.00030 0.00017 0.00013 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00032 0.00002 0.00014 0.00003 -0.00017 0.00002 -0.00001 -0.00001 -0.00022 0.00041 -0.00019 -0.00005 0.00007 -0.00003 -0.00003 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00014 0.00002 -0.00016 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00007 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">0.00019 0.00003 0.00018 -0.00004 0.00011 -0.00032 0.00049 -0.00013 -0.00004 -0.00009 0.00014 -0.00002 -0.00017 0.00002 0.00013 0.00020 0.00008 -0.00006 0.00011 -0.00004 -0.00005 -0.00002 -0.00004 -0.00003 -0.00006 -0.00006 0.00003 0.00002 0.00035 0.00016 0.00002 0.00009 -0.00006 -0.00003 -0.00010 0.00014 -0.00004 -0.00009 0.00013 -0.00004 -0.00013 0.00015 -0.00002 0.00010 -0.00010 0.00000 0.00000 -0.00002 0.00001 -0.00017 0.00025 -0.00007 0.00060 -0.00016 -0.00015 0.00000 0.00002 -0.00034 0.00024 -0.00003 -0.00007 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00015 0.00005 -0.00009 -0.00008 -0.00005 0.00004 -0.00015 -0.00022 -0.00011 0.00002 0.00002 0.00011 0.00006 0.00008 -0.00005 -0.00010 0.00000 0.00002 0.00006 -0.00002 0.00007 -0.00001 -0.00007 -0.00001 -0.00007 -0.00002 -0.00022 0.00013 -0.00021 0.00013 -0.00004 -0.00006 0.00006 0.00004 0.00008 0.00004 0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00012 0.00032 -0.00010 -0.00022 -0.00002 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">0.00057 0.00006 0.00046 -0.00064 0.00000 -0.00140 0.00183 -0.00033 -0.00025 0.00027 0.00074 0.00028 -0.00010 -0.00037 0.00071 0.00032 0.00019 0.00009 -0.00041 0.00001 -0.00003 0.00001 0.00008 0.00015 0.00009 0.00007 0.00004 -0.00025 -0.00023 -0.00248 0.00026 0.00043 0.00004 -0.00047 0.00010 -0.00010 0.00000 -0.00092 0.00161 -0.00069 -0.00010 0.00029 -0.00019 -0.00022 -0.00007 0.00029 0.00016 -0.00013 -0.00003 0.00088 -0.00041 -0.00046 -0.00007 0.00028 0.00034 0.00010 -0.00001 -0.00065 -0.00036 -0.00001 -0.00020 0.00014 0.00007 0.00032 -0.00010 -0.00004 0.00002 0.00021 -0.00003 -0.00007 0.00045 0.00021 -0.00064 -0.00059 -0.00085 -0.00026 -0.00004 0.00018 0.00001 0.00010 -0.00075 -0.00088 0.00006 0.00010 0.00025 0.00048 0.00029 0.00052 -0.00070 -0.00057 -0.00073 -0.00060 0.00124 -0.00134 0.00128 -0.00130 0.00012 0.00009 -0.00013 -0.00016 0.00045 0.00026 0.00033 0.00013 0.00008 -0.00013 0.00012 -0.00009 -0.00023 -0.00002 0.00001 0.00021 -0.00150 -0.00113 -0.00189 0.00105 0.00142 0.00066</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00075 0.00009 0.00064 -0.00069 0.00011 -0.00171 0.00232 -0.00046 -0.00030 0.00018 0.00088 0.00025 -0.00027 -0.00034 0.00084 0.00052 0.00026 0.00003 -0.00029 -0.00003 -0.00008 -0.00001 0.00004 0.00012 0.00003 0.00001 0.00007 -0.00023 0.00012 -0.00232 0.00029 0.00052 -0.00002 -0.00050 0.00000 0.00004 -0.00004 -0.00101 0.00174 -0.00073 -0.00023 0.00044 -0.00021 -0.00013 -0.00017 0.00029 0.00016 -0.00015 -0.00001 0.00070 -0.00017 -0.00053 0.00053 0.00012 0.00019 0.00010 0.00001 -0.00099 -0.00012 -0.00004 -0.00027 0.00010 0.00002 0.00029 -0.00011 -0.00005 0.00017 0.00026 -0.00013 -0.00015 0.00041 0.00026 -0.00079 -0.00081 -0.00096 -0.00023 -0.00002 0.00029 0.00007 0.00018 -0.00080 -0.00098 0.00006 0.00012 0.00032 0.00046 0.00036 0.00050 -0.00077 -0.00057 -0.00081 -0.00062 0.00102 -0.00121 0.00106 -0.00117 0.00009 0.00003 -0.00007 -0.00013 0.00053 0.00030 0.00035 0.00012 0.00004 -0.00017 0.00010 -0.00011 -0.00024 0.00001 0.00000 0.00025 -0.00138 -0.00080 -0.00199 0.00082 0.00140 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.52759 2.63441 2.79658 2.64962 2.77485 2.59039 1.98025 2.66732 1.88047 2.44243 2.73952 2.74442 2.78007 2.66054 2.67044 2.69889 2.64264 2.06219 2.88555 2.07729 2.07732 2.08055 2.08020 2.08024 2.08864 2.08853 2.07725 2.14557 2.06123 1.85494 1.86727 2.06051 2.17716 2.04551 2.00368 2.18137 2.09814 2.12499 2.04075 2.11744 2.13823 2.06235 2.08261 1.95248 2.19252 2.13818 2.06948 2.06055 2.15316 2.08871 2.06977 2.12471 1.96309 1.86457 1.86521 1.93932 1.93805 1.88966 1.81200 1.93512 1.93477 1.93450 1.93420 1.91179 1.93011 1.92964 1.83814 1.92114 1.92154 1.92185 -3.14152 0.00046 3.13779 1.05962 -1.06775 3.13750 -0.00372 1.06587 -1.06644 3.14125 -0.00060 3.14126 3.13871 -0.00237 -3.14016 0.00106 0.00200 -3.13996 3.14017 -0.00170 -0.00194 3.13937 -3.13916 0.00228 0.00299 -3.13875 0.00021 3.14128 -3.14097 0.00010 -3.14074 0.00119 0.00112 -3.14014 -0.00086 3.14037 3.14123 -0.00073 3.14129 -0.00065 0.00012 3.14136 -0.00109 2.08835 -2.09047 3.14065 -1.05309 1.05128</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">0.000606 0.000113 0.008400 0.001184</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">-2.899355e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 12 13 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">14 8 15 11 16 9 20 10 21 13 8 9 13 10 12 11 12 17 14 18 19 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8663 1.394 1.4795 1.4025 1.4683 1.3717 1.0467 1.4117 0.9953 1.2924 1.4492 1.4522 1.4713 1.4081 1.4127 1.4279 1.3983 1.0912 1.5271 1.0993 1.0993 1.101 1.1008 1.1008 1.1052 1.1052 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 11 9 10 8 8 9 2 2 7 4 4 7 5 5 8 3 3 10 9 9 11 6 6 7 1 1 1 13 13 18 2 2 2 22 22 23 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">15 16 20 21 9 13 13 7 10 10 7 12 12 8 11 11 10 12 12 11 17 17 7 14 14 13 18 19 18 19 19 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">122.9453 118.093 106.4135 106.9701 118.0288 124.7435 117.2277 114.8021 124.9809 120.217 121.8109 116.8267 121.3623 122.5247 118.1386 119.3366 111.8763 125.6316 122.492 118.5632 118.0692 123.3676 119.6341 118.5983 121.7675 112.4467 106.8254 106.858 111.1094 111.0414 108.3261 103.8265 110.8769 110.8692 110.8332 110.8206 109.5209 110.5934 110.5634 105.3083 110.0583 110.1035 110.1226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">15 15 8 8 8 16 16 11 11 11 20 20 21 21 9 9 13 13 8 8 13 13 8 8 9 9 2 2 7 7 4 4 7 7 5 5 8 8 3 3 10 10 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 2 2 2 2 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 8 15 15 15 11 11 16 16 16 9 9 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">7 10 22 23 24 10 12 25 26 27 7 12 8 11 2 10 2 10 4 12 4 12 6 14 6 14 5 11 5 11 11 17 11 17 3 12 3 12 9 17 9 17 1 18 19 1 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-180.0192 0.0118 179.8272 60.758 -61.1223 179.7787 -0.2119 61.0533 -61.1064 179.9699 0.0115 180.0372 179.8314 -0.1427 -179.9358 0.0348 0.0939 -179.9354 179.9625 -0.0644 -0.065 179.9081 -179.9189 0.1999 0.1107 -179.7705 0.0069 179.9806 -179.9606 0.0132 -179.9817 0.0509 0.044 -179.9235 -0.0515 179.9394 179.9736 -0.0355 179.9964 -0.038 0.0068 179.9724 0.0165 119.6996 -119.6609 179.8989 -60.418</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.800153"
                                 y3="-0.033404"
                                 z3="0.001029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.999911"
                                 y3="1.824289"
                                 z3="0.232153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.421738"
                                 y3="0.027921"
                                 z3="0.082107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.350669"
                                 y3="-2.868399"
                                 z3="-0.258608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.842423"
                                 y3="2.16982"
                                 z3="0.294487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.643039"
                                 y3="-1.835658"
                                 z3="-0.170236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.740149"
                                 y3="-0.485525"
                                 z3="-0.009928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.117996"
                                 y3="0.790063"
                                 z3="0.130695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.11475"
                                 y3="-1.622624"
                                 z3="-0.122478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.27824"
                                 y3="0.907628"
                                 z3="0.155863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.085718"
                                 y3="-0.258501"
                                 z3="0.039817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.521065"
                                 y3="-1.517675"
                                 z3="-0.098537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.184006"
