<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259235</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.12657"
                        y3="-0.6055"
                        z3="0.13036"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.12717"
                        y3="-0.6006"
                        z3="0.13033"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00031"
                        y3="1.3529"
                        z3="-2.4137"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00226"
                        y3="4.12382"
                        z3="1.29698"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00078"
                        y3="1.78294"
                        z3="1.1190"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00158"
                        y3="3.01819"
                        z3="-0.79181"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00036"
                        y3="0.7855"
                        z3="0.0271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19284"
                        y3="-0.16408"
                        z3="0.06866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.19302"
                        y3="-0.16294"
                        z3="0.06866"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73475"
                        y3="-1.5169"
                        z3="0.08932"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.73623"
                        y3="-1.5162"
                        z3="0.0893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00092"
                        y3="1.6765"
                        z3="-1.26056"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5404"
                        y3="0.13947"
                        z3="0.08146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5403"
                        y3="0.1419"
                        z3="0.08146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00158"
                        y3="3.10928"
                        z3="0.64737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.64047"
                        y3="-2.5675"
                        z3="0.11267"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.64295"
                        y3="-2.56593"
                        z3="0.11263"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.43844"
                        y3="-0.94538"
                        z3="0.11034"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43936"
                        y3="-0.94209"
                        z3="0.11031"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.01633"
                        y3="-2.2729"
                        z3="0.12304"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.01853"
                        y3="-2.27002"
                        z3="0.12299"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.00103"
                        y3="1.51528"
                        z3="2.09311"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9041"
                        y3="1.16723"
                        z3="0.06999"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9030"
                        y3="1.17001"
                        z3="0.07003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.00179"
                        y3="3.83944"
                        z3="-1.39235"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.30281"
                        y3="-3.60273"
                        z3="0.12127"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30628"
                        y3="-3.60149"
                        z3="0.12123"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.74648"
                        y3="-3.08414"
                        z3="0.13995"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.74946"
                        y3="-3.08056"
                        z3="0.13988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <formula concise="C15H8Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</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/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/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-12743.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=000259235.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259235</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 16 16 17 17 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">18 19 12 15 7 15 22 12 15 25 8 9 12 10 13 11 14 11 16 17 18 23 19 24 20 26 21 27 20 21 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7221 1.7221 1.1977 1.2047 1.4789 1.4077 1.0102 1.4212 1.4421 1.0174 1.5249 1.5249 1.5659 1.4284 1.3814 1.4284 1.3814 1.471 1.3873 1.3873 1.4086 1.0903 1.4086 1.0903 1.4071 1.0889 1.4071 1.0889 1.3931 1.3931 1.0916 1.0916</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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 7 15 12 12 15 5 5 5 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 3 3 6 8 8 18 9 9 19 4 4 5 10 10 20 11 11 21 1 1 13 2 2 14 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">15 22 22 15 25 25 8 9 12 9 12 12 10 13 13 11 14 14 11 16 16 10 17 17 6 7 7 18 23 23 19 24 24 5 6 6 20 26 26 21 27 27 13 20 20 14 21 21 18 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">112.8367 122.2241 124.9392 112.8797 124.5652 122.5551 113.5552 113.5521 102.9073 102.9401 112.1143 112.1224 109.8377 128.7747 121.3871 109.838 128.7745 121.387 108.6776 120.5365 130.7847 108.6774 120.5366 130.7848 124.9338 129.6432 105.423 116.9284 122.1715 120.9001 116.9284 122.171 120.9005 127.7938 126.2529 105.9533 118.6816 121.1737 120.1446 118.6816 121.1738 120.1446 118.2415 119.0115 122.747 118.2415 119.0115 122.747 119.7176 119.9058 120.3766 119.7176 119.9057 120.3767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">15 15 15 22 22 22 7 7 22 22 15 15 25 25 12 12 25 25 5 5 9 9 12 12 5 5 8 8 12 12 5 5 8 8 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 1 1 13 13 2 2 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">5 5 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 7 7 7 7 7 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">8 9 12 8 9 12 4 6 4 6 3 7 3 7 4 5 4 5 10 13 10 13 10 13 11 14 11 14 11 14 3 6 3 6 3 6 11 16 11 16 18 23 18 23 10 17 10 17 19 24 19 24 9 17 9 17 20 26 20 26 21 27 21 27 1 20 1 20 2 21 2 21 18 28 18 28 19 29 19 29 16 28 16 28 17 29 17 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">121.4112 -121.4262 -0.0034 -58.5544 58.6083 -179.969 -179.9881 0.0049 -0.0236 179.9693 179.9719 0.0023 -0.0127 -179.9824 179.9887 -0.0044 -0.0263 179.9806 124.8354 -55.421 1.6444 -178.6121 -119.0492 60.6943 -124.838 55.4182 -1.6449 178.6113 119.0432 -60.7006 -179.967 0.0006 57.6436 -122.3887 -57.5772 122.3905 -1.0807 179.2696 179.1535 -0.4962 -179.4715 0.5313 0.2459 -179.7513 1.082 -179.2688 -179.152 0.4972 179.4703 -0.5331 -0.2474 179.7491 -0.0008 -179.6018 179.6007 -0.0002 0.3469 -179.5529 -179.2148 0.8854 -0.3469 179.5532 179.2142 -0.8857 -179.8735 0.1365 0.1237 -179.8662 179.8735 -0.1355 -0.1232 179.8679 0.0258 -179.9128 179.9266 -0.012 -0.0263 179.9131 -179.9275 0.012 179.7333 -0.3283 -0.2768 179.6616 -179.7322 0.3287 0.2768 -179.6623</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 11325 NPrTT= 57754 LenC2= 9811 LenP2D= 31971.</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= 242 RedAO= T EigKep= 2.42D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 7 out of a maximum of 174</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="81">0.00567 0.00685 0.00966 0.01160 0.01269 0.01272 0.01401 0.01505 0.01564 0.01692 0.01819 0.02044 0.02061 0.02086 0.02087 0.02092 0.02093 0.02139 0.02142 0.02173 0.02181 0.02200 0.02215 0.03817 0.04602 0.06035 0.10440 0.12232 0.14778 0.15618 0.16000 0.16000 0.16000 0.16003 0.16015 0.16025 0.18880 0.20707 0.22366 0.22448 0.22514 0.23541 0.24520 0.24616 0.24980 0.24981 0.25000 0.25011 0.25207 0.26525 0.28160 0.28786 0.29357 0.31677 0.33354 0.34411 0.34633 0.34657 0.34781 0.34863 0.34935 0.34982 0.36352 0.37836 0.39030 0.40611 0.41605 0.41663 0.42867 0.43518 0.44294 0.44901 0.45780 0.45799 0.46043 0.46880 0.47011 0.48183 0.49831 0.80985 1.04108</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.05116677D-07.</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">0.00041010 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">3.44157 3.44157 2.35681 2.36404 2.77781 2.62461 1.92443 2.63847 2.70882 1.92842 2.90436 2.90435 2.98525 2.68980 2.64871 2.68980 2.64871 2.78930 2.66494 2.66494 2.66878 2.06724 2.66878 2.06724 2.67396 2.06884 2.67396 2.06884 2.66699 2.66699 2.06680 2.06680 1.99769 2.15935 2.12615 1.98521 2.17010 2.12788 2.01862 2.01860 1.76673 1.77982 1.94317 1.94325 1.92414 2.23219 2.12672 1.92414 2.23220 2.12671 1.89705 2.09320 2.29280 1.89705 2.09320 2.29280 2.22677 2.21544 1.84098 2.04327 2.13032 2.10960 2.04328 2.13032 2.10958 2.24944 2.19957 1.83417 2.07965 2.11724 2.08629 2.07966 2.11723 2.08629 2.07226 2.07225 2.13868 2.07226 2.07225 2.13868 2.08479 2.10637 2.09202 2.08479 2.10637 2.09203 2.10286 -2.10186 0.00054 -1.03883 1.03963 -3.14115 -3.14083 -0.00074 0.00086 3.14095 3.14101 -0.00032 -0.00044 3.14141 3.14079 0.00065 -0.00094 -3.14108 2.26979 -0.88965 0.06428 -3.09515 -2.00970 1.11405 -2.26981 0.88964 -0.06429 3.09516 2.00964 -1.11410 -3.14145 -0.00012 0.98683 -2.15503 -0.98652 2.15481 -0.04270 3.11475 3.11547 -0.01027 -3.11963 0.02397 0.00225 -3.13733 0.04271 -3.11474 -3.11547 0.01026 3.11962 -0.02399 -0.00226 3.13732 -0.00001 -3.12328 3.12328 0.00000 0.00886 -3.13460 -3.11272 0.02701 -0.00885 3.13460 3.11272 -0.02701 -3.13536 0.00714 0.00425 -3.13644 3.13536 -0.00713 -0.00425 3.13645 0.00016 3.13891 -3.13961 -0.00085 -0.00016 -3.13891 3.13960 0.00085 3.13407 -0.00470 -0.00843 3.13598 -3.13407 0.00471 0.00842 -3.13599</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00000 0.00000 -0.00004 0.00002 -0.00007 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00005 0.00002 0.00005 0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00001 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 0.00001 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 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">-0.00018 -0.00018 0.00001 0.00000 0.00005 0.00009 0.00002 0.00009 0.00001 0.00003 0.00002 0.00002 -0.00011 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00008 0.00000 0.00008 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00009 -0.00006 0.00015 -0.00014 0.00001 0.00013 -0.00025 -0.00025 0.00002 -0.00006 0.00031 0.00027 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00014 0.00004 0.00010 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 -0.00005 -0.00005 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00008 0.00003 0.00004 -0.00008 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00044 -0.00022 0.00011 -0.00037 -0.00015 -0.00023 0.00025 -0.00030 0.00018 0.00029 0.00004 0.00025 0.00000 0.00029 -0.00017 0.00033 -0.00013 -0.00005 -0.00036 0.00046 0.00015 0.00003 -0.00028 0.00006 0.00036 -0.00046 -0.00015 0.00000 0.00030 -0.00015 0.00010 -0.00002 0.00023 -0.00030 -0.00004 -0.00031 -0.00026 -0.00002 0.00003 0.00028 0.00008 -0.00006 -0.00026 0.00030 0.00025 0.00002 -0.00003 -0.00027 -0.00008 0.00006 0.00026 0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00009 0.00008 -0.00002 -0.00001 0.00009 -0.00008 0.00002 -0.00019 0.00005 0.00001 0.00024 0.00019 -0.00005 -0.00001 -0.00024 -0.00002 0.00003 0.00007 0.00012 0.00002 -0.00003 -0.00007 -0.00012 0.00023 0.00018 -0.00001 -0.00006 -0.00023 -0.00018 0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00009 0.00009 -0.00019 -0.00010 -0.00029 -0.00006 0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 0.00048 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 0.00007 0.00004 0.00007 0.00002 0.00000 0.00002 0.00000 0.00007 0.00007 0.00004 0.00004 0.00026 -0.00009 -0.00016 0.00031 -0.00009 -0.00022 0.00040 0.00043 -0.00003 0.00005 -0.00038 -0.00055 -0.00002 0.00009 -0.00007 -0.00002 0.00010 -0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00024 0.00007 -0.00031 0.00018 0.00000 -0.00017 0.00018 0.00000 -0.00018 0.00006 0.00017 -0.00023 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00017 -0.00019 0.00002 0.00017 -0.00019 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 -0.00135 -0.00060 -0.00107 -0.00110 -0.00036 -0.00082 -0.00132 0.00132 -0.00156 0.00108 0.00140 0.00039 0.00113 0.00012 0.00150 -0.00104 0.00177 -0.00077 0.00065 0.00084 -0.00018 0.00000 0.00060 0.00079 -0.00061 -0.00084 0.00020 -0.00003 -0.00047 -0.00070 -0.00063 0.00037 -0.00089 0.00010 -0.00040 0.00059 0.00010 0.00010 -0.00007 -0.00008 -0.00008 0.00005 0.00013 0.00026 -0.00015 -0.00013 0.00006 0.00008 0.00013 -0.00001 -0.00013 -0.00027 0.00003 0.00001 0.00004 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00009 -0.00009 -0.00005 -0.00023 -0.00008 0.00009 0.00005 0.00023 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00006 -0.00016 -0.00012 0.00001 0.00006 0.00017 0.00012 -0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">-0.00009 -0.00009 -0.00018 -0.00010 -0.00024 0.00004 0.00004 0.00008 -0.00005 0.00002 0.00000 0.00001 0.00037 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00004 0.00004 0.00011 0.00007 0.00011 0.00007 0.00003 0.00001 0.00003 0.00001 0.00009 0.00009 0.00005 0.00005 0.00017 -0.00015 -0.00002 0.00018 -0.00008 -0.00009 0.00015 0.00018 -0.00001 -0.00001 -0.00008 -0.00027 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00009 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00011 -0.00021 0.00023 -0.00002 -0.00021 0.00023 -0.00002 -0.00022 0.00001 0.00012 -0.00013 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00006 0.00021 -0.00027 0.00005 0.00021 -0.00027 0.00011 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 -0.00131 -0.00105 -0.00129 -0.00099 -0.00073 -0.00097 -0.00155 0.00157 -0.00186 0.00126 0.00169 0.00043 0.00138 0.00012 0.00179 -0.00121 0.00210 -0.00091 0.00060 0.00047 0.00028 0.00015 0.00063 0.00051 -0.00055 -0.00048 -0.00025 -0.00018 -0.00047 -0.00040 -0.00078 0.00047 -0.00091 0.00034 -0.00070 0.00055 -0.00021 -0.00016 -0.00009 -0.00005 0.00020 0.00013 0.00006 0.00000 0.00015 0.00011 0.00008 0.00005 -0.00015 -0.00009 -0.00007 -0.00001 0.00004 0.00008 -0.00002 0.00002 0.00001 -0.00005 0.00006 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00010 -0.00004 -0.00004 0.00002 0.00011 0.00005 0.00005 -0.00001 0.00002 0.00002 0.00007 0.00007 -0.00002 -0.00002 -0.00006 -0.00006 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00006 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">3.44148 3.44148 2.35663 2.36394 2.77757 2.62465 1.92447 2.63855 2.70878 1.92844 2.90436 2.90436 2.98562 2.68983 2.64870 2.68983 2.64869 2.78933 2.66498 2.66498 2.66890 2.06731 2.66890 2.06731 2.67400 2.06885 2.67400 2.06885 2.66708 2.66708 2.06685 2.06685 1.99786 2.15919 2.12613 1.98538 2.17002 2.12779 2.01877 2.01879 1.76672 1.77981 1.94309 1.94298 1.92414 2.23227 2.12663 1.92414 2.23228 2.12662 1.89704 2.09318 2.29282 1.89704 2.09319 2.29282 2.22686 2.21556 1.84077 2.04350 2.13029 2.10939 2.04351 2.13031 2.10937 2.24946 2.19969 1.83404 2.07967 2.11728 2.08623 2.07968 2.11728 2.08623 2.07231 2.07246 2.13841 2.07231 2.07246 2.13841 2.08491 2.10631 2.09197 2.08490 2.10631 2.09198 2.10155 -2.10291 -0.00075 -1.03982 1.03890 3.14106 3.14080 0.00083 -0.00100 -3.14098 -3.14049 0.00011 0.00094 3.14153 -3.14060 -0.00056 0.00116 3.14120 2.27038 -0.88917 0.06456 -3.09500 -2.00907 1.11456 -2.27036 0.88916 -0.06454 3.09497 2.00917 -1.11450 3.14096 0.00035 0.98592 -2.15469 -0.98722 2.15536 -0.04290 3.11459 3.11538 -0.01032 -3.11943 0.02410 0.00232 -3.13733 0.04286 -3.11463 -3.11538 0.01031 3.11947 -0.02408 -0.00232 3.13731 0.00003 -3.12321 3.12326 0.00002 0.00886 -3.13464 -3.11266 0.02702 -0.00885 3.13464 3.11267 -0.02701 -3.13547 0.00709 0.00421 -3.13642 3.13546 -0.00708 -0.00420 3.13644 0.00018 3.13893 -3.13954 -0.00079 -0.00018 -3.13893 3.13954 0.00079 3.13414 -0.00464 -0.00842 3.13599 -3.13413 0.00464 0.00842 -3.13599</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">0.000081 0.000021 0.002559 0.000410</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.447222e-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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 16 16 17 17 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">18 19 12 15 7 15 22 12 15 25 8 9 12 10 13 11 14 11 16 17 18 23 19 24 20 26 21 27 20 21 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8212 1.8212 1.2472 1.251 1.47 1.3889 1.0184 1.3962 1.4334 1.0205 1.5369 1.5369 1.5797 1.4234 1.4016 1.4234 1.4016 1.476 1.4102 1.4102 1.4123 1.0939 1.4123 1.0939 1.415 1.0948 1.415 1.0948 1.4113 1.4113 1.0937 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 7 15 12 12 15 5 5 5 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 3 3 6 8 8 18 9 9 19 4 4 5 10 10 20 11 11 21 1 1 13 2 2 14 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">15 22 22 15 25 25 8 9 12 9 12 12 10 13 13 11 14 14 11 16 16 10 17 17 6 7 7 18 23 23 19 24 24 5 6 6 20 26 26 21 27 27 13 20 20 14 21 21 18 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">114.4593 123.7214 121.8192 113.7439 124.3376 121.9185 115.6586 115.6573 101.2263 101.9763 111.3352 111.34 110.2449 127.8953 121.8519 110.245 127.8955 121.8515 108.693 119.9313 131.3678 108.6932 119.9313 131.3676 127.5843 126.9355 105.4801 117.0708 122.0581 120.871 117.0711 122.0585 120.8703 128.8836 126.026 105.0904 119.1553 121.3089 119.5356 119.1557 121.3086 119.5356 118.7317 118.7312 122.5371 118.7315 118.7314 122.5371 119.4498 120.686 119.8639 119.4494 120.686 119.8643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">15 15 15 22 22 22 7 7 22 22 15 15 25 25 12 12 25 25 5 5 9 9 12 12 5 5 8 8 12 12 5 5 8 8 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 8 8 23 23 9 9 24 24 10 10 26 26 11 11 27 27 1 1 13 13 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">5 5 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 7 7 7 7 7 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">8 9 12 8 9 12 4 6 4 6 3 7 3 7 4 5 4 5 10 13 10 13 10 13 11 14 11 14 11 14 3 6 3 6 3 6 11 16 11 16 18 23 18 23 10 17 10 17 19 24 19 24 9 17 9 17 20 26 20 26 21 27 21 27 1 20 1 20 2 21 2 21 18 28 18 28 19 29 19 29 16 28 16 28 17 29 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">120.485 -120.4279 0.0311 -59.5207 59.5664 180.0254 180.0438 -0.0425 0.0494 -180.0369 -180.0337 -0.0185 -0.0254 179.9897 -180.0457 0.0374 -0.0538 180.0293 130.0493 -50.9729 3.6832 -177.339 -115.1475 63.8303 -130.0503 50.9725 -3.6834 177.3394 115.1438 -63.8333 180.0083 -0.0067 56.5411 -123.4739 -56.5237 123.4613 -2.4464 178.462 178.5032 -0.5884 -178.7418 1.3732 0.1291 -179.7559 2.4471 -178.4617 -178.5032 0.5881 178.741 -1.3743 -0.1292 179.7554 -0.0004 -178.951 178.9506 0.0 0.5075 -179.5991 -178.3459 1.5475 -0.5073 179.5996 178.3457 -1.5475 -179.6431 0.409 0.2433 -179.7046 179.6428 -0.4085 -0.2433 179.7054 0.0092 179.8464 -179.8861 -0.0489 -0.009 -179.8461 179.8861 0.0489 179.5692 -0.2694 -0.483 179.6784 -179.5688 0.2697 0.4824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.12657"
                                 y3="-0.6055"
                                 z3="0.130355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.127173"
                                 y3="-0.600601"
                                 z3="0.130334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000309"
                                 y3="1.352898"
                                 z3="-2.413704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.002262"
                                 y3="4.123822"
                                 z3="1.296981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000783"
                                 y3="1.782941"
                                 z3="1.1190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.00158"
                                 y3="3.018193"
                                 z3="-0.791806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000358"
                                 y3="0.785501"
                                 z3="0.027102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.192839"
                                 y3="-0.164078"
                                 z3="0.068662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.193021"
                                 y3="-0.162938"
                                 z3="0.068656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.734752"
                                 y3="-1.516897"
                                 z3="0.089316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.736229"
                                 y3="-1.516196"
                                 z3="0.089301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000915"
                                 y3="1.6765"
                                 z3="-1.260563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.540404"
                                 y3="0.139468"
                                 z3="0.081455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.540296"
                                 y3="0.141895"
                                 z3="0.081457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.001577"
                                 y3="3.10928"
                                 z3="0.64737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.640471"
                                 y3="-2.567502"
                                 z3="0.112666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.642951"
                                 y3="-2.565934"
                                 z3="0.112628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.438435"
                                 y3="-0.945376"
                                 z3="0.110341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.439364"
                                 y3="-0.942091"
