<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-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="5.62628"
                        y3="-1.89458"
                        z3="0.00091"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.90231"
                        y3="-2.7055"
                        z3="0.00065"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.47544"
                        y3="1.30853"
                        z3="-0.00061"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.66566"
                        y3="-0.71725"
                        z3="-0.00048"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.69692"
                        y3="-0.67514"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00622"
                        y3="-0.21356"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.69646"
                        y3="0.64251"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.04219"
                        y3="-1.17135"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31163"
                        y3="1.15853"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.35908"
                        y3="-0.72008"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.64338"
                        y3="1.57111"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.01124"
                        y3="-0.12052"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.49955"
                        y3="0.09281"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.12276"
                        y3="1.07105"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.12375"
                        y3="-0.99308"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.25281"
                        y3="1.26685"
                        z3="-0.00062"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.4310"
                        y3="-0.50467"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5604"
                        y3="1.75049"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.65146"
                        y3="0.87386"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.83177"
                        y3="-2.23903"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.51001"
                        y3="1.90703"
                        z3="-0.00085"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.86842"
                        y3="2.63897"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.57705"
                        y3="-1.73495"
                        z3="-0.00034"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.63268"
                        y3="-1.69679"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.65489"
                        y3="0.6852"
                        z3="0.88437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.65534"
                        y3="0.68467"
                        z3="-0.88321"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.24027"
                        y3="2.16198"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4122"
                        y3="1.97276"
                        z3="-0.00103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.27186"
                        y3="-1.20044"
                        z3="0.00067"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7306"
                        y3="2.82843"
                        z3="-0.00082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.6678"
                        y3="1.26307"
                        z3="0.00001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H12Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.06859999999983</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/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/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-25777.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=000295187.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295187</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 12 14 14 14 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">10 15 13 6 13 23 12 13 24 8 9 10 11 14 10 20 11 21 22 15 16 25 26 27 17 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7278 1.7267 1.216 1.4321 1.4191 1.0216 1.4265 1.4225 1.0237 1.4109 1.4057 1.4037 1.404 1.4893 1.3921 1.0882 1.3942 1.0967 1.0913 1.4139 1.4082 1.1016 1.1016 1.0972 1.3955 1.3942 1.0977 1.3961 1.0914 1.3996 1.0913 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 6 13 12 12 13 4 4 8 10 10 11 6 6 10 6 6 11 1 1 7 7 7 9 5 5 15 3 3 4 7 7 7 25 25 26 2 2 12 12 12 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">13 23 23 13 24 24 8 9 9 11 14 14 10 20 20 11 21 21 7 8 8 9 22 22 15 16 16 4 5 5 25 26 27 26 27 27 12 17 17 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">124.6003 115.5682 119.8315 124.4463 116.4773 119.0764 116.6529 123.1409 120.2062 117.4982 120.6304 121.8715 118.3298 121.6056 120.0646 119.7614 120.4888 119.7498 118.9187 118.2585 122.8228 121.3817 119.505 119.1133 119.0131 122.7563 118.2306 123.6709 123.8109 112.5182 111.22 111.2205 112.8712 106.6933 107.2613 107.2609 120.7396 117.8547 121.4057 120.175 120.1449 119.6801 119.5726 119.9078 120.5196 120.9218 119.2702 119.808 119.6943 120.0403 120.2654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">13 13 23 23 6 6 23 23 13 13 24 24 12 12 24 24 4 4 9 9 4 4 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 20 20 6 6 21 21 5 5 16 16 5 5 15 15 2 2 12 12 12 12 28 28 15 15 29 29 16 16 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">8 9 8 9 3 5 3 5 15 16 15 16 3 4 3 4 10 20 10 20 11 21 11 21 1 8 1 8 9 22 9 22 25 26 27 25 26 27 1 7 1 7 7 22 7 22 2 17 2 17 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">179.9894 -0.0112 -0.0039 179.9955 -0.008 -179.9815 179.985 0.0115 -179.9887 0.0149 0.0066 -179.9898 0.0104 179.9839 -179.9848 -0.0113 179.9988 -0.0017 -0.0006 179.9989 -179.9993 0.0017 0.0001 -179.999 -179.9986 0.0001 0.0007 179.9993 -0.0006 179.9995 -179.9998 0.0002 -59.3902 59.3812 179.9955 120.6091 -120.6196 -0.0053 179.9991 0.0005 -0.0003 -179.999 0.0005 -179.9996 179.9995 -0.0005 0.0012 -179.9949 179.9978 0.0017 179.9958 -0.0018 -0.0007 -179.9983 -179.9973 0.0003 -0.0011 179.9965 -0.001 -179.9976 179.9967 0.0001 -0.0006 179.9981 -179.9981 0.0006 0.0016 -179.9971 179.9982 -0.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8652 LenP2D= 27248.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 4.42D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 163</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00908 0.01268 0.01341 0.01355 0.01369 0.01394 0.01418 0.01439 0.01553 0.01761 0.01774 0.01965 0.01995 0.02027 0.02057 0.02062 0.02071 0.02089 0.02103 0.02105 0.02115 0.02119 0.02129 0.02130 0.02139 0.02145 0.07284 0.07291 0.13866 0.15420 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16010 0.16021 0.16060 0.17136 0.21883 0.22061 0.22641 0.22847 0.23195 0.23553 0.24439 0.24828 0.24997 0.25000 0.25044 0.25305 0.27638 0.32332 0.33424 0.33503 0.33530 0.33798 0.33900 0.34001 0.34602 0.34658 0.34667 0.34940 0.35026 0.36555 0.38028 0.41053 0.41238 0.41463 0.41517 0.41954 0.42217 0.43716 0.43762 0.44089 0.44141 0.44879 0.45328 0.45721 0.46056 0.46608 0.49890 0.54255 0.60465 0.88894</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00175339D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058204 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">3.46294 3.48559 2.39076 2.68801 2.65422 1.93193 2.67060 2.65895 1.93767 2.68493 2.68220 2.67354 2.68214 2.86125 2.65133 2.07076 2.66383 2.06063 2.07144 2.68960 2.69017 2.08914 2.08913 2.08364 2.64893 2.66385 2.06217 2.67219 2.06668 2.67031 2.06939 2.06785 2.22559 2.00258 2.05502 2.22442 1.98581 2.07295 2.03972 2.16371 2.07975 2.01395 2.14328 2.12596 2.08411 2.11011 2.08897 2.08110 2.08714 2.11495 2.08205 2.04548 2.15566 2.15180 2.06138 2.07000 2.07002 2.16794 2.04522 2.16656 2.16787 1.94876 1.94389 1.94390 1.93214 1.86131 1.88996 1.88996 2.07063 2.06544 2.14712 2.09878 2.06245 2.12196 2.07488 2.09378 2.11452 2.11682 2.07396 2.09241 2.08356 2.08930 2.11032 3.14156 -0.00003 -0.00004 3.14156 0.00013 3.14146 -3.14146 -0.00012 -3.14157 0.00002 0.00002 -3.14157 -0.00013 -3.14147 3.14146 0.00012 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14158 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 -1.03781 1.03770 3.14154 2.10378 -2.10390 -0.00006 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00009 0.00005 -0.00055 0.00004 0.00023 -0.00004 -0.00016 0.00021 -0.00006 0.00003 -0.00001 0.00008 0.00013 -0.00004 0.00021 0.00002 0.00007 0.00000 0.00000 -0.00003 0.00000 0.00006 0.00006 0.00005 0.00016 0.00008 0.00000 0.00010 0.00001 0.00015 0.00003 0.00003 0.00005 -0.00007 0.00002 -0.00015 0.00004 0.00011 -0.00004 -0.00001 0.00004 