                                 y3="-0.700501"
                                 z3="-0.045833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.109133"
                                 y3="0.483621"
                                 z3="0.071193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.48549"
                                 y3="3.181201"
                                 z3="0.380326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.358298"
                                 y3="-1.079249"
                                 z3="-0.025331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.108998"
                                 y3="-2.426223"
                                 z3="-0.189344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.921206"
                                 y3="1.21569"
                                 z3="-0.747394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.937346"
                                 y3="1.02757"
                                 z3="1.028225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.409785"
                                 y3="-2.920126"
                                 z3="-0.273797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.835207"
                                 y3="2.092376"
                                 z3="0.295217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.411177"
                                 y3="3.763679"
                                 z3="0.433721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.104919"
                                 y3="3.254852"
                                 z3="1.300696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.120867"
                                 y3="3.4447"
                                 z3="-0.493733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.219669"
                                 y3="-1.769598"
                                 z3="0.812674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.238434"
                                 y3="-1.578151"
                                 z3="-0.992185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.323035"
                                 y3="-0.559274"
                                 z3="0.039903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.5569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.236305 0.000000 8.222519 4.774980 0.000000 5.282283 4.762739 4.768208 0.000000 7.004579 2.863938 2.669658 5.522610 0.000000 2.816131 4.031997 6.349655 2.515815 6.031516 0.000000 4.085115 2.336947 4.194449 2.427267 3.716612 2.338707 0.000000 4.755787 1.362971 3.621179 3.686467 2.402873 3.655245 1.426175 0.000000 5.166928 3.639978 3.701665 1.336825 4.188239 2.766417 1.427065 2.437073 0.000000 6.152754 2.456839 2.318169 4.133220 1.389477 4.796706 2.458100 1.401403 2.798814 0.000000 6.889658 3.727749 1.367032 3.582821 2.453730 4.989257 2.835408 2.442151 2.402475 1.423146 0.000000 6.493903 4.199214 2.456432 2.313756 3.722279 4.176843 2.487222 2.839846 1.410429 2.450669 1.386901 0.000000 2.700267 2.802485 5.654320 2.847135 4.956480 1.230759 1.460215 2.553692 2.477996 3.822814 4.293395 3.794483 0.000000 1.769685 2.504419 6.546759 4.353611 5.235555 2.377937 2.560842 3.007382 3.855801 4.408627 5.247686 5.047051 1.507216 0.000000 5.393873 1.458696 5.029765 6.084741 2.539575 5.488808 3.696218 2.432058 4.867220 2.886219 4.307970 5.131765 4.258424 3.775712 0.000000 9.218010 6.099773 1.454137 5.042801 4.121694 7.043570 5.132924 4.853440 4.279298 3.669778 2.417125 2.871840 6.553290 7.629837 6.463612 0.000000 7.314246 5.282975 2.796390 2.500056 4.629122 4.788631 3.451976 3.925102 2.151108 3.453098 2.179926 1.085988 4.629103 5.980298 6.204764 2.626897 0.000000 2.377144 2.240821 6.506290 4.850397 4.968706 3.117886 2.862691 2.968196 4.202806 4.306521 5.278468 5.256051 2.169663 1.114148 3.326815 7.666766 6.235215 0.000000 2.377151 2.241015 6.506334 4.850300 4.968833 3.117852 2.862672 2.968283 4.202730 4.306573 5.278456 5.255977 2.169643 1.114137 3.327085 7.666491 6.235122 1.785629 0.000000 4.461310 4.788889 5.671090 1.060487 6.066906 1.645512 2.538764 3.949409 2.007639 4.696998 4.404673 3.253839 2.361805 3.819986 6.205513 6.059814 3.554280 4.428731 4.428658 0.000000 7.931217 3.844994 2.156713 5.921640 0.995800 6.757017 4.418355 3.231794 4.623481 1.961426 2.480642 3.861927 5.754040 6.162261 3.495685 3.532954 4.602164 5.915396 5.915529 6.593096 0.000000 5.107859 1.992738 6.118545 6.751922 3.625698 5.764965 4.324678 3.256767 5.625840 3.932836 5.344284 6.064160 4.555891 3.711235 1.095001 7.546623 7.148058 3.188647 3.188874 6.721148 4.565546 0.000000 6.046610 2.099749 4.785325 6.335076 2.282251 5.968937 4.052443 2.737477 5.080875 2.863003 4.225758 5.171106 4.764151 4.418317 1.095942 6.215626 6.205736 4.184529 3.780265 6.550092 3.133179 1.819093 0.000000 6.046357 2.099711 4.785574 6.335049 2.282622 5.968753 4.052417 2.737529 5.080909 2.863254 4.225993 5.171257 4.764005 4.418148 1.095938 6.216216 6.205889 3.779820 4.184679 6.549983 3.133507 1.819087 1.804514 0.000000 9.221189 6.363729 2.097974 4.821099 4.630208 6.933054 5.188961 5.082548 4.212656 4.031246 2.726622 2.859412 6.548821 7.703125 6.843673 1.094556 2.426959 7.895432 7.687228 5.847639 4.135135 7.903619 6.512636 6.759865 0.000000 9.223273 6.365207 2.097752 4.823146 4.630732 6.935170 5.190852 5.084071 4.214634 4.032352 2.727763 2.861181 6.550846 7.705090 6.844755 1.094567 2.428637 7.689338 7.897066 5.849731 4.135120 7.904838 6.760264 6.513973 1.815081 0.000000 10.136912 6.760028 1.990354 6.132869 4.430285 8.070418 6.063837 5.606583 5.318206 4.304139 3.251259 3.923350 7.508859 8.496474 6.917081 1.097883 3.723988 8.469820 8.469283 7.141631 3.644958 8.012030 6.585278 6.586283 1.810932 1.810987 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8233323 0.2893085 0.2149764</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.76454 -9.99652 -9.98693 -9.98322 -9.98022 -9.97209 -9.97035 -9.94726 -9.94282 -9.91924 -9.90812 -9.15657 -6.98229 -6.96819 -6.96801 -1.01984 -1.00506 -0.99681 -0.97618 -0.96609 -0.79342 -0.78344 -0.72650 -0.69587 -0.67719 -0.65104 -0.63215 -0.58330 -0.55679 -0.53959 -0.51717 -0.49585 -0.47290 -0.46046 -0.44839 -0.44634 -0.43720 -0.43663 -0.41707 -0.40111 -0.39620 -0.38675 -0.38475 -0.38315 -0.36014 -0.35719 -0.33261 -0.33231 -0.32326 -0.32153 -0.30795 -0.30134 -0.28438 -0.24300 -0.24035 -0.23983 -0.21870 -0.21318 -0.17581</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08268 -0.02379 0.00150 0.00435 0.02618 0.04615 0.07170 0.07438 0.08519 0.09458 0.10062 0.11288 0.12182 0.13628 0.14684 0.15574 0.15780 0.16853 0.18303 0.18841 0.19337 0.20025 0.20694 0.21602 0.22211 0.23874 0.24060 0.25669 0.26090 0.26251 0.27131 0.28371 0.28878 0.28894 0.29674 0.31888 0.32001 0.33303 0.34830 0.35065 0.37917 0.38864 0.39086 0.39211 0.40739 0.41645 0.42650 0.42705 0.44034 0.45318 0.45369 0.48346 0.50157 0.52724 0.54273 0.54333 0.56666 0.58181 0.59780 0.61778 0.65011 0.65842 0.66977 0.68938 0.70194 0.70990 0.71786 0.73371 0.75188 0.78026 0.78651 0.78751 0.81976 0.83022 0.85628 0.86421 0.89340 0.89650 0.92953 0.93213 0.96959 0.98468 0.99427 1.02409 1.03911 1.04517 1.05720 1.06005 1.06980 1.08572 1.10641 1.11604 1.13736 1.15156 1.15237 1.17357 1.20694 1.20949 1.35675 1.38050 1.42123 1.65394 1.68513 1.76864 1.81529 1.83705 5.91403 5.93146 5.93712 8.78464 22.24513 22.49687 22.50644 22.54126 22.56621 22.59922 22.63108 22.69895 22.70915 22.79266 41.50648 41.52503 41.53885 41.55898 41.57900 217.67851</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string"