                                 z3="0.110309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.016333"
                                 y3="-2.272904"
                                 z3="0.123038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.018532"
                                 y3="-2.270021"
                                 z3="0.122986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.001032"
                                 y3="1.515276"
                                 z3="2.093109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.904098"
                                 y3="1.167232"
                                 z3="0.06999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9030"
                                 y3="1.170011"
                                 z3="0.070034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.001793"
                                 y3="3.839439"
                                 z3="-1.392351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.302809"
                                 y3="-3.602733"
                                 z3="0.121274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.30628"
                                 y3="-3.601487"
                                 z3="0.121234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.746482"
                                 y3="-3.084139"
                                 z3="0.139948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.749456"
                                 y3="-3.080558"
                                 z3="0.139882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 10.253744 0.000000 6.048645 6.048087 0.000000 7.070080 7.070526 4.631113 0.000000 5.740711 5.740615 3.558783 2.347638 0.000000 6.344057 6.344298 2.324599 2.363355 2.275308 0.000000 5.312588 5.312580 2.505888 3.571692 1.478894 2.378135 0.000000 3.958901 6.335370 3.144119 4.616528 2.512984 3.505189 1.524939 0.000000 6.335369 3.958902 3.143868 4.616687 2.512934 3.505290 1.524932 2.385860 0.000000 4.485576 5.933249 3.878175 5.814869 3.533821 4.677709 2.417487 1.428422 2.355831 0.000000 5.933251 4.485575 3.878044 5.814952 3.533804 4.677755 2.417486 2.355834 1.428423 1.470981 0.000000 5.780529 5.780750 1.197686 3.539833 2.381942 1.421223 1.565874 2.564225 2.564340 3.543794 3.543843 0.000000 2.691770 7.703365 3.761690 4.877986 3.197996 3.936403 2.621478 1.381389 3.745674 2.450303 3.671186 3.257681 0.000000 7.703364 2.691769 3.761254 4.878303 3.197907 3.936599 2.621470 3.745675 1.381389 3.671184 2.450303 3.257880 5.080701 0.000000 6.350783 6.350954 3.529172 1.204695 1.407697 1.442056 2.405137 3.531130 3.531202 4.717042 4.717078 2.386015 3.947871 3.948006 0.000000 4.000331 7.047696 4.943907 6.990003 4.756852 5.891012 3.733620 2.445150 3.716523 1.387315 2.598941 4.752416 2.852813 4.982030 5.932768 0.000000 7.047697 4.000331 4.943673 6.990154 4.756822 5.891091 3.733617 3.716524 2.445150 2.598941 1.387314 4.752494 4.982031 2.852812 5.932830 3.283422 0.000000 1.722125 8.572567 4.844954 6.237962 4.503172 5.323131 3.850096 2.377996 4.697269 2.763509 4.213561 4.535433 1.408609 6.076859 5.342343 2.421564 5.333545 0.000000 8.572568 1.722125 4.844478 6.238305 4.503095 5.323322 3.850089 4.697270 2.377997 4.213560 2.763508 4.535618 6.076860 1.408610 5.342482 5.333544 2.421564 6.877800 0.000000 2.689496 8.313443 5.355175 7.168045 5.151248 6.158034 4.296411 2.788411 4.708883 2.403809 3.828246 5.157993 2.459223 6.058804 6.191250 1.407086 4.668501 1.393076 6.591453 0.000000 8.313445 2.689495 5.354787 7.168311 5.151195 6.158176 4.296406 4.708884 2.788412 3.828246 2.403808 5.158129 6.058806 2.459222 6.191358 4.668502 1.407087 6.591454 1.393075 6.034866 0.000000 5.883981 5.884548 4.509737 2.727331 1.010214 3.252921 2.191109 2.887736 2.888005 3.707776 3.707914 3.357545 3.519660 3.520123 2.151978 4.824831 4.825066 4.669252 4.669740 5.227191 5.227583 0.000000 2.843520 8.223758 3.825598 4.320600 3.147818 3.548712 2.929038 2.168132 4.307637 3.451229 4.522515 3.233914 1.090277 5.540115 3.539710 3.942945 5.883366 2.179508 6.685086 3.442375 6.847997 3.555550 0.000000 8.223751 2.843527 3.825128 4.320989 3.147693 3.548962 2.929024 4.307632 2.168129 4.522509 3.451228 3.234152 5.540108 1.090278 3.539866 5.883362 3.942946 6.685079 2.179514 6.847991 3.442379 3.556043 5.807099 0.000000 6.952658 6.952612 2.688131 2.704326 3.245931 1.017398 3.367697 4.425076 4.425059 5.605613 5.605604 2.166950 4.722969 4.722940 2.166470 6.782274 6.782252 6.079724 6.079686 6.981733 6.981698 4.189292 4.207435 4.207403 0.000000 4.858460 7.096305 5.716721 7.922964 5.629939 6.809080 4.578411 3.440815 4.250191 2.162041 2.917591 5.610232 3.941738 5.365937 6.857193 1.088941 3.122904 3.409188 5.437586 2.169012 4.522180 5.637089 5.031831 6.361646 7.705169 0.000000 7.096308 4.858459 5.716556 7.923072 5.629921 6.809134 4.578409 4.250193 3.440815 2.917592 2.162040 5.610282 5.365939 3.941736 6.857237 3.122906 1.088941 5.437588 3.409187 4.522181 2.169012 5.637253 6.361650 5.031832 7.705152 2.609089 0.000000 2.836968 9.214652 6.343678 8.204426 6.219105 7.220174 5.387049 3.879811 5.739093 3.395487 4.749285 6.217265 3.442338 7.066420 7.255359 2.168626 5.414358 2.161036 7.498375 1.091561 6.813845 6.244826 4.334589 7.894194 8.019138 2.498165 5.079213 0.000000 9.214654 2.836967 6.343270 8.204716 6.219050 7.220324 5.387043 5.739095 3.879812 4.749286 3.395486 6.217405 7.066422 3.442337 7.255473 5.414359 2.168627 7.498377 2.161035 6.813845 1.091561 6.245234 7.894199 4.334594 8.019100 5.079212 2.498164 7.495939 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4009991 0.1782268 0.1352412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-14.04883 -10.05609 -10.04303 -9.99743 -9.97757 -9.97756 -9.94212 -9.94211 -9.93807 -9.93789 -9.93569 -9.93568 -9.93397 -9.93396 -9.93240 -9.93239 -9.20009 -9.20008 -7.02539 -7.02538 -7.01202 -7.01202 -7.01132 -7.01132 -1.02482 -1.00938 -0.91805 -0.85912 -0.84591 -0.84140 -0.81718 -0.78194 -0.74705 -0.71715 -0.71313 -0.67327 -0.65760 -0.62035 -0.60522 -0.58252 -0.57085 -0.55036 -0.54835 -0.50523 -0.48829 -0.47993 -0.47201 -0.47139 -0.44252 -0.44186 -0.42550 -0.42296 -0.41673 -0.40607 -0.40273 -0.39798 -0.38502 -0.38496 -0.38278 -0.37161 -0.36164 -0.35409 -0.33543 -0.33541 -0.33248 -0.30195 -0.28471 -0.28387 -0.27612 -0.26862 -0.26316 -0.25488 -0.25186 -0.23948 -0.23614 -0.21107</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.08888 -0.08128 -0.06888 -0.05551 -0.02487 0.00083 0.00769 0.01488 0.03700 0.05475 0.06933 0.08627 0.09147 0.09285 0.10275 0.11345 0.11800 0.12299 0.13293 0.14145 0.15543 0.16281 0.16310 0.16733 0.19191 0.19284 0.19764 0.20224 0.20999 0.22796 0.23319 0.24526 0.25061 0.25329 0.25884 0.26217 0.27258 0.27891 0.28859 0.29058 0.30681 0.30734 0.31466 0.32049 0.32864 0.33728 0.34248 0.34818 0.35165 0.36182 0.36476 0.37033 0.37188 0.37229 0.38045 0.39203 0.40266 0.40431 0.40554 0.42343 0.43385 0.43396 0.44378 0.46107 0.46462 0.47301 0.48290 0.50243 0.51162 0.51949 0.52413 0.52678 0.53498 0.54181 0.54834 0.54950 0.57067 0.57498 0.58814 0.61042 0.62320 0.64738 0.65316 0.65685 0.66921 0.67815 0.68724 0.68994 0.69255 0.70638 0.75607 0.75761 0.76841 0.77870 0.78810 0.79011 0.79912 0.80362 0.80932 0.84086 0.85008 0.85354 0.88713 0.89363 0.90806 0.91272 0.92390 0.94342 0.95299 0.97849 0.98814 0.99359 0.99787 1.01810 1.10593 1.12549 1.12906 1.14906 1.16347 1.17833 1.20155 1.20869 1.25013 1.28227 1.29995 1.34809 1.39960 1.42264 1.43926 1.47276 1.62071 1.70016 5.85992 5.86158 5.89303 5.89541 5.89550 5.89838 8.84430 8.87497 22.23643 22.38967 22.40824 22.45672 22.49890 22.56250 22.56648 22.60750 22.65324 22.68226 22.71383 22.72077 22.73407 22.79220 22.80417 31.43428 31.50558 41.51439 41.52867 217.76078 217.79721</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="242">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|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-100.71886 -100.71886 -18.78023 -18.76449 -14.05917 -14.04883 -10.05609 -10.04303 -9.99743 -9.97757 -9.97756 -9.94212 -9.94211 -9.93807 -9.93789 -9.93569 -9.93568 -9.93397 -9.93396 -9.93240 -9.93239 -9.20009 -9.20008 -7.02539 -7.02538 -7.01202 -7.01202 -7.01132 -7.01132 -1.02482 -1.00938 -0.91805 -0.85912 -0.84591 -0.84140 -0.81718 -0.78194 -0.74705 -0.71715 -0.71313 -0.67327 -0.65760 -0.62035 -0.60522 -0.58252 -0.57085 -0.55036 -0.54835 -0.50523 -0.48829 -0.47993 -0.47201 -0.47139 -0.44252 -0.44186 -0.42550 -0.42296 -0.41673 -0.40607 -0.40273 -0.39798 -0.38502 -0.38496 -0.38278 -0.37161 -0.36164 -0.35409 -0.33543 -0.33541 -0.33248 -0.30195 -0.28471 -0.28387 -0.27612 -0.26862 -0.26316 -0.25488 -0.25186 -0.23948 -0.23614 -0.21107 -0.08888 -0.08128 -0.06888 -0.05551 -0.02487 0.00083 0.00769 0.01488 0.03700 0.05475 0.06933 0.08627 0.09147 0.09285 0.10275 0.11345 0.11800 0.12299 0.13293 0.14145 0.15543 0.16281 0.16310 0.16733 0.19191 0.19284 0.19764 0.20224 0.20999 0.22796 0.23319 0.24526 0.25061 0.25329 0.25884 0.26217 0.27258 0.27891 0.28859 0.29058 0.30681 0.30734 0.31466 0.32049 0.32864 0.33728 0.34248 0.34818 0.35165 0.36182 0.36476 0.37033 0.37188 0.37229 0.38045 0.39203 0.40266 0.40431 0.40554 0.42343 0.43385 0.43396 0.44378 0.46107 0.46462 0.47301 0.48290 0.50243 0.51162 0.51949 0.52413 0.52678 0.53498 0.54181 0.54834 0.54950 0.57067 0.57498 0.58814 0.61042 0.62320 0.64738 0.65316 0.65685 0.66921 0.67815 0.68724 0.68994 0.69255 0.70638 0.75607 0.75761 0.76841 0.77870 0.78810 0.79011 0.79912 0.80362 0.80932 0.84086 0.85008 0.85354 0.88713 0.89363 0.90806 0.91272 0.92390 0.94342 0.95299 0.97849 0.98814 0.99359 0.99787 1.01810 1.10593 1.12549 1.12906 1.14906 1.16347 1.17833 1.20155 1.20869 1.25013 1.28227 1.29995 1.34809 1.39960 1.42264 1.43926 1.47276 1.62071 1.70016 5.85992 5.86158 5.89303 5.89541 5.89550 5.89838 8.84430 8.87497 22.23643 22.38967 22.40824 22.45672 22.49890 22.56250 22.56648 22.60750 22.65324 22.68226 22.71383 22.72077 22.73407 22.79220 22.80417 31.43428 31.50558 41.51439 41.52867 217.76078 217.79721</array>
                     <matrix cols="242"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <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>
                     </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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0011 -3.2760 1.0743</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.1020 -126.4654 -141.7200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0052 -0.0048 -9.0131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0062 9.6304 -5.6242 0.0052 -0.0048 -9.0131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0041 -73.9680 18.5565 -0.0501 3.3929 -5.9378 0.0103 8.6152 -57.3536 -0.0264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6589.9007 -2863.9708 -584.2458 1.1088 -0.0239 0.5535 -260.6335 -0.0180 26.9786 -1401.4199 -1176.9913 -607.3954 1.1291 -0.1400 0.2675</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="5.254071"
                                 y3="-0.578701"