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00007 -0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00008 0.00011 -0.00010 -0.00001 0.00005 0.00005 0.00000 -0.00004 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">-0.00001 -0.00006 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00003 0.00004 -0.00007 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00061 -0.00020 -0.00075 0.00015 0.00057 -0.00010 -0.00025 0.00061 -0.00015 0.00005 -0.00010 0.00017 0.00030 -0.00021 0.00044 0.00001 0.00009 0.00003 -0.00002 -0.00013 0.00001 0.00017 0.00017 0.00012 0.00034 0.00013 -0.00003 0.00020 0.00000 0.00029 0.00006 0.00008 0.00004 -0.00034 0.00030 -0.00052 0.00005 0.00048 -0.00008 -0.00011 0.00019 0.00019 -0.00002 -0.00017 -0.00005 0.00011 -0.00007 0.00004 -0.00001 -0.00003 0.00018 0.00004 -0.00022 -0.00015 0.00007 0.00008 -0.00023 0.00001 0.00022 0.00033 -0.00018 -0.00015 0.00031 0.00031 0.00010 -0.00026 -0.00025 -0.00026 0.00012 -0.00007 -0.00005 -0.00012 0.00041 -0.00028 -0.00004 0.00008 -0.00005 0.00007 0.00000 -0.00007 -0.00008 0.00023 -0.00015 -0.00004 -0.00005 0.00005 0.00004 -0.00040 0.00052 -0.00049 0.00043 0.00003 0.00003 -0.00006 -0.00005 0.00039 -0.00053 0.00048 -0.00044 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00001 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00062 -0.00026 -0.00074 0.00012 0.00058 -0.00010 -0.00025 0.00063 -0.00015 0.00005 -0.00009 0.00021 0.00028 -0.00018 0.00046 0.00004 0.00012 0.00003 -0.00001 -0.00011 -0.00001 0.00018 0.00018 0.00014 0.00037 0.00015 -0.00004 0.00019 0.00002 0.00032 0.00006 0.00009 0.00002 -0.00033 0.00031 -0.00046 0.00004 0.00042 -0.00007 -0.00011 0.00018 0.00022 -0.00004 -0.00018 0.00001 0.00009 -0.00010 0.00001 0.00002 -0.00003 0.00021 0.00008 -0.00029 -0.00013 0.00005 0.00008 -0.00028 0.00002 0.00027 0.00031 -0.00017 -0.00014 0.00031 0.00031 0.00007 -0.00025 -0.00024 -0.00024 0.00013 0.00000 -0.00013 -0.00012 0.00040 -0.00028 0.00001 0.00004 -0.00005 0.00005 -0.00001 -0.00005 -0.00008 0.00022 -0.00013 -0.00004 -0.00005 0.00005 0.00004 -0.00040 0.00052 -0.00049 0.00043 0.00003 0.00003 -0.00006 -0.00005 0.00039 -0.00053 0.00048 -0.00044 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">3.46232 3.48533 2.39002 2.68812 2.65479 1.93183 2.67035 2.65958 1.93752 2.68497 2.68210 2.67375 2.68242 2.86107 2.65179 2.07080 2.66395 2.06066 2.07143 2.68949 2.69016 2.08931 2.08931 2.08378 2.64929 2.66400 2.06213 2.67238 2.06670 2.67063 2.06946 2.06794 2.22561 2.00225 2.05533 2.22396 1.98585 2.07337 2.03965 2.16360 2.07994 2.01417 2.14324 2.12578 2.08412 2.11020 2.08887 2.08111 2.08716 2.11492 2.08226 2.04556 2.15537 2.15167 2.06143 2.07008 2.06974 2.16796 2.04549 2.16687 2.16770 1.94861 1.94421 1.94421 1.93221 1.86106 1.88972 1.88972 2.07076 2.06544 2.14699 2.09865 2.06285 2.12168 2.07490 2.09382 2.11447 2.11687 2.07395 2.09236 2.08348 2.08952 2.11019 3.14152 -0.00008 0.00001 -3.14159 -0.00028 -3.14120 3.14123 0.00031 -3.14154 0.00005 -0.00003 3.14156 0.00026 3.14118 -3.14125 -0.00032 3.14158 -0.00001 0.00000 3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -1.03785 1.03775 3.14154 2.10374 -2.10385 -0.00005 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000</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">0.000555 0.000068 0.002095 0.000582</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">-7.743858e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 12 14 14 14 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">10 15 13 6 13 23 12 13 24 8 9 10 11 14 10 20 11 21 22 15 16 25 26 27 17 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8325 1.8445 1.2651 1.4224 1.4046 1.0223 1.4132 1.4071 1.0254 1.4208 1.4194 1.4148 1.4193 1.5141 1.403 1.0958 1.4096 1.0904 1.0962 1.4233 1.4236 1.1055 1.1055 1.1026 1.4018 1.4096 1.0913 1.4141 1.0936 1.4131 1.0951 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 6 13 12 12 13 4 4 8 10 10 11 6 6 10 6 6 11 1 1 7 7 7 9 5 5 15 3 3 4 7 7 7 25 25 26 2 2 12 12 12 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">13 23 23 13 24 24 8 9 9 11 14 14 10 20 20 11 21 21 7 8 8 9 22 22 15 16 16 4 5 5 25 26 27 26 27 27 12 17 17 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">127.5167 114.7392 117.7441 127.45 113.7788 118.7712 116.8674 123.9714 119.1612 115.3907 122.8008 121.8085 119.4107 120.9002 119.6891 119.2381 119.5844 121.1776 119.2925 117.1971 123.5103 123.2891 118.1085 118.6024 118.6034 124.2141 117.1825 124.1347 124.2097 111.6556 111.3769 111.377 110.7036 106.6453 108.2868 108.2869 118.6384 118.3408 123.0208 120.251 118.1697 121.5793 118.8819 119.965 121.1531 121.2846 118.8291 119.8864 119.3792 119.7082 120.9126</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">13 13 23 23 6 6 23 23 13 13 24 24 12 12 24 24 4 4 9 9 4 4 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 20 20 6 6 21 21 5 5 16 16 5 5 15 15 2 2 12 12 12 12 28 28 15 15 29 29 16 16 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">8 9 8 9 3 5 3 5 15 16 15 16 3 4 3 4 10 20 10 20 11 21 11 21 1 8 1 8 9 22 9 22 25 26 27 25 26 27 1 7 1 7 7 22 7 22 2 17 2 17 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">179.9981 -0.0017 -0.0022 -180.002 0.0073 -180.0074 180.0076 -0.0071 -179.9988 0.0011 0.0013 180.0012 -0.0077 180.0069 -180.0079 0.0068 180.0001 -0.0002 -0.0001 179.9996 -180.0 0.0004 0.0002 -179.9995 -179.9995 0.0003 0.0004 -179.9999 -0.0001 -180.0001 180.0 0.0001 -59.4622 59.4556 179.9967 120.5376 -120.5446 -0.0034 179.9996 -0.0002 -0.0001 -179.9998 -0.0001 179.9999 -180.0004 -0.0005 0.0002 179.9998 -179.9997 -0.0001 -179.9999 0.0 0.0 -180.0001 179.9998 -0.0002 0.0002 -179.9998 0.0 180.0002 -179.9999 0.0003 -0.0001 -180.0002 179.9999 -0.0002 0.0001 180.0001 179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.626277"
                                 y3="-1.894584"
                                 z3="0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.902307"
                                 y3="-2.705498"
                                 z3="0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.475436"
                                 y3="1.308532"
                                 z3="-0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.665656"
                                 y3="-0.717248"
                                 z3="-0.000476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.696922"
                                 y3="-0.675142"
                                 z3="-0.00044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.006223"
                                 y3="-0.213562"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.696465"
                                 y3="0.642512"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.04219"
                                 y3="-1.171354"
                                 z3="0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311626"
                                 y3="1.158532"
                                 z3="-0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.359077"
                                 y3="-0.720081"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.643376"
                                 y3="1.571109"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.01124"
                                 y3="-0.120518"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.499549"
                                 y3="0.092808"
                                 z3="-0.000701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.12276"
                                 y3="1.071051"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.123746"
                                 y3="-0.993079"
                                 z3="0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.252807"
                                 y3="1.266853"
                                 z3="-0.000615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.430995"
                                 y3="-0.504671"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.560398"
                                 y3="1.750488"
                                 z3="-0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.65146"
                                 y3="0.873864"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.831773"
                                 y3="-2.23903"
                                 z3="0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.510007"
                                 y3="1.907027"
                                 z3="-0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.868415"
                                 y3="2.638968"
                                 z3="-0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.577054"
                                 y3="-1.734951"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.632677"