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                        <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  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">15  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">16  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">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74381 1.22406 0.97392 1.01131 1.08276 0.91998 1.78384 1.80177 1.80315 0.22875 0.22740 0.22759 0.68423 0.91123 0.92547 0.55987 0.92496 0.97239 1.13225 0.85940 0.93965 0.89583 1.17647 0.98434 1.30061 0.38226 0.15216 0.47642 1.13222 0.85948 0.93577 0.89147 0.99729 1.15666 1.31075 0.17939 0.35797 0.48272 1.13222 0.85952 0.94087 0.89090 1.13710 1.09364 1.24759 0.31185 0.30097 0.49580 1.13225 0.85949 0.94136 0.90400 1.05408 1.09399 1.32575 0.26387 0.35738 0.53563 1.13239 0.85931 0.96135 0.86428 1.30255 1.09661 1.02243 0.42926 0.22342 0.38163 1.17413 0.81393 0.73492 0.46844 0.89545 0.89564 0.88979 -0.01982 -0.18201 0.28354 1.17433 0.81379 0.76755 0.31792 0.89125 0.84421 0.83638 0.02667 -0.04661 0.20350 1.17440 0.81381 0.77473 0.31142 0.94285 0.82051 0.78547 0.05662 -0.02620 0.17089 1.17420 0.81397 0.75333 0.31775 0.90717 0.78937 0.91069 0.14244 0.03006 0.23434 1.17435 0.81389 0.77329 0.26911 0.76920 0.96672 0.83410 -0.05194 -0.11015 0.21018 1.17417 0.81409 0.73639 0.54663 0.90950 0.92224 0.85997 0.15367 0.13678 0.28883 1.17451 0.81375 0.79076 0.25264 0.93363 0.87883 0.70097 0.01089 0.01867 0.14228 1.17430 0.81394 0.72569 0.84960 0.75431 0.93402 0.97568 0.04327 0.15391 0.28912 1.17436 0.81416 0.75524 0.68131 0.96376 0.68753 0.98494 0.15816 0.06842 0.20666 1.17434 0.81425 0.75308 0.68718 0.83744 0.82497 0.98169 0.14602 0.11864 0.18431 0.51102 0.21382 0.49710 0.21524 0.49711 0.21523 0.42066 0.17184 0.46781 0.14387 0.51806 0.26143 0.51327 0.23979 0.51329 0.23982 0.51489 0.24715 0.51489 0.24714 0.51365 0.24273</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.9663 2.9867 0.3812</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5891</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.4709 -97.4118 -99.9117</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.4011 0.7440 0.3166</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1273 1.1864 -1.3136 10.4011 0.7440 0.3166</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-291.3015 48.7330 -11.9470 -44.8880 1.0831 -2.5178 -31.3430 5.5299 -0.2161 -0.8986</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4281.7650 -1527.2444 -134.2866 92.5667 14.5830 -11.2719 -70.9732 12.7610 -74.7835 -920.6381 -736.5225 -280.0065 -20.6277 3.6900 -5.6779</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="4.948872"
                                 y3="-0.133591"
                                 z3="-0.006947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.980105"
                                 y3="1.887875"
                                 z3="0.236319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.473107"
                                 y3="0.023343"
                                 z3="0.087123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.385998"
                                 y3="-2.912188"
                                 z3="-0.265745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.973689"
                                 y3="2.157921"
                                 z3="0.295435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.638178"
                                 y3="-1.908021"
                                 z3="-0.181819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.727435"
                                 y3="-0.481426"
                                 z3="-0.010799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.095981"
                                 y3="0.815072"
                                 z3="0.132795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.128924"
                                 y3="-1.648526"
                                 z3="-0.126013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.307902"
                                 y3="0.920597"
                                 z3="0.158561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.100568"
                                 y3="-0.261387"
                                 z3="0.042182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.536627"
                                 y3="-1.533143"
                                 z3="-0.098544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.180907"
                                 y3="-0.70663"
                                 z3="-0.048359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.176308"
                                 y3="0.445522"
                                 z3="0.069188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.530556"
                                 y3="3.289225"
                                 z3="0.388575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.415708"
                                 y3="-1.096777"
                                 z3="-0.026128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.128454"
                                 y3="-2.445571"
                                 z3="-0.18816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.042609"
                                 y3="1.1691"
                                 z3="-0.747486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.054994"
                                 y3="0.976036"
                                 z3="1.024344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.427559"
                                 y3="-2.808848"
                                 z3="-0.265376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.950063"
                                 y3="1.965398"
                                 z3="0.282619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.469114"
                                 y3="3.862286"
                                 z3="0.442168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.057801"
                                 y3="3.414483"
                                 z3="1.310444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.071304"
                                 y3="3.604262"
                                 z3="-0.477549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.272337"
                                 y3="-1.811062"
                                 z3="0.80502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.290602"
                                 y3="-1.612931"
                                 z3="-0.995348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.414828"
                                 y3="-0.642516"
                                 z3="0.034201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.5569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.460562 0.000000 8.423966 4.830097 0.000000 5.348588 4.862678 4.861538 0.000000 7.298241 2.966702 2.616882 5.620414 0.000000 2.918645 4.163276 6.414850 2.467328 6.166763 0.000000 4.235745 2.395515 4.231895 2.467830 3.788931 2.390682 0.000000 4.946720 1.394022 3.656133 3.759710 2.472494 3.738581 1.449227 0.000000 5.300304 3.723891 3.744881 1.371682 4.250861 2.779803 1.452153 2.487345 0.000000 6.347119 2.485286 2.344842 4.211837 1.411729 4.867081 2.477285 1.408079 2.841015 0.000000 7.050769 3.761324 1.402482 3.647543 2.435834 5.021682 2.837044 2.447815 2.416573 1.427918 0.000000 6.635422 4.260216 2.491401 2.371963 3.737673 4.192429 2.497956 2.869328 1.412691 2.477753 1.398284 0.000000 2.826963 2.873051 5.702551 2.851919 5.058114 1.292381 1.471295 2.587530 2.495700 3.855187 4.305515 3.808635 0.000000 1.866321 2.632797 6.662828 4.378610 5.431939 2.427294 2.619658 3.103067 3.917614 4.510190 5.324083 5.114196 1.527120 0.000000 5.603001 1.479547 5.175537 6.237512 2.749504 5.637267 3.796850 2.525017 5.008104 3.007197 4.432792 5.269323 4.345276 3.897262 0.000000 9.414003 6.171858 1.468329 5.139018 4.081656 7.102088 5.179846 4.902628 4.323299 3.709766 2.462198 2.912862 6.608179 7.747675 6.623785 0.000000 7.447592 5.349960 2.824784 2.558558 4.631409 4.796851 3.470652 3.960166 2.153430 3.482040 2.196473 1.091244 4.649092 6.046912 6.347507 2.660268 0.000000 2.424714 2.395502 6.668125 4.893524 5.218113 3.154714 2.937171 3.095618 4.287642 4.450800 5.396493 5.356552 2.179374 1.099270 3.477926 7.828221 6.333923 0.000000 2.425202 2.399499 6.663491 4.889392 5.216878 3.153783 2.934833 3.094596 4.283571 4.448316 5.392186 5.351620 2.178551 1.099311 3.482504 7.823773 6.328167 1.782360 0.000000 4.429833 4.744588 5.671163 1.046676 6.045808 1.511313 2.443743 3.881293 1.946383 4.644483 4.362548 3.231355 2.243646 3.709579 6.198287 6.093619 3.575355 4.320287 4.317090 0.000000 8.178189 3.931206 2.020736 5.934716 0.995256 6.815242 4.426854 3.259460 4.602853 1.950307 2.395418 3.792477 5.794492 6.315695 3.725380 3.408865 4.511466 6.132482 6.131044 6.500562 0.000000 5.317655 2.044457 6.268101 6.896940 3.844384 5.920517 4.429797 3.356593 5.765901 4.055341 5.468756 6.199799 4.649974 3.837695 1.100982 7.709912 7.288955 3.338325 3.344306 6.708679 4.811732 0.000000 6.276235 2.135772 4.965950 6.535143 2.505956 6.150138 4.188123 2.857873 5.263319 3.018121 4.392425 5.352679 4.882799 4.562335 1.100771 6.413208 6.393250 4.346189 3.964514 6.589335 3.394326 1.812705 0.000000 6.276558 2.135663 4.971327 6.535909 2.511668 6.149310 4.189115 2.860084 5.264854 3.022560 4.396734 5.355721 4.882668 4.563282 1.100752 6.416961 6.396568 3.962239 4.351666 6.589354 3.398674 1.812552 1.798087 0.000000 9.407651 6.449318 2.125838 4.905008 4.614790 6.981294 5.237482 5.141077 4.249837 4.082615 2.774887 2.894439 6.602453 7.817668 7.018130 1.105244 2.446476 8.049850 7.842563 5.884738 4.035216 8.079777 6.732317 6.972761 0.000000 9.409212 6.446162 2.125426 4.908256 4.610155 6.982614 5.237398 5.139068 4.251656 4.080046 2.774778 2.897413 6.602924 7.818262 7.013555 1.105195 2.453513 7.847109 8.046098 5.887313 4.029229 8.075815 6.964781 6.729762 1.811330 0.000000 10.376269 6.880327 2.053399 6.236261 4.444336 8.154696 6.144539 5.701166 5.383168 4.396092 3.336112 3.981367 7.596454 8.659830 7.136649 1.099197 3.755090 8.684539 8.679745 7.183384 3.596942 8.237010 6.840012 6.844724 1.806916 1.807086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7924495 0.2765284 0.2058103</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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 38043 LenC2= 6688 LenP2D= 22014.