                                 z3="0.206263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.254589"
                                 y3="-0.573536"
                                 z3="0.206304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000587"
                                 y3="1.233514"
                                 z3="-2.422208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.002021"
                                 y3="4.216728"
                                 z3="1.23034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000911"
                                 y3="1.837866"
                                 z3="1.102288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.001418"
                                 y3="2.985368"
                                 z3="-0.822198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.00041"
                                 y3="0.789324"
                                 z3="0.072084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.194148"
                                 y3="-0.17811"
                                 z3="0.106586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.194273"
                                 y3="-0.176934"
                                 z3="0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.737292"
                                 y3="-1.525653"
                                 z3="0.068852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.738744"
                                 y3="-1.524925"
                                 z3="0.068855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000906"
                                 y3="1.655899"
                                 z3="-1.248741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.558755"
                                 y3="0.139436"
                                 z3="0.146603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.558569"
                                 y3="0.141946"
                                 z3="0.146626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.000911"
                                 y3="3.134102"
                                 z3="0.603513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.668773"
                                 y3="-2.584412"
                                 z3="0.058603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.671266"
                                 y3="-2.582768"
                                 z3="0.05861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.470013"
                                 y3="-0.939491"
                                 z3="0.145179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.470888"
                                 y3="-0.936084"
                                 z3="0.145198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.051514"
                                 y3="-2.286469"
                                 z3="0.097163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.053714"
                                 y3="-2.283473"
                                 z3="0.09718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.001152"
                                 y3="1.647512"
                                 z3="2.102705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9135"
                                 y3="1.173728"
                                 z3="0.179619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.912308"
                                 y3="1.176581"
                                 z3="0.179659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.001969"
                                 y3="3.790892"
                                 z3="-1.448698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.342528"
                                 y3="-3.628856"
                                 z3="0.023228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.346043"
                                 y3="-3.627529"
                                 z3="0.023234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.79554"
                                 y3="-3.088089"
                                 z3="0.092767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.798523"
                                 y3="-3.084366"
                                 z3="0.092792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 10.508661 0.000000 6.147526 6.147469 0.000000 7.185325 7.185209 4.716002 0.000000 5.851353 5.851319 3.575935 2.382306 0.000000 6.430449 6.430336 2.372557 2.393566 2.240627 0.000000 5.430511 5.430508 2.533534 3.617825 1.469953 2.371149 0.000000 4.080855 6.461618 3.132422 4.690266 2.545465 3.506114 1.536922 0.000000 6.461616 4.080857 3.132399 4.690222 2.545443 3.506066 1.536917 2.388421 0.000000 4.617022 6.068612 3.789606 5.904627 3.594928 4.656693 2.429429 1.423381 2.356143 0.000000 6.068612 4.617021 3.789590 5.904605 3.594918 4.656668 2.429425 2.356142 1.423380 1.476036 0.000000 5.891198 5.891329 1.247170 3.564224 2.358061 1.396219 1.579725 2.573777 2.573845 3.521447 3.521474 0.000000 2.789983 7.846034 3.786822 4.933121 3.215675 3.946882 2.640651 1.401639 3.766552 2.469068 3.694543 3.284698 0.000000 7.846032 2.789982 3.786781 4.933042 3.215645 3.946796 2.640649 3.766553 1.401638 3.694541 2.469062 3.284816 5.117325 0.000000 6.445029 6.443961 3.573125 1.250996 1.388886 1.433448 2.404247 3.555489 3.555046 4.747783 4.747576 2.369796 3.964765 3.963922 0.000000 4.110844 7.210990 4.849106 7.099757 4.840205 5.880335 3.763737 2.453133 3.741028 1.410225 2.630353 4.740377 2.866908 5.031024 5.981647 0.000000 7.210990 4.110843 4.849078 7.099717 4.840191 5.880292 3.763733 3.741027 2.453133 2.630352 1.410225 4.740424 5.031026 2.866901 5.981279 3.340040 0.000000 1.821198 8.732488 4.832219 6.308022 4.545815 5.326489 3.877150 2.400157 4.726367 2.795921 4.249964 4.551238 1.412259 6.124811 5.370186 2.440846 5.398204 0.000000 8.732488 1.821199 4.832170 6.307940 4.545791 5.326401 3.877149 4.726370 2.400161 4.249964 2.795920 4.551351 6.124814 1.412260 5.369344 5.398203 2.440840 6.940902 0.000000 2.789199 8.481591 5.295816 7.271525 5.227484 6.159592 4.332478 2.809818 4.740984 2.436240 3.866110 5.163326 2.475938 6.113319 6.240606 1.415001 4.732223 1.411311 6.660898 0.000000 8.481594 2.789201 5.295779 7.271464 5.227468 6.159528 4.332481 4.740989 2.809825 3.866112 2.436244 5.163416 6.113326 2.475939 6.239971 4.732224 1.415001 6.660902 1.411311 6.105229 0.000000 6.012127 6.012670 4.543813 2.713281 1.018366 3.216352 2.204521 2.956455 2.956701 3.840239 3.840357 3.351457 3.555554 3.556001 2.111286 4.986832 4.987040 4.749473 4.749933 5.366853 5.367214 0.000000 2.924036 8.352923 3.906167 4.340573 3.126591 3.572940 2.940310 2.188372 4.324745 3.469122 4.542453 3.279620 1.093935 5.568590 3.536372 3.960758 5.928405 2.185540 6.724054 3.463930 6.896860 3.522003 0.000000 8.352931 2.924021 3.906137 4.340476 3.126562 3.572845 2.940317 4.324755 2.188374 4.542458 3.469119 3.279769 5.568599 1.093934 3.535306 5.928409 3.960750 6.724059 2.185533 6.896861 3.463925 3.522517 5.825808 0.000000 7.029709 7.029841 2.736404 2.712670 3.212763 1.020476 3.364846 4.426418 4.426465 5.577572 5.577592 2.144337 4.734477 4.734577 2.154749 6.759786 6.759825 6.078182 6.078284 6.973072 6.973153 4.148077 4.240045 4.240186 0.000000 4.963578 7.272582 5.605676 8.050296 5.731435 6.801564 4.617790 3.454940 4.284632 2.189030 2.959781 5.598794 3.961623 5.427037 6.919123 1.094783 3.190378 3.431290 5.516781 2.174419 4.598094 5.827827 5.055415 6.420305 7.682208 0.000000 7.272575 4.963580 5.605653 8.050264 5.731421 6.801531 4.617783 4.284625 3.454938 2.959772 2.189027 5.598822 5.427034 3.961615 6.918863 3.190370 1.094783 5.516776 3.431286 4.598088 2.174419 5.827966 6.420298 5.055406 7.682233 2.688571 0.000000 2.904690 9.393652 6.277182 8.309345 6.299474 7.219377 5.425659 3.903256 5.776958 3.434335 4.796226 6.221279 3.456798 7.128164 7.305870 2.185862 5.490217 2.173750 7.578578 1.093704 6.896355 6.392429 4.353001 7.949225 8.005478 2.512873 5.170271 0.000000 9.393652 2.904700 6.277145 8.309280 6.299457 7.219310 5.425661 5.776961 3.903264 4.796226 3.434338 6.221373 7.128169 3.456802 7.305196 5.490214 2.185862 7.578579 2.173754 6.896352 1.093704 6.392805 7.949224 4.352999 8.005567 5.170273 2.512872 7.594064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3977764 0.1716937 0.1310487</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= 225 225 225 225 225 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 11325 NPrTT= 57754 LenC2= 9769 LenP2D= 31770.</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= 242 RedAO= T EigKep= 2.72D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 224 224 225 225 225 MxSgAt= 29 MxSgA2= 29.</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">-1754.86053499243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.67326298304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.187272009390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.13487443945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.461611456410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.19226714998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057392710532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.25728626443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065019114447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.26894429640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011658031968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27029187150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001347575104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27035687947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065007968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27037239801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015518543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031586381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056534202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031807316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002209347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031602891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002044246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031881910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002790187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031888398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031888642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031888658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031888668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27031888658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000101</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">-1755.27031889</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">1.749825532441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.756549042397e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.439650409089e+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">IVT=      197204 IEndB=      197204 NGot=   402653184 MDV=   402531427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531427 LenY=   402472422</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">Fock matrices will be formed incrementally for  20 cycles.