                                 y3="-1.696793"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.654894"
                                 y3="0.685199"
                                 z3="0.884373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.655337"
                                 y3="0.684672"
                                 z3="-0.883205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.240272"
                                 y3="2.161984"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.412203"
                                 y3="1.972756"
                                 z3="-0.001033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.271863"
                                 y3="-1.20044"
                                 z3="0.000673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.730596"
                                 y3="2.82843"
                                 z3="-0.000821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.667803"
                                 y3="1.263068"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.06859999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8380149 0.1072854 0.0951656</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74381 1.22405 0.97434 1.00976 1.08685 0.92284 1.79291 1.79406 1.80214 0.22754 0.22752 0.22766 0.80436 0.81864 0.91266 0.73019 0.74686 0.96546 0.74381 1.22405 0.97438 1.00969 1.08517 0.93060 1.80266 1.78374 1.80271 0.22693 0.22822 0.22757 0.92624 0.68848 0.92058 0.93980 0.53974 0.96806 1.13240 0.85928 0.96691 0.84034 1.31090 1.05384 1.06676 0.43454 0.19748 0.39556 1.15911 0.83118 0.81634 0.75928 0.95449 0.97048 1.19717 0.16454 0.16955 0.50260 1.15909 0.83119 0.81519 0.75722 0.94892 0.98279 1.19330 0.15942 0.16786 0.50234 1.17438 0.81408 0.76601 0.30099 0.81497 0.94747 0.81491 -0.10343 -0.23669 0.19764 1.17433 0.81398 0.75676 0.32290 0.92188 0.89889 0.78838 -0.08202 -0.36672 0.19483 1.17426 0.81404 0.74296 0.53381 0.90551 0.93227 0.82011 0.10898 0.19875 0.25357 1.17430 0.81406 0.75002 0.54086 0.95601 0.91609 0.77487 0.06720 0.10343 0.23487 1.17435 0.81383 0.74656 0.66918 0.86905 0.88369 0.85033 0.04749 -0.00513 0.25808 1.17437 0.81399 0.75262 0.55286 0.92395 0.94006 0.76026 0.07466 0.18471 0.24891 1.17435 0.81403 0.76485 0.26075 0.81954 0.93790 0.82720 -0.14056 -0.23796 0.18867 1.17442 0.81434 0.79085 0.12053 0.85224 0.86722 0.79539 0.11275 0.03853 0.14088 1.17415 0.81431 0.72238 0.71864 0.88507 0.93499 0.93173 0.14597 0.25936 0.23182 1.17429 0.81390 0.73925 0.69674 0.96130 0.77252 0.88395 0.15439 -0.05213 0.27442 1.17432 0.81407 0.75266 0.53863 0.96445 0.90839 0.76814 0.05611 0.08357 0.23331 1.17436 0.81407 0.75434 0.49838 0.91448 0.93935 0.77603 0.04744 0.06754 0.22775 1.17438 0.81409 0.75464 0.52880 0.92043 0.94696 0.75489 -0.03734 0.14185 0.24335 1.17436 0.81416 0.75438 0.51262 0.94439 0.91231 0.77142 0.13251 -0.01852 0.24428 0.51561 0.23452 0.50261 0.18847 0.51763 0.24080 0.49795 0.20520 0.49101 0.21489 0.50802 0.24883 0.50802 0.24884 0.51399 0.25736 0.50113 0.18580 0.51376 0.23402 0.51730 0.24900 0.51809 0.24527</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8722 -0.9272 -0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2730</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.3668 -116.4047 -130.0894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6080 -0.0004 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5869 4.5489 -9.1358 3.6080 -0.0004 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-131.6438 95.5836 -0.0001 -15.3353 98.3981 -0.0004 -7.7747 26.4298 -0.0112 0.0077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11259.6025 -1540.4392 -144.7238 119.5571 -0.2813 -61.9887 0.1693 -0.1876 0.2055 -2221.3767 -2140.4029 -312.4537 0.0410 -0.0518 -8.2917</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="5.568501"
                                 y3="-2.123821"
                                 z3="0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.649486"
                                 y3="-2.78724"
                                 z3="0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.496839"
                                 y3="1.534369"
                                 z3="-0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.633991"
                                 y3="-0.536569"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.691969"
                                 y3="-0.503688"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.990838"
                                 y3="-0.109628"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.790403"
                                 y3="0.576398"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.983751"
                                 y3="-1.125897"
                                 z3="0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.394073"
                                 y3="1.251247"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.339452"
                                 y3="-0.764582"
                                 z3="0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.769042"
                                 y3="1.561947"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.026401"
                                 y3="-0.038407"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.516314"
                                 y3="0.269385"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.258159"
                                 y3="0.948174"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.081198"
                                 y3="-0.993976"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.394652"
                                 y3="1.336717"
                                 z3="-0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.436413"
                                 y3="-0.635789"
                                 z3="-0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.754602"
                                 y3="1.707717"
                                 z3="-0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.780349"
                                 y3="0.735809"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.704466"
                                 y3="-2.18551"
                                 z3="0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.637813"
                                 y3="2.03682"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.068779"
                                 y3="2.61633"
                                 z3="-0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.504573"
                                 y3="-1.55068"
                                 z3="0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.610512"
                                 y3="-1.52582"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.777239"
                                 y3="0.54026"
                                 z3="0.886586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.777238"
                                 y3="0.539749"
                                 z3="-0.886699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.382783"
                                 y3="2.043725"
                                 z3="-0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.598661"
                                 y3="2.083196"
                                 z3="-0.000516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.206621"
                                 y3="-1.412208"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.01154"
                                 y3="2.772224"
                                 z3="-0.000928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.834138"
                                 y3="1.030651"