</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= 190 RedAO= T EigKep= 1.97D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">-1222.55397152851</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62851728010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074545751587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.69690519142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068387911318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.24102574728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.455879444141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.74067230543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499646558156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78155603235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040883726922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78246770377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000911671418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78255075301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083049241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78256689522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016142207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78256981421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002918988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257013429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257037082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257018776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257054892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000361164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257055375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257055415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257055417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257055421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.78257055420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1222.78257055</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">1.219028553024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.371135817907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.683982172642e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.74073416e+00 1.17505249e+00 1.49982967e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041008521 -0.007856976 -0.001235760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959165 0.010881038 0.001116681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012816773 0.009711356 0.001168486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031746826 -0.042167163 -0.004756292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026105263 0.009645594 0.001260793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029160628 -0.071456144 -0.007798474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005245758 -0.001671417 -0.000136445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006690769 -0.015456197 -0.001554724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009083753 0.008337391 0.000944326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010798086 -0.006512415 -0.000759556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016176675 0.009001048 0.000785700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001806526 -0.001851064 -0.000205512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032738335 0.055151438 0.006136805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017564851 0.024746628 0.002789400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010907962 0.009335677 0.000879308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006913238 0.011741786 0.001264673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000818084 -0.003476244 -0.000326619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425711 -0.006421646 0.006675864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195761 -0.004863325 -0.007869873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022871258 0.015539832 0.001849238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002856429 -0.002372473 -0.000320765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502894 0.008152086 0.000858612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083265 0.005122826 0.001002328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145494 0.005129238 0.000076575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100911 -0.006178591 0.003516154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001195573 -0.005276224 -0.004678484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005171858 -0.006936058 -0.000682438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071456144</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015495568</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">-1222.80407287564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80454032763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467451989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80453007109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010256538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80454452676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014455671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450039047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044136296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450010448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000285985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450067395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450078985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450085348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450085524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450085546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450085548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80450085547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1222.80450086</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">1.218101484716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.322859345939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.660301190636e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.678505 -18.831936 -18.814259 -18.800384 -18.775415 -18.769869 -10.007708 -9.996420 -9.995920 -9.988004 -9.979596 -9.977663 -9.957693 -9.955654 -9.936290 -9.918249 -9.157163 -6.983396 -6.968950 -6.968856 -1.011381 -0.990397 -0.981616 -0.969771 -0.946992 -0.794833 -0.764091 -0.725206 -0.698115 -0.677865 -0.652693 -0.638633 -0.583683 -0.558130 -0.539557 -0.516970 -0.498212 -0.472512 -0.461187 -0.443488 -0.442649 -0.436979 -0.431430 -0.415712 -0.405147 -0.396463 -0.388971 -0.385221 -0.382555 -0.354682 -0.353985 -0.334242 -0.328180 -0.325481 -0.319576 -0.310551 -0.303445 -0.290340 -0.247055 -0.242873 -0.242746 -0.223214 -0.219145 -0.184370 -0.098171 -0.032246 -0.016957 -0.009817 -0.006614 0.027909 0.066834 0.070710 0.086384 0.087705 0.101769 0.103723 0.125535 0.128649 0.141986 0.146743 0.149523 0.164226 0.172135 0.173716 0.187827 0.188620 0.195850 0.207725 0.209453 0.232783 0.234716 0.247295 0.258658 0.258900 0.263502 0.269015 0.278591 0.282634 0.286392 0.310155 0.318075 0.322652 0.341856 0.345118 0.362597 0.373339 0.380026 0.390030 0.390133 0.398916 0.412914 0.421440 0.422404 0.429152 0.449459 0.465179 0.480093 0.518040 0.528040 0.539660 0.547731 0.561168 0.591330 0.606923 0.636199 0.650098 0.659090 0.680864 0.693610 0.699220 0.720046 0.732284 0.745917 0.775287 0.779159 0.780666 0.815979 0.825595 0.842928 0.853340 0.886763 0.903294 0.919571 0.923528 0.943039 0.975018 1.002174 1.023749 1.029289 1.044908 1.054593 1.059469 1.063932 1.078174 1.107027 1.109455 1.135704 1.136855 1.153557 1.164988 1.201628 1.208844 1.344976 1.347606 1.387442 1.639140 1.689756 1.754993 1.797893 1.811686 5.910736 5.927405 5.936572 8.730874 22.232931 22.486257 22.490412 22.522120 22.549905 22.585006 22.608943 22.676955 22.695031 22.765463 41.494162 41.519636 41.532007 41.551963 41.566687 217.611654</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1797.