</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">-4.15260869e-04 -1.28885905e+00 4.22657105e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046161838 0.008809569 0.000517849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046153246 0.008854134 0.000517808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012988 -0.028755322 -0.071476339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030497 0.060078177 0.036689068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007149 0.008052494 -0.027121748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000478 -0.017638235 0.012803817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018208 0.003858094 0.009210887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013079812 -0.010399515 -0.001704857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013069974 -0.010407518 -0.001720253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010934241 0.013232292 -0.000747484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010947563 0.013226376 -0.000745747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027152 0.042045629 0.066514027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003675376 0.003810531 -0.000132859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003666911 0.003814582 -0.000133288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015998 -0.058090211 -0.028929911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004600655 -0.009189664 0.000146383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004612770 -0.009184697 0.000147204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024077312 0.002388252 -0.000080542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024079462 0.002367211 -0.000078695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002094472 -0.013416910 -0.000057552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002082108 -0.013420798 -0.000057805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000907 0.002327649 0.007190357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462166 0.002217770 0.000023846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001460943 0.002216891 0.000023283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004208 0.001857528 -0.001224266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000396852 -0.004017482 0.000103323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393198 -0.004018444 0.000103197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002207790 -0.000310179 0.000110329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002207925 -0.000308204 0.000109966</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071476339</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018621450</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28928487194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932217080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037298858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932156242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000608377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932246697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000904553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932252782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932255369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932255521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932255526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932255526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1755.28932256</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.748814859911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.711263610409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.417525582680e+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">IVT=      197204 IEndB=      197204 NGot=   402653184 MDV=   402531427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531427 LenY=   402472422</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">Fock matrices will be formed incrementally for  20 cycles.</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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-100.717166 -100.717164 -18.779759 -18.768266 -14.071423 -14.059817 -10.062452 -10.046977 -10.005997 -9.987495 -9.987487 -9.949877 -9.949865 -9.946713 -9.946549 -9.943476 -9.943469 -9.942016 -9.942008 -9.940688 -9.940680 -9.196165 -9.196158 -7.021982 -7.021980 -7.008201 -7.008200 -7.007768 -7.007767 -1.009374 -0.984402 -0.922287 -0.862568 -0.839007 -0.827422 -0.804850 -0.772890 -0.747536 -0.718413 -0.712735 -0.677825 -0.662742 -0.623663 -0.613279 -0.591249 -0.570564 -0.554519 -0.552758 -0.509157 -0.490187 -0.482054 -0.469344 -0.469333 -0.444357 -0.441552 -0.426615 -0.422693 -0.418282 -0.402889 -0.400454 -0.398101 -0.384857 -0.378341 -0.376775 -0.363038 -0.358865 -0.356945 -0.338446 -0.336748 -0.327129 -0.297015 -0.283070 -0.282525 -0.272160 -0.270301 -0.264471 -0.258372 -0.252396 -0.246606 -0.236302 -0.217461 -0.095758 -0.086671 -0.080978 -0.062402 -0.032702 -0.031664 -0.025415 -0.008082 0.030575 0.048825 0.062222 0.083184 0.084714 0.084928 0.101684 0.104578 0.113692 0.117430 0.125021 0.137636 0.141707 0.152928 0.155141 0.163882 0.181919 0.184943 0.188269 0.197727 0.203740 0.222101 0.227650 0.241430 0.245827 0.251239 0.253706 0.257260 0.266635 0.279567 0.286197 0.287935 0.305278 0.305932 0.307954 0.315190 0.318381 0.333976 0.339461 0.344836 0.348188 0.357332 0.360675 0.364401 0.365084 0.369174 0.378576 0.384564 0.391833 0.395660 0.397290 0.410669 0.425919 0.429999 0.439419 0.453516 0.458372 0.466278 0.481927 0.482371 0.490509 0.496885 0.513363 0.517402 0.528063 0.530424 0.537335 0.547353 0.561417 0.564982 0.575963 0.603691 0.605475 0.626583 0.642597 0.649586 0.663295 0.673366 0.674988 0.686825 0.688528 0.704875 0.746262 0.756903 0.758475 0.770486 0.777538 0.781337 0.786181 0.803335 0.806429 0.825826 0.846256 0.850447 0.876919 0.882045 0.892089 0.902404 0.919753 0.932891 0.946262 0.970336 0.976596 0.981118 0.989444 1.007804 1.090635 1.120480 1.122865 1.138956 1.155490 1.160018 1.200000 1.214972 1.242566 1.277765 1.290189 1.342691 1.391649 1.416796 1.421103 1.475671 1.624687 1.701874 5.861866 5.863081 5.893872 5.895435 5.896037 5.898530 8.795131 8.824639 22.228033 22.377264 22.401722 22.442353 22.492291 22.549784 22.553670 22.599125 22.647670 22.665652 22.698641 22.704374 22.718167 22.774071 22.788779 31.426358 31.502554 41.511604 41.527208 217.697544 217.731857</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2969S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:28:20.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.002489 0.002487 -0.129085 -0.180717 -0.414090 -0.435946 -0.234807 0.409314 0.409352 0.173546 0.173538 0.149805 -0.413102 -0.413098 0.184515 -0.385249 -0.385239 -0.168681 -0.168674 -0.218915 -0.218915 0.321947 0.283721 0.283720 0.348216 0.253186 0.253184 0.258750 0.258749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74384 1.22401 0.97472 1.01010 1.08993 0.92724 1.78246 1.80259 1.80240 0.22885 0.22721 0.22784 0.66544 0.92250 0.91344 0.57430 0.94958 0.97643 0.74384 1.22401 0.97472 1.01010 1.08993 0.92724 1.78246 1.80258 1.80240 0.22885 0.22721 0.22784 0.66555 0.92240 0.91344 0.57445 0.94943 0.97643 1.13255 0.85911 0.98175 0.84135 1.01703 1.28101 1.07340 0.35361 0.41084 0.21771 1.13253 0.85917 0.97843 0.84116 1.05901 1.09027 1.22936 0.38081 0.26343 0.38139 1.15909 0.83116 0.81331 0.75353 1.21082 0.93806 0.98042 0.47374 0.07198 0.17400 1.15917 0.83109 0.83134 0.71047 1.15363 0.98982 0.97918 0.47492 0.12432 0.14654 1.17433 0.81366 0.72157 0.67447 0.89801 0.87034 0.81390 0.30113 -0.07797 0.03528 1.17435 0.81367 0.75173 0.43194 0.90840 0.89789 0.79149 -0.09626 -0.27387 0.22592 1.17435 0.81366 0.75173 0.43194 0.90835 0.89795 0.79149 -0.09623 -0.27410 0.22590 1.17433 0.81372 0.75311 0.46457 0.91165 0.92438 0.78061 -0.07638 -0.14451 0.21354 1.17433 0.81372 0.75311 0.46456 0.91167 0.92436 0.78062 -0.07641 -0.14446 0.21355 1.17455 0.81405 0.78669 0.26296 0.73582 0.84725 0.89316 0.15101 0.08120 0.09910 1.17432 0.81395 0.74768 0.57307 0.91457 0.94603 0.77468 0.03450 0.20509 0.21522 1.17432 0.81395 0.74768 0.57307 0.91452 0.94607 0.77469 0.03435 0.20524 0.21522 1.17447 0.81435 0.79135 0.11894 0.78032 0.87984 0.83955 0.14949 0.10097 0.17146 1.17435 0.81402 0.75036 0.55827 0.91085 0.94608 0.76326 0.05704 0.16760 0.23830 1.17435 0.81402 0.75036 0.55826 0.91084 0.94609 0.76326 0.05690 0.16774 0.23830 1.17450 0.81396 0.75020 0.65048 0.75984 0.94572 0.82576 -0.03983 -0.01499 0.25065 1.17450 0.81396 0.75020 0.65049 0.75992 0.94564 0.82576 -0.03982 -0.01500 0.25065 1.17439 0.81407 0.75407 0.53090 0.93102 0.91538 0.76548 0.06797 0.03635 0.22607 1.17439 0.81407 0.75407 0.53090 0.93108 0.91533 0.76548 0.06820 0.03614 0.22607 0.48502 0.18599 0.50986 0.20773 0.50986 0.20774 0.48079 0.16341 0.51426 0.23542 0.51426 0.23542 0.51069 0.22926 0.51069 0.22926</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.042877 -0.042879 -0.168361 -0.215572 -0.406109 -0.400471 -0.224702 0.374739 0.374954 0.184982 0.184970 0.154211 -0.399107 -0.399112 0.179246 -0.380113 -0.380108 -0.116290 -0.116304 -0.215712 -0.215729 0.328988 0.282416 0.282397 0.355805 0.250320 0.250319 0.260049 0.260049</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">-5.65010364e-04 -1.33283464e+00 4.63370559e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0014 -3.3877 1.1778</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5866</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.3361 -126.7512 -142.2534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0084 -0.0037 -8.4540</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.5558 11.0290 -4.4732 0.0084 -0.0037 -8.4540</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0075 -88.5291 14.9294 -0.0437 2.7616 -9.3794 0.0117 12.1549 -62.2150 -0.0260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6970.1984 -2949.4392 -585.5012 1.3391 0.0246 0.7286 -266.9199 0.0354 20.8186 -1442.3899 -1229.1796 -603.6089 4.7294 -0.1314 0.3326</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1755.2893226</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.323E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.081E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.8741097,8.199806,-3.3256962,0.0062466,-0.0027671,-6.2853206</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H8Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000565 -1.3328346 0.4633706</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="5.25407058"
                        y3="-0.57870079"