                                 z3="-0.000749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.06859999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 9.241829 0.000000 7.083128 5.349344 0.000000 5.183508 4.838769 2.359568 0.000000 7.439036 3.007736 2.362628 2.326192 0.000000 4.105684 6.243625 2.981822 1.422432 3.703829 0.000000 2.810093 9.085471 5.373326 4.302843 6.571738 2.882394 0.000000 2.770701 6.838120 4.380813 2.422536 4.716937 1.420802 2.482298 0.000000 4.633366 7.268698 2.904742 2.508819 4.446969 1.419358 2.489542 2.449190 0.000000 1.832510 8.241011 5.354893 3.712470 6.037061 2.438227 1.414774 1.403023 2.801440 0.000000 4.101577 8.599417 4.265970 3.772575 5.838621 2.440527 1.419325 2.800212 1.409637 2.395434 0.000000 8.844280 2.818566 2.978642 3.694135 1.413222 5.017744 7.840945 6.107746 5.571781 7.401562 6.981345 0.000000 6.538533 4.377181 1.265134 1.404551 1.407056 2.535639 5.315591 3.767926 3.071548 4.964630 4.476047 2.528887 0.000000 3.148458 10.588425 6.780385 5.816849 8.081611 4.396473 1.514109 3.876019 3.875954 2.571959 2.563673 9.336830 6.808395 0.000000 9.715618 1.844497 4.386361 4.737323 2.439016 6.136098 9.009517 7.066180 6.853478 8.423774 8.255847 1.423274 3.782126 10.520183 0.000000 9.607988 4.131823 2.904546 4.442878 2.507234 5.576327 8.220293 6.837287 5.789356 8.014476 7.167234 1.423578 3.069858 9.660628 2.429707 0.000000 11.105061 2.796757 5.395274 6.071215 3.746774 7.445865 10.298406 8.434416 8.054652 9.776714 9.464167 2.482947 5.002671 11.801354 1.401751 2.838938 0.000000 11.011228 4.628814 4.261291 5.837273 3.777571 6.985965 9.611816 8.240842 7.163234 9.424123 8.524891 2.456752 4.475699 11.038923 2.784353 1.409647 2.440674 0.000000 11.703584 4.117335 5.343517 6.539319 4.272143 7.817040 10.571954 8.959654 8.190656 10.230422 9.585060 2.860706 5.284658 12.040381 2.424721 2.460211 1.414062 1.413068 0.000000 2.864699 6.382380 4.907734 2.646861 4.707139 2.195120 3.461109 1.095801 3.450745 2.166152 3.895736 6.119876 4.049683 4.738007 6.889484 7.043105 8.287071 8.413971 8.973638 0.000000 5.723744 7.157310 2.192988 2.762244 4.188273 2.175286 3.474429 3.437198 1.090438 3.891877 2.183493 5.105043 2.786413 4.746867 6.472466 5.080930 7.562243 6.400882 7.531385 4.354977 0.000000 4.971740 9.421792 4.692068 4.662461 6.551391 3.427635 2.163807 3.896351 2.160577 3.391730 1.096159 7.575566 5.150847 2.752477 8.913834 7.572332 10.046141 8.870041 10.027047 4.991895 2.499085 0.000000 5.096259 4.334199 3.243509 1.022335 2.433308 2.070172 4.784643 2.515306 3.379497 3.914620 4.510566 3.841191 2.086827 6.272801 4.619439 4.851909 6.011018 6.186766 6.687920 2.289659 3.762232 5.483387 0.000000 7.203876 2.397622 3.256536 2.452837 1.025372 3.869796 6.737287 4.611636 4.873274 5.998463 6.202734 2.053567 2.102387 8.248432 2.527281 3.373022 3.928063 4.510107 4.743680 4.365114 4.821206 7.029349 2.115231 0.000000 3.056701 10.980625 7.395063 6.299575 8.579225 4.910986 2.175999 4.236984 4.528135 2.903619 3.298426 9.860651 7.352218 1.105523 11.002072 10.241510 12.302148 11.624695 12.590405 4.980187 5.425867 3.526015 6.671101 8.683805 0.000000 3.056613 10.980546 7.395081 6.299574 8.579202 4.910987 2.176000 4.236955 4.528165 2.903578 3.298466 9.860611 7.352241 1.105523 11.002007 10.241482 12.302072 11.624652 12.590340 4.980143 5.425913 3.526081 6.671077 8.683765 1.773285 0.000000 4.246351 11.134838 6.898452 6.301312 8.467049 4.891432 2.165345 4.647572 4.066673 3.473009 2.657772 9.636805 7.123610 1.102616 10.895987 9.802964 12.119125 11.142453 12.233250 5.605037 4.744975 2.383798 6.890072 8.754108 1.789666 1.789666 0.000000 9.187030 4.982507 2.172296 4.160914 2.741179 5.086451 7.541135 6.439068 5.061574 7.499817 6.389002 2.164292 2.761536 8.929252 3.415685 1.091252 3.930104 2.188394 3.455226 6.807716 4.236728 6.688721 4.778610 3.741849 9.543327 9.543324 8.981531 0.000000 11.796605 2.903387 6.425257 6.896428 4.605159 8.300304 11.175379 9.194831 9.003662 10.565939 10.409585 3.464265 5.933578 12.686298 2.166181 3.932398 1.093639 3.441263 2.189905 8.944577 8.569186 11.036891 6.712622 4.597513 13.159751 13.159662 13.055135 5.023467 0.000000 11.657981 5.723882 4.681326 6.543710 4.663814 7.572211 10.044887 8.894944 7.560190 9.997502 8.863600 3.440992 5.145023 11.416360 3.879407 2.162176 3.434395 1.095076 2.176707 9.171471 6.689897 9.081657 7.008210 5.480892 12.030987 12.030953 11.417588 2.509332 4.351745 0.000000 12.797506 4.971751 6.357287 7.630802 5.366200 8.898339 11.633414 10.051947 9.230847 11.316889 10.616483 3.954965 6.363523 13.092557 3.417279 3.453077 2.175008 2.186982 1.094260 10.066214 8.531491 11.017621 7.779457 5.815653 13.649082 13.649009 13.255690 4.364300 2.522169 2.520900 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7777452 0.1070994 0.0941920</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= 216 216 216 217 217 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8603 LenP2D= 27024.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 4.96D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.00176777285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1643.88046467521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121303097646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.29836129358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.417896618370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.31244514641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014083852837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.41949297842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107047832008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43696993296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017476954537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43886997180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001900038836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43901360879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143636994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43902658595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012977160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908773383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061147876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908686781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000866019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908820904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001341230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908824013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908829559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908829766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908829788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908829790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43908829789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1644.43908830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.639158206729e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.871867541968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.088836664630e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.43141045e-01 -3.64792277e-01 -2.64953941e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032810364 -0.033104774 0.000014792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009611137 -0.048438578 0.000011707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849218 0.064212851 -0.000022252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002723076 0.007507609 -0.000012817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003027919 0.005908806 -0.000012924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016031681 -0.011002919 -0.000005234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917252 0.006052659 -0.000000976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004741786 0.002698681 -0.000002091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012195527 0.015252281 -0.000006328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021470344 0.018277055 -0.000007828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506913 0.000669556 -0.000000111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016497881 -0.008519059 -0.000006582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691874 -0.071729622 0.000059957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013348071 0.004244289 0.000001877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005853932 0.033504115 -0.000010071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009168249 0.014414301 -0.000008662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006424721 -0.004062721 0.000001593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004182346 0.008197976 -0.000003763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010087092 0.006343441 0.000001120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515123 -0.004641150 0.000000234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003064671 -0.005372565 0.000001818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468743 0.002251500 -0.000000347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551729 0.000474867 -0.000002179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001765441 0.000480846 -0.000000458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002578697 -0.001432599 0.001780461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579208 -0.001433876 -0.001778476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002530204 0.003972340 -0.000001235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389131 -0.006141120 0.000004908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931010 -0.001982878 0.000002045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019419 0.002554100 