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:36:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O O O C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.006479 -0.299405 -0.303729 -0.410458 -0.467797 -0.273229 0.045992 0.171020 0.175504 -0.073329 0.351246 -0.542256 0.283073 -0.713849 -0.494544 -0.521934 0.275156 0.287658 0.287657 0.407492 0.388315 0.220512 0.246933 0.246895 0.237956 0.237971 0.243629</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74383 1.22403 0.97421 1.01164 1.08505 0.92469 1.78266 1.80149 1.80318 0.22929 0.22770 0.22783 0.66347 0.90429 0.92302 0.58989 0.93827 0.98662 1.13228 0.85944 0.93793 0.90380 1.17318 0.96847 1.30012 0.39277 0.16192 0.47982 1.13227 0.85946 0.93635 0.90469 0.98316 1.14695 1.31153 0.19588 0.36948 0.48933 1.13230 0.85942 0.94780 0.90016 1.14292 1.07578 1.23604 0.28645 0.31586 0.49737 1.13228 0.85947 0.94326 0.91029 1.03935 1.09717 1.32271 0.24839 0.37206 0.53546 1.13249 0.85923 0.96371 0.89518 1.29213 1.06098 1.03065 0.44428 0.22625 0.40219 1.17419 0.81399 0.73386 0.49263 0.88207 0.88366 0.88436 -0.04210 -0.20784 0.28715 1.17439 0.81383 0.76481 0.36004 0.87944 0.82573 0.83453 0.03644 -0.04709 0.20427 1.17446 0.81384 0.77160 0.35403 0.93323 0.81115 0.77674 0.05804 -0.02266 0.17872 1.17425 0.81399 0.75323 0.34006 0.90012 0.78930 0.89954 0.10149 0.03719 0.23415 1.17441 0.81390 0.77192 0.31091 0.75296 0.96110 0.82876 -0.05168 -0.11096 0.21346 1.17420 0.81410 0.73744 0.54981 0.90854 0.91925 0.85097 0.15724 0.13182 0.28335 1.17461 0.81380 0.78824 0.32194 0.91953 0.85444 0.68821 -0.02079 0.01535 0.15892 1.17440 0.81397 0.72807 0.84789 0.71822 0.91574 0.98221 0.06571 0.16948 0.26298 1.17438 0.81425 0.75327 0.68385 0.96787 0.67221 0.98235 0.16847 0.06319 0.20838 1.17436 0.81430 0.75039 0.69088 0.84160 0.81335 0.97558 0.14901 0.12094 0.18745 0.50822 0.21846 0.50288 0.20655 0.50291 0.20689 0.43539 0.17725 0.46779 0.14087 0.51364 0.26054 0.51126 0.24231 0.51131 0.24255 0.51070 0.25181 0.51069 0.25171 0.51224 0.24107</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O O O C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.041168 -0.309720 -0.329113 -0.394101 -0.460440 -0.307083 0.098029 0.153613 0.150851 -0.043324 0.335213 -0.526717 0.285738 -0.678669 -0.488218 -0.517856 0.273321 0.290575 0.290198 0.387353 0.391342 0.225821 0.246439 0.246137 0.237495 0.237597 0.246689</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">-2.81278896e+00 1.38178637e+00 1.71368821e-01</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">-7.1494 3.5122 0.4356</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9774</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.2506 -98.9941 -100.4673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.1415 1.1556 0.1663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9867 0.2432 -1.2300 14.1415 1.1556 0.1663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-306.2416 68.3943 -11.5549 -46.3829 1.3729 -2.4949 -32.0053 7.4357 1.3961 -0.7658</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4439.1154 -1589.2898 -135.6261 150.5491 20.4120 46.4006 -74.0273 16.1324 -78.0335 -971.7225 -771.7732 -290.7020 -22.9486 8.3784 2.4971</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">-1222.8045009</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.808E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.782E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7336091,0.1808486,-0.9144577,10.5138737,0.8591572,0.1236577</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11Cl1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.812789 1.3817864 0.1713688</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="4.9488718"
                        y3="-0.13359139"
                        z3="-0.00694731">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077713 -0.000023058 -0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000052929 -0.000101637 -0.000039824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000322718 -0.000017063 -0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000548169 0.000394397 0.000062359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038822 -0.000144292 -0.000018884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000106709 -0.000130087 -0.000023170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000068499 0.000002722 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000220450 0.000250890 0.000021336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000448180 -0.000982006 -0.000111351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000073286 0.000266716 0.000031343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000362627 -0.000003540 0.000005078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000235155 0.000179243 0.000025985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000119995 -0.000062611 0.000059694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039373 -0.000051467 -0.000015406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000053779 0.000166894 0.000059293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008051 -0.000007328 -0.000006914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002121 -0.000042299 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000062010 0.000052071 0.000054840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000071392 0.000056890 -0.000051413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000433619 0.000211411 -0.000012240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000130278 0.000035701 0.000003006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017118 -0.000007628 -0.000003339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011564 -0.000002836 0.000036724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014746 0.000002941 -0.000063338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004375 -0.000015866 0.000039833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001153 -0.000007542 -0.000038102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000024762 -0.000020613 -0.000005063</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.98010512"
                        y3="1.88787476"
                        z3="0.23631922"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.47310739"
                        y3="0.02334311"
                        z3="0.0871226"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.38599763"
                        y3="-2.91218826"
                        z3="-0.26574461"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.97368932"
                        y3="2.15792071"
                        z3="0.29543536"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.63817759"
                        y3="-1.90802108"
                        z3="-0.18181855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72743469"
                        y3="-0.48142555"
                        z3="-0.0107985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.09598083"
                        y3="0.81507237"
                        z3="0.13279529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12892431"
                        y3="-1.64852647"
                        z3="-0.12601251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.30790179"
                        y3="0.92059659"
                        z3="0.15856131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.10056762"
                        y3="-0.261387"
                        z3="0.04218209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53662693"
                        y3="-1.53314327"
                        z3="-0.09854416"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18090677"
                        y3="-0.70663004"
                        z3="-0.04835924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.17630771"
                        y3="0.44552222"
                        z3="0.06918752"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.53055649"
                        y3="3.28922512"
                        z3="0.3885746"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.41570788"
                        y3="-1.09677749"
                        z3="-0.02612753"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.12845438"
                        y3="-2.44557052"
                        z3="-0.18816042"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.04260908"