                        z3="0.20626279">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005439 0.000010122 -0.000004110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005315 0.000010331 -0.000004185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019079 0.000012359 0.000039532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000075460 0.000016439 0.000017695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000049887 -0.000035238 -0.000104304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000048632 -0.000023270 0.000080497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006242 0.000037615 0.000144119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000347 0.000019299 0.000013950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000904 0.000015452 -0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023494 0.000014940 -0.000005329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021234 0.000013711 -0.000003798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000037688 0.000014195 -0.000163481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000101275 -0.000053989 0.000005734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000103804 -0.000055932 0.000005530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000205363 0.000015419 -0.000039211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008869 -0.000014867 -0.000007767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009297 -0.000015332 -0.000006464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000160982 0.000028298 0.000009713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000160687 0.000029566 0.000010323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000071774 -0.000009956 0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000072196 -0.000010446 0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007585 -0.000008438 0.000014926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022766 0.000015970 -0.000001384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000024019 0.000016097 -0.000001366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008896 -0.000003399 -0.000015258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009032 -0.000008070 0.000005239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009416 -0.000008261 0.000005240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009560 -0.000011407 0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009642 -0.000011211 0.000001518</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.25458891"
                        y3="-0.57353571"
                        z3="0.20630437"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00058706"
                        y3="1.23351408"
                        z3="-2.42220803"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00202087"
                        y3="4.21672823"
                        z3="1.23033966"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00091148"
                        y3="1.83786597"
                        z3="1.10228805"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00141787"
                        y3="2.98536818"
                        z3="-0.82219792"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00040977"
                        y3="0.78932408"
                        z3="0.07208351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19414786"
                        y3="-0.17810989"
                        z3="0.10658595"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.19427321"
                        y3="-0.17693396"
                        z3="0.10659994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73729197"
                        y3="-1.52565306"
                        z3="0.06885186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7387442"
                        y3="-1.52492466"
                        z3="0.06885472"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00090565"
                        y3="1.65589891"
                        z3="-1.24874146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55875547"
                        y3="0.13943618"
                        z3="0.14660312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.55856884"
                        y3="0.14194626"
                        z3="0.14662642"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00091112"
                        y3="3.13410226"
                        z3="0.6035131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.66877318"
                        y3="-2.58441236"
                        z3="0.05860277"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.67126643"
                        y3="-2.58276777"
                        z3="0.05860993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.47001304"
                        y3="-0.93949052"
                        z3="0.14517858"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.47088788"
                        y3="-0.9360841"
                        z3="0.14519775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.05151367"
                        y3="-2.28646897"
                        z3="0.09716298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.05371442"
                        y3="-2.28347342"
                        z3="0.09717993"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.00115157"
                        y3="1.64751168"
                        z3="2.10270515"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.91350006"
                        y3="1.17372772"
                        z3="0.17961927"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91230764"
                        y3="1.17658108"
                        z3="0.17965862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.00196872"
                        y3="3.79089215"
                        z3="-1.44869821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.34252815"
                        y3="-3.62885568"
                        z3="0.02322814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34604272"
                        y3="-3.62752949"
                        z3="0.02323433"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.79553952"
                        y3="-3.08808921"
                        z3="0.09276709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.79852336"
                        y3="-3.0843662"
                        z3="0.09279157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259235</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H8Cl2N2O2)]</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="5.25407"
                        y3="-0.5787"
                        z3="0.20626"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.25459"
                        y3="-0.57354"
                        z3="0.2063"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00059"
                        y3="1.23351"
                        z3="-2.42221"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00202"
                        y3="4.21673"
                        z3="1.23034"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00091"
                        y3="1.83787"
                        z3="1.10229"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00142"
                        y3="2.98537"
                        z3="-0.8222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00041"
                        y3="0.78932"
                        z3="0.07208"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19415"
                        y3="-0.17811"
                        z3="0.10659"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.19427"
                        y3="-0.17693"
                        z3="0.1066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73729"
                        y3="-1.52565"
                        z3="0.06885"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.73874"
                        y3="-1.52493"
                        z3="0.06886"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00091"
                        y3="1.6559"
                        z3="-1.24874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55876"
                        y3="0.13944"
                        z3="0.1466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.55857"
                        y3="0.14195"
                        z3="0.14663"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00091"
                        y3="3.1341"
                        z3="0.60351"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.66877"
                        y3="-2.58441"
                        z3="0.0586"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.67127"
                        y3="-2.58277"
                        z3="0.05861"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.47001"
                        y3="-0.93949"
                        z3="0.14518"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.47089"
                        y3="-0.93608"
                        z3="0.1452"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.05151"
                        y3="-2.28647"
                        z3="0.09716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.05371"
                        y3="-2.28347"
                        z3="0.09718"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.00115"
                        y3="1.64751"
                        z3="2.1027"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9135"
                        y3="1.17373"
                        z3="0.17962"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91231"
                        y3="1.17658"
                        z3="0.17966"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.00197"
                        y3="3.79089"
                        z3="-1.4487"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.34253"
                        y3="-3.62886"
                        z3="0.02323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34604"
                        y3="-3.62753"
                        z3="0.02323"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.79554"
                        y3="-3.08809"
                        z3="0.09277"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.79852"
                        y3="-3.08437"
                        z3="0.09279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <formula concise="C15H8Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</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/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/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-13256.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=000259235-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259235</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000205 0.000051 0.002878 0.000864</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.224028e-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">1789.6338560839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="5.254071"