0.000000426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004362726 0.000844591 0.000001395</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071729622</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013952814</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">-1644.45653203592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45660763701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075601090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45660068531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006951697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45660900212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008316808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669010419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081102066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669008657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669017997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669046908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669050331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669050395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669050409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669050408</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">-1644.45669050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.638271357288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.832602365861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.069628011446e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-100.724910 -100.704567 -18.752207 -14.059460 -14.058764 -10.053584 -9.979716 -9.978317 -9.970563 -9.969334 -9.929205 -9.928680 -9.925628 -9.919577 -9.919003 -9.915779 -9.915190 -9.908204 -9.897277 -9.203852 -9.183599 -7.029164 -7.016305 -7.015620 -7.009192 -6.995760 -6.995355 -0.983808 -0.893501 -0.876212 -0.815183 -0.808275 -0.771925 -0.759557 -0.718229 -0.692724 -0.679559 -0.675142 -0.638974 -0.602379 -0.579109 -0.568824 -0.553444 -0.532270 -0.517943 -0.504565 -0.480544 -0.448976 -0.434197 -0.428278 -0.420280 -0.419546 -0.405952 -0.395978 -0.393878 -0.387583 -0.383576 -0.372731 -0.369682 -0.350054 -0.342990 -0.342656 -0.334257 -0.326361 -0.316680 -0.309963 -0.301934 -0.294243 -0.286939 -0.270956 -0.268691 -0.235158 -0.231117 -0.227147 -0.215072 -0.196741 -0.063173 -0.052311 -0.049157 -0.038776 -0.034918 -0.019621 0.005579 0.016957 0.082708 0.090094 0.093055 0.097705 0.107288 0.108394 0.120280 0.127520 0.132157 0.138224 0.147482 0.151887 0.157144 0.166902 0.177408 0.183022 0.194895 0.203193 0.220520 0.228537 0.233841 0.237762 0.239583 0.247111 0.247776 0.264041 0.268969 0.278406 0.280409 0.291418 0.294070 0.303887 0.315456 0.325662 0.328644 0.329788 0.339193 0.344220 0.347600 0.354950 0.360213 0.363028 0.369511 0.372266 0.373481 0.382812 0.386999 0.392678 0.397981 0.404792 0.411912 0.414612 0.426568 0.427494 0.431980 0.435432 0.445489 0.480420 0.486146 0.492934 0.503251 0.506262 0.522494 0.532398 0.545399 0.549263 0.574682 0.592641 0.595374 0.602393 0.613957 0.619739 0.627984 0.660533 0.673358 0.685187 0.691991 0.698047 0.700895 0.710072 0.721478 0.738044 0.773859 0.794955 0.805420 0.808367 0.837516 0.861527 0.892087 0.898142 0.903081 0.916371 0.930728 0.947608 0.964760 0.976400 0.996919 1.010424 1.014971 1.025995 1.064452 1.069978 1.081832 1.103196 1.123830 1.130178 1.144321 1.161667 1.194170 1.229192 1.261423 1.281543 1.303003 1.357362 1.367359 1.428305 1.484013 1.505686 1.725852 5.856756 5.876692 5.893113 5.911944 5.913103 5.928250 8.816574 8.837996 22.246991 22.299602 22.395559 22.524000 22.530966 22.562767 22.570907 22.613027 22.630933 22.655919 22.660413 22.689294 22.758505 22.778051 31.456551 31.511726 41.541916 217.719734 217.743471</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.066339 -0.080922 -0.283484 -0.504475 -0.494199 0.505897 0.534301 -0.469720 -0.346341 -0.245781 -0.395900 0.588662 0.273499 -0.798067 -0.355204 -0.310314 -0.221784 -0.221484 -0.244247 0.246581 0.308558 0.235038 0.300204 0.295168 0.244296 0.244296 0.224106 0.313113 0.255455 0.232705 0.236383</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.474E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.342E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1462043,0.8823799,-7.0285841,3.6410816,0.0001408,-0.0021682</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5333109 -0.2007133 0.0000291</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="5.56850074"
                        y3="-2.1238212"
                        z3="0.00055962">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064545 0.000058917 -0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005671 -0.000054714 -0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000098908 -0.000553433 0.000013667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000067707 -0.000184850 0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000267917 -0.000231791 0.000007401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000064737 0.000025154 0.000001669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000094840 -0.000003056 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000221658 -0.000029755 -0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000083797 -0.000032845 0.000000404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000297017 -0.000135500 -0.000000248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011689 0.000146508 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000043557 0.000005446 0.000001728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000067174 0.000889076 -0.000034091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000190281 -0.000041709 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000207504 -0.000002117 0.000000024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000179011 -0.000028417 0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000099083 -0.000058723 -0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000047054 0.000091625 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000138128 -0.000037961 0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008828 -0.000024971 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001339 0.000001359 -0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004918 0.000001777 0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000055721 0.000037623 0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000039955 0.000055743 0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000063642 -0.000006347 0.000036024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000063625 -0.000006216 -0.000036126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000019549 0.000053962 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000028821 0.000022504 -0.000000016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010778 -0.000007724 -0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007627 0.000021777 0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000026028 0.000028658 0.000000101</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.64948562"
                        y3="-2.78723966"
                        z3="0.00041924"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.49683879"
                        y3="1.53436888"
                        z3="-0.00026491"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63399063"
                        y3="-0.53656934"
                        z3="0.00025374"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.69196887"
                        y3="-0.50368833"
                        z3="0.0001357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99083793"
                        y3="-0.10962825"
                        z3="0.00013482"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.79040315"
                        y3="0.57639832"
                        z3="-0.00006574"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.98375059"
                        y3="-1.12589718"
                        z3="0.0003547"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.39407266"
                        y3="1.25124651"
                        z3="-0.0001829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.33945173"
                        y3="-0.76458212"
                        z3="0.0002525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.76904217"
                        y3="1.56194684"
                        z3="-0.000276"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02640106"
                        y3="-0.03840691"
                        z3="-0.00010987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.51631449"
                        y3="0.26938476"
                        z3="0.00012105"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.25815898"