                        y3="1.16910018"
                        z3="-0.74748575"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.05499393"
                        y3="0.97603575"
                        z3="1.02434352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.42755933"
                        y3="-2.8088476"
                        z3="-0.2653763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95006333"
                        y3="1.9653984"
                        z3="0.28261912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46911379"
                        y3="3.86228626"
                        z3="0.4421683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.05780095"
                        y3="3.41448256"
                        z3="1.31044362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.07130443"
                        y3="3.60426182"
                        z3="-0.47754903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2723373"
                        y3="-1.81106208"
                        z3="0.80502037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.29060241"
                        y3="-1.61293118"
                        z3="-0.99534831"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.41482771"
                        y3="-0.6425159"
                        z3="0.03420131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.5569999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259229</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11ClO5)]</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="4.94887"
                        y3="-0.13359"
                        z3="-0.00695"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.98011"
                        y3="1.88788"
                        z3="0.23632"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.47311"
                        y3="0.02334"
                        z3="0.08712"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.3860"
                        y3="-2.91219"
                        z3="-0.26575"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.97369"
                        y3="2.15792"
                        z3="0.29544"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.63818"
                        y3="-1.90802"
                        z3="-0.18182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72744"
                        y3="-0.48143"
                        z3="-0.0108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.09598"
                        y3="0.81507"
                        z3="0.1328"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12892"
                        y3="-1.64853"
                        z3="-0.12601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3079"
                        y3="0.9206"
                        z3="0.15856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.10057"
                        y3="-0.26139"
                        z3="0.04218"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53663"
                        y3="-1.53314"
                        z3="-0.09854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18091"
                        y3="-0.70663"
                        z3="-0.04836"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.17631"
                        y3="0.44552"
                        z3="0.06919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.53056"
                        y3="3.28923"
                        z3="0.38858"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.41571"
                        y3="-1.09678"
                        z3="-0.02613"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.12845"
                        y3="-2.44557"
                        z3="-0.18816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.04261"
                        y3="1.1691"
                        z3="-0.74749"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.05499"
                        y3="0.97604"
                        z3="1.02434"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.42756"
                        y3="-2.80885"
                        z3="-0.26538"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95006"
                        y3="1.9654"
                        z3="0.28262"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46911"
                        y3="3.86229"
                        z3="0.44217"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.0578"
                        y3="3.41448"
                        z3="1.31044"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0713"
                        y3="3.60426"
                        z3="-0.47755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.27234"
                        y3="-1.81106"
                        z3="0.80502"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2906"
                        y3="-1.61293"
                        z3="-0.99535"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.41483"
                        y3="-0.64252"
                        z3="0.0342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C10H11ClO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.5569999999999</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/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/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-28335.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=000259229-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">000259229</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000954 0.000179 0.011394 0.003735</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.509449e-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">1221.6521727481</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="4.948872"
                                 y3="-0.133591"
                                 z3="-0.006947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.980105"
                                 y3="1.887875"
                                 z3="0.236319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.473107"
                                 y3="0.023343"
                                 z3="0.087123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.385998"
                                 y3="-2.912188"
                                 z3="-0.265745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.973689"
                                 y3="2.157921"
                                 z3="0.295435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.638178"
                                 y3="-1.908021"
                                 z3="-0.181819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.727435"
                                 y3="-0.481426"
                                 z3="-0.010799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.095981"
                                 y3="0.815072"
                                 z3="0.132795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.128924"
                                 y3="-1.648526"
                                 z3="-0.126013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.307902"
                                 y3="0.920597"
                                 z3="0.158561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.100568"
                                 y3="-0.261387"
                                 z3="0.042182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.536627"
                                 y3="-1.533143"
                                 z3="-0.098544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.180907"
                                 y3="-0.70663"
                                 z3="-0.048359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.176308"
                                 y3="0.445522"
                                 z3="0.069188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.530556"
                                 y3="3.289225"
                                 z3="0.388575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.415708"
                                 y3="-1.096777"
                                 z3="-0.026128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.128454"
                                 y3="-2.445571"
                                 z3="-0.18816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.042609"
                                 y3="1.1691"