                                 y3="-0.578701"
                                 z3="0.206263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.254589"
                                 y3="-0.573536"
                                 z3="0.206304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000587"
                                 y3="1.233514"
                                 z3="-2.422208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.002021"
                                 y3="4.216728"
                                 z3="1.23034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000911"
                                 y3="1.837866"
                                 z3="1.102288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.001418"
                                 y3="2.985368"
                                 z3="-0.822198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.00041"
                                 y3="0.789324"
                                 z3="0.072084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.194148"
                                 y3="-0.17811"
                                 z3="0.106586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.194273"
                                 y3="-0.176934"
                                 z3="0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.737292"
                                 y3="-1.525653"
                                 z3="0.068852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.738744"
                                 y3="-1.524925"
                                 z3="0.068855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000906"
                                 y3="1.655899"
                                 z3="-1.248741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.558755"
                                 y3="0.139436"
                                 z3="0.146603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.558569"
                                 y3="0.141946"
                                 z3="0.146626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.000911"
                                 y3="3.134102"
                                 z3="0.603513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.668773"
                                 y3="-2.584412"
                                 z3="0.058603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.671266"
                                 y3="-2.582768"
                                 z3="0.05861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.470013"
                                 y3="-0.939491"
                                 z3="0.145179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.470888"
                                 y3="-0.936084"
                                 z3="0.145198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.051514"
                                 y3="-2.286469"
                                 z3="0.097163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.053714"
                                 y3="-2.283473"
                                 z3="0.09718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.001152"
                                 y3="1.647512"
                                 z3="2.102705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9135"
                                 y3="1.173728"
                                 z3="0.179619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.912308"
                                 y3="1.176581"
                                 z3="0.179659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.001969"
                                 y3="3.790892"
                                 z3="-1.448698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.342528"
                                 y3="-3.628856"
                                 z3="0.023228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.346043"
                                 y3="-3.627529"
                                 z3="0.023234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.79554"
                                 y3="-3.088089"
                                 z3="0.092767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.798523"
                                 y3="-3.084366"
                                 z3="0.092792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 10.508661 0.000000 6.147526 6.147469 0.000000 7.185325 7.185209 4.716002 0.000000 5.851354 5.851318 3.575935 2.382306 0.000000 6.430450 6.430336 2.372557 2.393566 2.240627 0.000000 5.430511 5.430508 2.533535 3.617825 1.469953 2.371150 0.000000 4.080856 6.461619 3.132422 4.690266 2.545466 3.506114 1.536922 0.000000 6.461617 4.080858 3.132399 4.690221 2.545443 3.506066 1.536917 2.388421 0.000000 4.617022 6.068613 3.789606 5.904627 3.594928 4.656693 2.429429 1.423381 2.356143 0.000000 6.068612 4.617022 3.789590 5.904605 3.594918 4.656668 2.429425 2.356142 1.423380 1.476036 0.000000 5.891198 5.891330 1.247170 3.564223 2.358061 1.396219 1.579725 2.573777 2.573845 3.521447 3.521475 0.000000 2.789984 7.846033 3.786822 4.933121 3.215675 3.946882 2.640651 1.401638 3.766551 2.469067 3.694542 3.284697 0.000000 7.846033 2.789982 3.786781 4.933042 3.215645 3.946796 2.640649 3.766553 1.401638 3.694541 2.469063 3.284816 5.117325 0.000000 6.445029 6.443961 3.573125 1.250997 1.388886 1.433448 2.404246 3.555489 3.555045 4.747782 4.747576 2.369795 3.964764 3.963922 0.000000 4.110844 7.210990 4.849106 7.099756 4.840205 5.880334 3.763736 2.453133 3.741027 1.410224 2.630353 4.740376 2.866908 5.031023 5.981646 0.000000 7.210990 4.110843 4.849078 7.099717 4.840191 5.880292 3.763733 3.741026 2.453133 2.630351 1.410225 4.740424 5.031025 2.866901 5.981279 3.340039 0.000000 1.821198 8.732488 4.832219 6.308022 4.545815 5.326489 3.877150 2.400157 4.726367 2.795921 4.249964 4.551238 1.412259 6.124811 5.370186 2.440845 5.398204 0.000000 8.732489 1.821199 4.832170 6.307940 4.545790 5.326401 3.877149 4.726370 2.400161 4.249965 2.795921 4.551351 6.124813 1.412259 5.369344 5.398203 2.440841 6.940902 0.000000 2.789199 8.481592 5.295816 7.271525 5.227484 6.159592 4.332478 2.809818 4.740985 2.436240 3.866110 5.163326 2.475938 6.113320 6.240606 1.415002 4.732223 1.411310 6.660899 0.000000 8.481594 2.789201 5.295778 7.271463 5.227467 6.159527 4.332480 4.740989 2.809825 3.866112 2.436244 5.163415 6.113325 2.475938 6.239970 4.732223 1.415001 6.660901 1.411310 6.105229 0.000000 6.012127 6.012670 4.543813 2.713281 1.018366 3.216351 2.204520 2.956455 2.956701 3.840239 3.840358 3.351457 3.555554 3.556001 2.111286 4.986832 4.987041 4.749473 4.749933 5.366853 5.367213 0.000000 2.924037 8.352923 3.906167 4.340573 3.126591 3.572940 2.940310 2.188372 4.324745 3.469122 4.542453 3.279620 1.093935 5.568591 3.536372 3.960758 5.928405 2.185541 6.724054 3.463930 6.896860 3.522003 0.000000 8.352932 2.924021 3.906138 4.340477 3.126562 3.572846 2.940317 4.324755 2.188375 4.542458 3.469120 3.279770 5.568599 1.093934 3.535306 5.928408 3.960750 6.724059 2.185533 6.896861 3.463924 3.522518 5.825809 0.000000 7.029709 7.029841 2.736404 2.712670 3.212762 1.020476 3.364846 4.426418 4.426465 5.577572 5.577592 2.144337 4.734477 4.734577 2.154749 6.759785 6.759825 6.078182 6.078284 6.973072 6.973152 4.148077 4.240044 4.240186 0.000000 4.963579 7.272582 5.605676 8.050296 5.731436 6.801565 4.617790 3.454940 4.284633 2.189031 2.959781 5.598794 3.961623 5.427037 6.919123 1.094783 3.190377 3.431290 5.516781 2.174420 4.598094 5.827828 5.055415 6.420306 7.682208 0.000000 7.272576 4.963579 5.605652 8.050264 5.731421 6.801530 4.617782 4.284625 3.454937 2.959772 2.189026 5.598822 5.427034 3.961614 6.918863 3.190370 1.094782 5.516776 3.431285 4.598088 2.174418 5.827966 6.420298 5.055406 7.682232 2.688571 0.000000 2.904690 9.393652 6.277182 8.309345 6.299474 7.219377 5.425659 3.903256 5.776958 3.434335 4.796226 6.221279 3.456798 7.128164 7.305870 2.185863 5.490217 2.173750 7.578578 1.093704 6.896355 6.392429 4.353001 7.949225 8.005478 2.512873 5.170271 0.000000 9.393652 2.904700 6.277145 8.309279 6.299456 7.219309 5.425661 5.776961 3.903264 4.796225 3.434338 6.221373 7.128168 3.456801 7.305195 5.490214 2.185862 7.578578 2.173754 6.896352 1.093704 6.392805 7.949224 4.352998 8.005567 5.170272 2.512871 7.594064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H8Cl2N2O2</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="-5.25437"
                                 y3="-0.558596"
                                 z3="-0.1774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.254292"
                                 y3="-0.558796"
                                 z3="-0.177384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000025"
                                 y3="1.249726"
                                 z3="2.451933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.000134"
                                 y3="4.234622"
                                 z3="-1.199241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000028"
                                 y3="1.855701"
                                 z3="-1.072285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.000097"
                                 y3="3.002317"
                                 z3="0.852729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000012"
                                 y3="0.806685"
                                 z3="-0.042564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.194243"
                                 y3="-0.160124"
                                 z3="-0.077517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.194178"
                                 y3="-0.160167"
                                 z3="-0.077519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.738075"
                                 y3="-1.507917"
                                 z3="-0.040402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.737961"
                                 y3="-1.507942"
                                 z3="-0.040397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000072"
                                 y3="1.672652"
                                 z3="1.27866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.558688"
                                 y3="0.158138"
                                 z3="-0.117395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.558637"
                                 y3="0.158035"
                                 z3="-0.117391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.000687"
                                 y3="3.151707"
                                 z3="-0.572913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.670097"
                                 y3="-2.566205"