                        y3="0.9481743"
                        z3="-0.00017459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.08119826"
                        y3="-0.99397626"
                        z3="-0.00001919"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.39465227"
                        y3="1.33671719"
                        z3="-0.0004438"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.43641341"
                        y3="-0.63578887"
                        z3="-0.00023963"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.75460242"
                        y3="1.70771724"
                        z3="-0.0006694"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.78034893"
                        y3="0.73580895"
                        z3="-0.00057151"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.70446555"
                        y3="-2.18551001"
                        z3="0.00060765"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.63781322"
                        y3="2.0368203"
                        z3="-0.00034463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.06877858"
                        y3="2.6163297"
                        z3="-0.00052401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.50457266"
                        y3="-1.55067972"
                        z3="0.00045471"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.61051226"
                        y3="-1.52582009"
                        z3="0.00034284"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.77723851"
                        y3="0.54026009"
                        z3="0.88658563"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.77723791"
                        y3="0.53974904"
                        z3="-0.88669923"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.38278271"
                        y3="2.04372462"
                        z3="-0.00048995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.59866124"
                        y3="2.08319566"
                        z3="-0.00051614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.20662125"
                        y3="-1.41220751"
                        z3="-0.00015402"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.01154044"
                        y3="2.7722238"
                        z3="-0.00092834"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.8341384"
                        y3="1.03065127"
                        z3="-0.00074931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.06859999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12Cl2N2O)]</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="5.5685"
                        y3="-2.12382"
                        z3="0.00056"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.64949"
                        y3="-2.78724"
                        z3="0.00042"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.49684"
                        y3="1.53437"
                        z3="-0.00027"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63399"
                        y3="-0.53657"
                        z3="0.00025"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.69197"
                        y3="-0.50369"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99084"
                        y3="-0.10963"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.7904"
                        y3="0.5764"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.98375"
                        y3="-1.1259"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.39407"
                        y3="1.25125"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.33945"
                        y3="-0.76458"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.76904"
                        y3="1.56195"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0264"
                        y3="-0.03841"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.51631"
                        y3="0.26939"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.25816"
                        y3="0.94817"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0812"
                        y3="-0.99398"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.39465"
                        y3="1.33672"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.43641"
                        y3="-0.63579"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7546"
                        y3="1.70772"
                        z3="-0.00067"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.78035"
                        y3="0.73581"
                        z3="-0.00057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.70447"
                        y3="-2.18551"
                        z3="0.00061"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.63781"
                        y3="2.03682"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.06878"
                        y3="2.61633"
                        z3="-0.00052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.50457"
                        y3="-1.55068"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.61051"
                        y3="-1.52582"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.77724"
                        y3="0.54026"
                        z3="0.88659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.77724"
                        y3="0.53975"
                        z3="-0.8867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.38278"
                        y3="2.04373"
                        z3="-0.00049"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.59866"
                        y3="2.0832"
                        z3="-0.00052"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.20662"
                        y3="-1.41221"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.01154"
                        y3="2.77222"
                        z3="-0.00093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.83414"
                        y3="1.03065"
                        z3="-0.00075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H12Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.06859999999983</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/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/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-7938.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=000295187-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295187</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000890 0.000134 0.001334 0.000384</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.439385e-07</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">1480.2463013580</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.568501"
                                 y3="-2.123821"
                                 z3="0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.649486"
                                 y3="-2.78724"
                                 z3="0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.496839"
                                 y3="1.534369"
                                 z3="-0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.633991"
                                 y3="-0.536569"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.691969"
                                 y3="-0.503688"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.990838"
                                 y3="-0.109628"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.790403"
                                 y3="0.576398"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.983751"
                                 y3="-1.125897"
                                 z3="0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.394073"
                                 y3="1.251247"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.339452"
                                 y3="-0.764582"
                                 z3="0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.769042"
                                 y3="1.561947"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.026401"
                                 y3="-0.038407"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.516314"
                                 y3="0.269385"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.258159"
                                 y3="0.948174"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.081198"
                                 y3="-0.993976"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.394652"
                                 y3="1.336717"