                                 z3="-0.747486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.054994"
                                 y3="0.976036"
                                 z3="1.024344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.427559"
                                 y3="-2.808848"
                                 z3="-0.265376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.950063"
                                 y3="1.965398"
                                 z3="0.282619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.469114"
                                 y3="3.862286"
                                 z3="0.442168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.057801"
                                 y3="3.414483"
                                 z3="1.310444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.071304"
                                 y3="3.604262"
                                 z3="-0.477549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.272337"
                                 y3="-1.811062"
                                 z3="0.80502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.290602"
                                 y3="-1.612931"
                                 z3="-0.995348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.414828"
                                 y3="-0.642516"
                                 z3="0.034201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.5569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.460562 0.000000 8.423966 4.830097 0.000000 5.348588 4.862678 4.861538 0.000000 7.298240 2.966702 2.616882 5.620414 0.000000 2.918645 4.163277 6.414850 2.467328 6.166764 0.000000 4.235745 2.395516 4.231895 2.467829 3.788932 2.390682 0.000000 4.946720 1.394023 3.656133 3.759709 2.472495 3.738580 1.449228 0.000000 5.300303 3.723891 3.744881 1.371682 4.250861 2.779803 1.452153 2.487344 0.000000 6.347120 2.485287 2.344841 4.211837 1.411729 4.867082 2.477286 1.408079 2.841015 0.000000 7.050769 3.761325 1.402481 3.647544 2.435834 5.021682 2.837045 2.447816 2.416573 1.427918 0.000000 6.635423 4.260216 2.491400 2.371963 3.737673 4.192429 2.497956 2.869327 1.412691 2.477753 1.398283 0.000000 2.826963 2.873051 5.702551 2.851919 5.058114 1.292381 1.471295 2.587530 2.495700 3.855188 4.305516 3.808635 0.000000 1.866320 2.632797 6.662828 4.378610 5.431940 2.427293 2.619658 3.103067 3.917614 4.510191 5.324084 5.114196 1.527120 0.000000 5.603001 1.479547 5.175536 6.237512 2.749503 5.637268 3.796850 2.525017 5.008103 3.007197 4.432792 5.269323 4.345276 3.897263 0.000000 9.414003 6.171857 1.468329 5.139019 4.081656 7.102089 5.179847 4.902628 4.323300 3.709766 2.462197 2.912862 6.608180 7.747676 6.623784 0.000000 7.447592 5.349960 2.824785 2.558558 4.631410 4.796851 3.470652 3.960166 2.153431 3.482041 2.196473 1.091245 4.649092 6.046912 6.347507 2.660269 0.000000 2.424715 2.395503 6.668125 4.893523 5.218112 3.154713 2.937171 3.095617 4.287641 4.450800 5.396493 5.356552 2.179374 1.099271 3.477927 7.828221 6.333923 0.000000 2.425202 2.399500 6.663491 4.889392 5.216878 3.153783 2.934833 3.094596 4.283571 4.448316 5.392187 5.351620 2.178551 1.099311 3.482504 7.823774 6.328167 1.782360 0.000000 4.429834 4.744588 5.671163 1.046675 6.045808 1.511314 2.443742 3.881293 1.946383 4.644484 4.362549 3.231355 2.243647 3.709580 6.198287 6.093619 3.575355 4.320288 4.317090 0.000000 8.178189 3.931205 2.020735 5.934716 0.995257 6.815241 4.426854 3.259460 4.602853 1.950306 2.395417 3.792476 5.794492 6.315695 3.725380 3.408864 4.511466 6.132481 6.131044 6.500561 0.000000 5.317655 2.044457 6.268101 6.896940 3.844383 5.920516 4.429797 3.356593 5.765900 4.055340 5.468756 6.199799 4.649974 3.837695 1.100982 7.709912 7.288955 3.338325 3.344306 6.708679 4.811732 0.000000 6.276235 2.135773 4.965950 6.535143 2.505957 6.150138 4.188124 2.857874 5.263319 3.018121 4.392426 5.352679 4.882800 4.562336 1.100771 6.413209 6.393250 4.346189 3.964514 6.589336 3.394326 1.812705 0.000000 6.276558 2.135662 4.971328 6.535909 2.511668 6.149310 4.189115 2.860085 5.264853 3.022560 4.396735 5.355721 4.882668 4.563282 1.100752 6.416961 6.396569 3.962239 4.351666 6.589354 3.398674 1.812552 1.798087 0.000000 9.407651 6.449318 2.125838 4.905008 4.614790 6.981294 5.237482 5.141077 4.249837 4.082615 2.774886 2.894439 6.602453 7.817668 7.018129 1.105244 2.446476 8.049849 7.842563 5.884738 4.035215 8.079777 6.732317 6.972761 0.000000 9.409212 6.446162 2.125426 4.908256 4.610155 6.982614 5.237398 5.139068 4.251655 4.080045 2.774777 2.897413 6.602923 7.818261 7.013554 1.105194 2.453513 7.847109 8.046098 5.887312 4.029229 8.075815 6.964781 6.729762 1.811329 0.000000 10.376270 6.880327 2.053399 6.236262 4.444337 8.154696 6.144540 5.701166 5.383169 4.396092 3.336112 3.981367 7.596454 8.659831 7.136649 1.099197 3.755091 8.684540 8.679745 7.183384 3.596942 8.237010 6.840013 6.844725 1.806917 1.807086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11ClO5</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="-4.592593"
                                 y3="-0.060537"
                                 z3="-0.003748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.603886"
                                 y3="1.936157"
                                 z3="0.003094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.830964"
                                 y3="0.022549"
                                 z3="-0.004289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.057264"
                                 y3="-2.8957"
                                 z3="0.002674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.352623"
                                 y3="2.181847"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.299532"
                                 y3="-1.866165"
                                 z3="0.004423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.374644"
                                 y3="-0.448365"
                                 z3="0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.269646"
                                 y3="0.849769"
                                 z3="0.001186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.470175"
                                 y3="-1.629479"
                                 z3="0.001365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.674594"
                                 y3="0.9436"
                                 z3="-0.000582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.455582"
                                 y3="-0.25181"
                                 z3="-0.002025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.879047"
                                 y3="-1.525703"
                                 z3="-0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.830352"
                                 y3="-0.661959"
                                 z3="0.002275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.814308"
                                 y3="0.505904"
                                 z3="-0.002423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.140472"
                                 y3="3.341257"
                                 z3="0.003225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.762451"
                                 y3="-1.112489"
                                 z3="-0.000972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.461863"
                                 y3="-2.448274"
                                 z3="-0.002542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.682454"
                                 y3="1.138262"
                                 z3="0.887034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.678706"
                                 y3="1.132676"
                                 z3="-0.895314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.097816"
                                 y3="-2.782652"
                                 z3="0.003721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.327081"
                                 y3="1.979446"
                                 z3="0.000905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.073347"
                                 y3="3.925982"
                                 z3="0.001707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.458218"
                                 y3="3.556944"
                                 z3="-0.894964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.455397"
                                 y3="3.557553"