                                 z3="-0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.436413"
                                 y3="-0.635789"
                                 z3="-0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.754602"
                                 y3="1.707717"
                                 z3="-0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.780349"
                                 y3="0.735809"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.704466"
                                 y3="-2.18551"
                                 z3="0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.637813"
                                 y3="2.03682"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.068779"
                                 y3="2.61633"
                                 z3="-0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.504573"
                                 y3="-1.55068"
                                 z3="0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.610512"
                                 y3="-1.52582"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.777239"
                                 y3="0.54026"
                                 z3="0.886586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.777238"
                                 y3="0.539749"
                                 z3="-0.886699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.382783"
                                 y3="2.043725"
                                 z3="-0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.598661"
                                 y3="2.083196"
                                 z3="-0.000516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.206621"
                                 y3="-1.412208"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.01154"
                                 y3="2.772224"
                                 z3="-0.000928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.834138"
                                 y3="1.030651"
                                 z3="-0.000749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.06859999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 9.241829 0.000000 7.083128 5.349345 0.000000 5.183508 4.838770 2.359568 0.000000 7.439036 3.007737 2.362628 2.326192 0.000000 4.105685 6.243626 2.981822 1.422432 3.703829 0.000000 2.810092 9.085471 5.373326 4.302843 6.571737 2.882394 0.000000 2.770701 6.838121 4.380813 2.422536 4.716938 1.420802 2.482297 0.000000 4.633366 7.268699 2.904743 2.508819 4.446969 1.419359 2.489542 2.449190 0.000000 1.832510 8.241012 5.354894 3.712470 6.037061 2.438227 1.414774 1.403023 2.801440 0.000000 4.101578 8.599418 4.265970 3.772574 5.838620 2.440527 1.419326 2.800212 1.409636 2.395434 0.000000 8.844280 2.818567 2.978642 3.694135 1.413222 5.017744 7.840944 6.107746 5.571781 7.401562 6.981345 0.000000 6.538533 4.377182 1.265134 1.404551 1.407056 2.535638 5.315590 3.767926 3.071548 4.964630 4.476047 2.528888 0.000000 3.148457 10.588425 6.780385 5.816849 8.081611 4.396473 1.514109 3.876018 3.875953 2.571958 2.563673 9.336830 6.808395 0.000000 9.715618 1.844498 4.386360 4.737323 2.439016 6.136098 9.009516 7.066181 6.853478 8.423774 8.255847 1.423274 3.782126 10.520183 0.000000 9.607988 4.131823 2.904546 4.442878 2.507234 5.576326 8.220293 6.837287 5.789356 8.014476 7.167234 1.423578 3.069858 9.660628 2.429707 0.000000 11.105061 2.796757 5.395274 6.071215 3.746774 7.445865 10.298406 8.434416 8.054652 9.776713 9.464166 2.482946 5.002671 11.801354 1.401751 2.838938 0.000000 11.011228 4.628814 4.261290 5.837273 3.777570 6.985965 9.611816 8.240842 7.163234 9.424122 8.524890 2.456752 4.475699 11.038923 2.784352 1.409647 2.440673 0.000000 11.703584 4.117336 5.343517 6.539320 4.272143 7.817040 10.571954 8.959654 8.190656 10.230423 9.585060 2.860706 5.284659 12.040381 2.424721 2.460211 1.414063 1.413068 0.000000 2.864699 6.382381 4.907734 2.646861 4.707140 2.195120 3.461108 1.095801 3.450745 2.166152 3.895736 6.119877 4.049683 4.738007 6.889484 7.043105 8.287071 8.413971 8.973639 0.000000 5.723744 7.157310 2.192988 2.762244 4.188273 2.175285 3.474429 3.437198 1.090438 3.891877 2.183493 5.105043 2.786412 4.746867 6.472466 5.080930 7.562243 6.400881 7.531385 4.354976 0.000000 4.971740 9.421793 4.692069 4.662461 6.551391 3.427636 2.163808 3.896351 2.160577 3.391730 1.096160 7.575567 5.150847 2.752477 8.913834 7.572332 10.046141 8.870041 10.027048 4.991895 2.499085 0.000000 5.096259 4.334200 3.243509 1.022336 2.433308 2.070173 4.784642 2.515306 3.379498 3.914620 4.510566 3.841191 2.086827 6.272800 4.619439 4.851909 6.011018 6.186766 6.687920 2.289659 3.762232 5.483387 0.000000 7.203876 2.397623 3.256536 2.452837 1.025373 3.869796 6.737287 4.611636 4.873274 5.998463 6.202734 2.053567 2.102387 8.248432 2.527281 3.373022 3.928062 4.510107 4.743681 4.365115 4.821205 7.029349 2.115231 0.000000 3.056700 10.980626 7.395064 6.299575 8.579225 4.910986 2.176000 4.236984 4.528135 2.903619 3.298427 9.860651 7.352218 1.105524 11.002073 10.241510 12.302148 11.624695 12.590405 4.980187 5.425867 3.526016 6.671102 8.683806 0.000000 3.056612 10.980547 7.395081 6.299574 8.579202 4.910987 2.176000 4.236955 4.528165 2.903577 3.298466 9.860611 7.352241 1.105522 11.002006 10.241482 12.302072 11.624652 12.590340 4.980143 5.425913 3.526081 6.671077 8.683765 1.773285 0.000000 4.246351 11.134839 6.898452 6.301312 8.467050 4.891432 2.165346 4.647572 4.066673 3.473009 2.657772 9.636805 7.123610 1.102617 10.895987 9.802964 12.119125 11.142452 12.233251 5.605038 4.744975 2.383798 6.890073 8.754109 1.789667 1.789666 0.000000 9.187030 4.982507 2.172295 4.160914 2.741179 5.086450 7.541134 6.439068 5.061574 7.499817 6.389002 2.164292 2.761536 8.929252 3.415685 1.091253 3.930104 2.188393 3.455227 6.807717 4.236728 6.688721 4.778610 3.741849 9.543328 9.543324 8.981531 0.000000 11.796605 2.903386 6.425257 6.896428 4.605159 8.300304 11.175379 9.194831 9.003662 10.565939 10.409585 3.464264 5.933578 12.686297 2.166181 3.932399 1.093639 3.441263 2.189905 8.944578 8.569185 11.036891 6.712622 4.597513 13.159752 13.159662 13.055136 5.023467 0.000000 11.657981 5.723883 4.681326 6.543709 4.663813 7.572210 10.044886 8.894944 7.560190 9.997502 8.863599 3.440992 5.145023 11.416360 3.879407 2.162177 3.434395 1.095076 2.176707 9.171471 6.689896 9.081657 7.008210 5.480892 12.030987 12.030953 11.417588 2.509332 4.351746 0.000000 12.797506 4.971750 6.357286 7.630801 5.366200 8.898339 11.633413 10.051947 9.230847 11.316889 10.616483 3.954965 6.363523 13.092557 3.417279 3.453077 2.175008 2.186982 1.094259 10.066214 8.531490 11.017621 7.779457 5.815652 13.649082 13.649009 13.255690 4.364300 2.522169 2.520901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12Cl2N2O</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="5.406656"
                                 y3="1.830979"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.810253"
                                 y3="2.509213"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.664556"
                                 y3="-1.817458"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.469601"
                                 y3="0.25166"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.856409"
                                 y3="0.222518"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.82576"
                                 y3="-0.177461"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.624219"
                                 y3="-0.867986"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.820305"
                                 y3="0.837211"
                                 z3="-0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.226807"
                                 y3="-1.538983"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.175424"
                                 y3="0.473717"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.601275"
                                 y3="-1.851892"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.191587"
                                 y3="-0.240618"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.681998"
                                 y3="-0.552444"
                                 z3="-0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.091375"
                                 y3="-1.242121"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.244847"
                                 y3="0.716645"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.562048"
                                 y3="-1.615148"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.600636"
                                 y3="0.360637"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.922592"
                                 y3="-1.983962"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.946776"
                                 y3="-1.010406"
                                 z3="0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.542724"
                                 y3="1.897271"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.469285"
                                 y3="-2.323339"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.899317"
                                 y3="-2.906756"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.341813"
                                 y3="1.265978"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.773309"
                                 y3="1.244518"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.611142"
                                 y3="-0.83485"
                                 z3="-0.886505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.611078"
                                 y3="-0.834722"
                                 z3="0.88678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.214238"
                                 y3="-2.337871"
                                 z3="0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.767258"
                                 y3="-2.362906"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.369595"
                                 y3="1.138293"
                                 z3="0.000194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.181241"
                                 y3="-3.048054"
                                 z3="0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.001037"
                                 y3="-1.303554"
                                 z3="0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H12Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.06859999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12Cl2N2O/c1-9-6-7-10(8-12(9)16)17-14(19)18-13-5-3-2-4-11(13)15/h2-8,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,18,17,16,11,9,8,7,6,15,10,12,13,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s1s7s8;s7s9;s5;s3s4s5;s7;s2s12;s12;s15;s16;s17s18;s8;s9;s11;s4;s5;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7777452 0.1070994 0.0941920</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8603 LenP2D= 27024.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 4.96D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.04582057573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1643.38322499223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.662595583501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.06361492947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.680389937239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.41779960319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354184673723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.43341760610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015618002912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45477402024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021356414143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45646602721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001692006969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45658342648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117399264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45660878245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025355967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45661039524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001612792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669089026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080495019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669080661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669102778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669128564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669132197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669132508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669132524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1644.45669132527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1644.45669133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.638271347963e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.832602328658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.069627988012e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180448 IEndB=      180448 NGot=   939524096 MDV=   586480754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480754 LenY=   586427413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523552 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=359035465.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 6.74D+02 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.35D+02 3.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 6.11D-01 7.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 6.17D-04 2.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.38D-07 3.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.36D-11 2.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 2.67D-15 6.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 472 with 96 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 206.43 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">340.181 12.541 203.666 -0.001 -0.001 75.443</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">530.102 29.822 441.811 -0.003 -0.003 111.396</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">PT1931S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T17:09:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.72491 -100.70457 -18.75221 -14.05946 -14.05876 -10.05358 -9.97972 -9.97832 -9.97056 -9.96933 -9.92920 -9.92868 -9.92563 -9.91958 -9.91900 -9.91578 -9.91519 -9.90820 -9.89728 -9.20385 -9.18360 -7.02916 -7.01630 -7.01562 -7.00919 -6.99576 -6.99536 -0.98381 -0.89350 -0.87621 -0.81518 -0.80828 -0.77193 -0.75956 -0.71823 -0.69272 -0.67956 -0.67514 -0.63897 -0.60238 -0.57911 -0.56882 -0.55344 -0.53227 -0.51794 -0.50456 -0.48054 -0.44898 -0.43420 -0.42828 -0.42028 -0.41955 -0.40595 -0.39598 -0.39388 -0.38758 -0.38358 -0.37273 -0.36968 -0.35005 -0.34299 -0.34266 -0.33426 -0.32636 -0.31668 -0.30996 -0.30193 -0.29424 -0.28694 -0.27096 -0.26869 -0.23516 -0.23112 -0.22715 -0.21507 -0.19674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.06317 -0.05231 -0.04916 -0.03878 -0.03492 -0.01962 0.00558 0.01696 0.08271 0.09009 0.09306 0.09771 0.10729 0.10839 0.12028 0.12752 0.13216 0.13822 0.14748 0.15189 0.15714 0.16690 0.17741 0.18302 0.19489 0.20319 0.22052 0.22854 0.23384 0.23776 0.23958 0.24711 0.24778 0.26404 0.26897 0.27841 0.28041 0.29142 0.29407 0.30389 0.31546 0.32566 0.32864 0.32979 0.33919 0.34422 0.34760 0.35495 0.36021 0.36303 0.36951 0.37227 0.37348 0.38281 0.38700 0.39268 0.39798 0.40479 0.41191 0.41461 0.42657 0.42749 0.43198 0.43543 0.44549 0.48042 0.48615 0.49293 0.50325 0.50626 0.52249 0.53240 0.54540 0.54926 0.57468 0.59264 0.59537 0.60239 0.61396 0.61974 0.62798 0.66053 0.67336 0.68519 0.69199 0.69805 0.70089 0.71007 0.72148 0.73804 0.77386 0.79496 0.80542 0.80837 0.83752 0.86153 0.89209 0.89814 0.90308 0.91637 0.93073 0.94761 0.96476 0.97640 0.99692 1.01042 1.01497 1.02600 1.06445 1.06998 1.08183 1.10320 1.12383 1.13018 1.14432 1.16167 1.19417 1.22919 1.26142 1.28154 1.30300 1.35736 1.36736 1.42830 1.48401 1.50569 1.72585 5.85676 5.87669 5.89311 5.91194 5.91310 5.92825 8.81657 8.83800 22.24699 22.29960 22.39556 22.52400 22.53097 22.56277 22.57091 22.61303 22.63093 22.65592 22.66041 22.68929 22.75851 22.77805 31.45655 31.51173 41.54192 217.71973 217.74347</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.066340 -0.080920 -0.283483 -0.504476 -0.494196 0.505897 0.534296 -0.469719 -0.346339 -0.245779 -0.395898 0.588658 0.273497 -0.798067 -0.355204 -0.310316 -0.221783 -0.221483 -0.244248 0.246581 0.308557 0.235038 0.300205 0.295168 0.244297 0.244297 0.224106 0.313113 0.255454 0.232704 0.236383</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.066340 -0.080920 -0.283483 -0.204271 -0.199028 0.505897 0.534296 -0.223138 -0.037781 -0.245779 -0.160860 0.588658 0.273497 -0.085367 -0.355204 0.002797 0.033671 0.011221 -0.007865</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">-5.32990314e-01 2.01573346e-01 -4.89615467e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40180970e+02 1.25409897e+01 2.03666238e+02 -1.34876074e-03 -1.00826176e-03 7.54433804e+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">-0.0017 0.0010 0.0012 2.9715 7.7273 12.0147 20.8119 31.1554 55.5149</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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