                                 z3="0.90312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.621154"
                                 y3="-1.73399"
                                 z3="-0.903932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.623043"
                                 y3="-1.726423"
                                 z3="0.90738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.766099"
                                 y3="-0.664255"
                                 z3="-0.004091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.5569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7924495 0.2765284 0.2058103</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= 7503 NPrTT= 38043 LenC2= 6688 LenP2D= 22014.</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= 190 RedAO= T EigKep= 1.97D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">-1222.57732443716</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.64355946499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066235027831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.69440202685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050842561861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.30870619220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.385695834651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.77213588580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.463429693604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80162914027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029493254469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80408448382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002455343550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80457553700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491053175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80460010767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024570676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80460411995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004012276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452411147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080008481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452425281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452425655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452444213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452446023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452446127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452446146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452446149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.80452446149</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">-1222.80452446</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">1.218101332541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.322858852418e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.660300822668e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   402653184 MDV=   237894104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894104 LenY=   237857563</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652720 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=168121587.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 5.95D+02 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 2.11D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 8.30D-01 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 6.41D-04 4.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 1.23D-07 4.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 8.99D-12 3.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 3.19D-15 7.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 84 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 148.13 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">220.911 1.275 156.991 -0.056 -0.006 66.494</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.553 29.844 339.537 -0.285 -0.093 101.576</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">PT1372.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:41:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.67850 -18.83194 -18.81426 -18.80039 -18.77542 -18.76988 -10.00771 -9.99643 -9.99593 -9.98801 -9.97960 -9.97766 -9.95769 -9.95565 -9.93630 -9.91826 -9.15716 -6.98339 -6.96895 -6.96885 -1.01138 -0.99040 -0.98162 -0.96977 -0.94700 -0.79484 -0.76409 -0.72521 -0.69812 -0.67787 -0.65270 -0.63863 -0.58369 -0.55813 -0.53956 -0.51697 -0.49821 -0.47252 -0.46119 -0.44349 -0.44265 -0.43698 -0.43143 -0.41571 -0.40515 -0.39647 -0.38897 -0.38522 -0.38256 -0.35469 -0.35399 -0.33425 -0.32819 -0.32548 -0.31958 -0.31056 -0.30345 -0.29034 -0.24706 -0.24287 -0.24275 -0.22322 -0.21915 -0.18437</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.09818 -0.03225 -0.01696 -0.00982 -0.00662 0.02791 0.06683 0.07070 0.08638 0.08771 0.10176 0.10372 0.12553 0.12864 0.14198 0.14675 0.14952 0.16421 0.17213 0.17371 0.18782 0.18861 0.19584 0.20773 0.20944 0.23277 0.23467 0.24728 0.25863 0.25885 0.26347 0.26899 0.27856 0.28263 0.28638 0.31012 0.31802 0.32263 0.34183 0.34507 0.36258 0.37333 0.38002 0.38993 0.39013 0.39890 0.41290 0.42138 0.42240 0.42914 0.44941 0.46515 0.48008 0.51802 0.52802 0.53960 0.54773 0.56115 0.59131 0.60691 0.63618 0.65009 0.65907 0.68085 0.69362 0.69921 0.72003 0.73229 0.74589 0.77527 0.77915 0.78064 0.81597 0.82560 0.84288 0.85334 0.88676 0.90328 0.91957 0.92353 0.94303 0.97502 1.00218 1.02375 1.02929 1.04490 1.05458 1.05946 1.06394 1.07815 1.10698 1.10945 1.13570 1.13684 1.15347 1.16498 1.20162 1.20883 1.34496 1.34759 1.38744 1.63913 1.68974 1.75496 1.79787 1.81166 5.91074 5.92739 5.93657 8.73087 22.23292 22.48627 22.49041 22.52212 22.54990 22.58500 22.60895 22.67695 22.69502 22.76545 41.49416 41.51963 41.53200 41.55196 41.56668 217.61166</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O O O C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.041170 -0.309660 -0.329090 -0.394088 -0.460404 -0.307056 0.098108 0.153292 0.150999 -0.043275 0.335123 -0.526764 0.285685 -0.678644 -0.488211 -0.517801 0.273345 0.290566 0.290195 0.387352 0.391354 0.225825 0.246426 0.246136 0.237486 0.237588 0.246681</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.041170 -0.309660 -0.329090 -0.006736 -0.069050 -0.307056 0.098108 0.153292 0.150999 -0.043275 0.335123 -0.253419 0.285685 -0.097883 0.230177 0.203955</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">2.82644841e+00 1.36434364e+00 7.61329321e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20910618e+02 1.27455716e+00 1.56991140e+02 -5.59862081e-02 -5.90783674e-03 6.64935949e+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">-50.1594 -5.6189 -3.5186 -0.0002 0.0013 0.0014 6.7149 22.2087 72.8150</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">-50.1351 22.1955 72.8068 104.6658 120.7363 121.1559 145.6265 175.0275 179.6730 186.2734 218.4959 222.7118 236.4628 282.2438 321.4061 322.9467 365.9853 394.3785 416.6291 434.8746 452.1040 459.1283 524.8185 534.9943 575.5411 584.8418 663.9219 691.0105 708.0480 737.9085 744.4665 831.2395 861.5218 876.9868 904.7051 948.8340 987.9472 1025.8613 1083.3236 1108.1912 1116.5275 1127.0702 1143.5641 1157.9780 1162.2364 1192.2403 1221.7062 1252.4829 1264.1703 1321.8724 1337.2487 1392.7189 1400.4037 1430.2904 1439.1926 1451.8640 1456.3373 1462.7486 1464.4416 1469.9727 1485.2071 1560.4952 1592.1576 1645.6088 2620.7893 2981.6901 3012.2558 3065.1739 3078.7596 3129.7245 3133.4365 3138.0173 3138.2349 3194.0180 3491.8368</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.1904 8.8086 3.5100 6.4690 7.9362 3.5249 3.2394 3.4245 1.4841 1.2051 6.6960 2.9595 6.1686 4.6335 5.8904 4.8020 8.6969 6.6423 6.5553 5.9180 8.4521 1.1055 7.3755 3.1152 8.2881 4.1792 7.1202 6.5437 4.7590 3.3904 6.6757 1.8688 6.3944 8.1518 1.9111 7.5858 1.0636 4.9050 5.9896 1.2411 1.2538 3.7478 1.1040 1.4494 1.6014 1.5535 1.7037 2.3274 1.8373 3.7221 4.0881 1.3771 3.0677 1.7419 1.3189 1.6915 1.0512 1.0540 1.0492 1.2669 2.3942 4.1075 3.8034 5.3235 1.0737 1.0315 1.0279 1.0579 1.1052 1.1057 1.1063 1.1017 1.1059 1.0920 1.0643</array>
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                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.5569999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClO5/c1-15-7-3-5(12)8(6(13)4-11)10(16-2)9(7)14/h3,12,14H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,14,9,13,11,7,10,8,1,4,6,5,3,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOOOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s2s7;s4s7;s5s8;s3s10;s9s11;s6s7;s1s13;s2;s3;s12;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