                                 z3="-0.030645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.669942"
                                 y3="-2.566266"
                                 z3="-0.030634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.470496"
                                 y3="-0.920325"
                                 z3="-0.116473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.470405"
                                 y3="-0.920461"
                                 z3="-0.116454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.052685"
                                 y3="-2.267538"
                                 z3="-0.069075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.052543"
                                 y3="-2.267659"
                                 z3="-0.069059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.000304"
                                 y3="1.665808"
                                 z3="-2.072789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.912904"
                                 y3="1.192626"
                                 z3="-0.149937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.912904"
                                 y3="1.192504"
                                 z3="-0.149945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.000046"
                                 y3="3.807553"
                                 z3="1.4796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.344385"
                                 y3="-3.610831"
                                 z3="0.004251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.344186"
                                 y3="-3.610877"
                                 z3="0.004259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.797121"
                                 y3="-3.06878"
                                 z3="-0.065052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.796943"
                                 y3="-3.068934"
                                 z3="-0.065036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H8Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H8Cl2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6,18-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,13,14,18,19,10,11,8,9,12,15,7,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:29ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s3s6s7;s8;s9;s4s5s6;s10;s11;s1s13;s2s14;s16s18;s17s19;s5;s13;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3977764 0.1716937 0.1310487</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= 11325 NPrTT= 57754 LenC2= 9769 LenP2D= 31770.</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= 242 RedAO= T EigKep= 2.72D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 225 225 225 225 225 MxSgAt= 29 MxSgA2= 29.</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">-1754.89164609754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.58722365499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.304422442543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.14429339496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.557069739963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.23025722209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085963827138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.27567577223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045418550139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28799775703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012321984799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28934915408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001351397045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28939695312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047799046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28942133207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024378945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28931701324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104318824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932071785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003704606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28931754169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003176158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932249325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004951561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932264771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932265237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932265262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932265268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28932265272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1755.28932265</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">1.748814858170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.711263626102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.417525589196e+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">IVT=      197596 IEndB=      197596 NGot=   402653184 MDV=   402531035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531035 LenY=   402472030</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">Fock matrices will be formed incrementally for  20 cycles.</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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652648 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.45D-14 1.11D-09 XBig12= 7.45D+02 1.96D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.45D-14 1.11D-09 XBig12= 1.23D+02 2.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.45D-14 1.11D-09 XBig12= 9.82D-01 2.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.45D-14 1.11D-09 XBig12= 1.36D-03 4.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.45D-14 1.11D-09 XBig12= 6.92D-07 8.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.45D-14 1.11D-09 XBig12= 9.73D-11 1.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.45D-14 1.11D-09 XBig12= 1.16D-14 1.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 461 with 90 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 208.70 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">304.690 0.000 216.870 0.001 -7.945 104.542</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">553.019 -0.005 447.722 0.007 -35.441 194.663</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">PT3519.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:43:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.71717 -100.71716 -18.77976 -18.76827 -14.07142 -14.05982 -10.06245 -10.04698 -10.00600 -9.98749 -9.98749 -9.94988 -9.94987 -9.94671 -9.94655 -9.94348 -9.94347 -9.94202 -9.94201 -9.94069 -9.94068 -9.19617 -9.19616 -7.02198 -7.02198 -7.00820 -7.00820 -7.00777 -7.00777 -1.00937 -0.98440 -0.92229 -0.86257 -0.83901 -0.82742 -0.80485 -0.77289 -0.74754 -0.71841 -0.71274 -0.67782 -0.66274 -0.62366 -0.61328 -0.59125 -0.57056 -0.55452 -0.55276 -0.50916 -0.49019 -0.48205 -0.46934 -0.46933 -0.44436 -0.44155 -0.42661 -0.42269 -0.41828 -0.40289 -0.40045 -0.39810 -0.38486 -0.37834 -0.37678 -0.36304 -0.35886 -0.35695 -0.33845 -0.33675 -0.32713 -0.29702 -0.28307 -0.28253 -0.27216 -0.27030 -0.26447 -0.25837 -0.25240 -0.24661 -0.23630 -0.21746</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.09576 -0.08667 -0.08098 -0.06240 -0.03270 -0.03166 -0.02542 -0.00808 0.03057 0.04882 0.06222 0.08318 0.08471 0.08493 0.10168 0.10458 0.11369 0.11743 0.12502 0.13764 0.14171 0.15293 0.15514 0.16388 0.18192 0.18494 0.18827 0.19773 0.20374 0.22210 0.22765 0.24143 0.24583 0.25124 0.25371 0.25726 0.26663 0.27957 0.28620 0.28793 0.30528 0.30593 0.30795 0.31519 0.31838 0.33398 0.33946 0.34484 0.34819 0.35733 0.36067 0.36440 0.36508 0.36917 0.37858 0.38456 0.39183 0.39566 0.39729 0.41067 0.42592 0.43000 0.43942 0.45352 0.45837 0.46628 0.48193 0.48237 0.49051 0.49689 0.51336 0.51740 0.52806 0.53042 0.53734 0.54735 0.56142 0.56498 0.57596 0.60369 0.60548 0.62658 0.64260 0.64959 0.66329 0.67337 0.67499 0.68683 0.68853 0.70487 0.74626 0.75690 0.75847 0.77049 0.77754 0.78134 0.78618 0.80333 0.80643 0.82583 0.84626 0.85045 0.87692 0.88205 0.89209 0.90240 0.91975 0.93289 0.94626 0.97034 0.97660 0.98112 0.98944 1.00780 1.09064 1.12048 1.12287 1.13896 1.15549 1.16002 1.20000 1.21497 1.24257 1.27776 1.29019 1.34269 1.39165 1.41680 1.42110 1.47567 1.62469 1.70187 5.86187 5.86308 5.89387 5.89543 5.89604 5.89853 8.79513 8.82464 22.22803 22.37726 22.40172 22.44235 22.49229 22.54978 22.55367 22.59912 22.64767 22.66565 22.69864 22.70437 22.71817 22.77407 22.78878 31.42636 31.50255 41.51160 41.52721 217.69754 217.73186</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.042877 -0.042879 -0.168361 -0.215572 -0.406107 -0.400471 -0.224703 0.374738 0.374955 0.184982 0.184969 0.154212 -0.399106 -0.399112 0.179245 -0.380114 -0.380110 -0.116289 -0.116303 -0.215712 -0.215729 0.328988 0.282416 0.282397 0.355806 0.250320 0.250319 0.260049 0.260049</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.042877 -0.042879 -0.168361 -0.215572 -0.077119 -0.044665 -0.224703 0.374738 0.374955 0.184982 0.184969 0.154212 -0.116690 -0.116714 0.179245 -0.129793 -0.129790 -0.116289 -0.116303 0.044337 0.044320</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">-1.10500342e-04 -1.33261589e+00 -4.63985136e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04689617e+02 1.81937199e-04 2.16869592e+02 6.68950331e-04 -7.94487179e+00 1.04541762e+02</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">-6.9325 -4.1802 -2.8018 -0.0030 -0.0025 -0.0025 37.5155 44.2853 66.5000</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">37.5073 44.2829 66.4991 77.0893 103.2452 105.4556 150.1841 181.1203 214.7797 219.7000 232.8703 261.9802 292.1930 293.3723 360.1331 366.4745 390.9110 415.1902 434.3543 461.1642 508.5827 513.9361 540.3422 546.4246 566.3466 597.9541 602.2346 631.8946 650.8674 667.2257 693.7955 710.7515 718.0106 733.7109 757.7636 784.7881 789.5303 825.7808 853.3105 897.4221 899.5010 941.5407 956.3423 959.1872 959.7419 980.3017 997.2231 1061.9497 1063.4263 1083.7383 1125.5943 1131.2241 1174.2874 1176.9824 1202.4531 1234.9830 1260.7455 1295.0991 1306.7185 1314.5527 1362.0248 1367.6518 1373.0004 1412.9587 1425.2261 1444.8996 1481.6417 1588.4985 1588.6111 1608.4294 1611.6385 1689.7007 1725.1652 3144.4522 3146.9543 3160.4075 3160.7865 3173.8603 3174.3907 3585.2681 3604.6047</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">11.5506 12.7251 6.8330 9.1162 14.7765 5.6325 7.6426 6.4608 7.6106 7.4666 13.0850 8.5299 7.1358 7.5746 6.7699 4.7703 13.2944 7.1277 3.1668 2.4481 1.4267 5.6546 4.1857 7.6977 3.5911 4.2092 11.1894 4.8324 1.7899 3.1480 6.1582 9.7871 5.6055 7.1366 4.9248 2.5366 6.1145 1.3223 1.9749 1.5319 1.4485 7.2798 3.5215 1.4198 1.6181 3.3376 7.0878 2.2082 1.8268 4.4807 1.7999 1.7024 2.4997 5.6056 3.1795 1.6605 1.3030 2.1202 3.6834 2.1688 1.7174 10.9631 3.6042 3.8053 4.7285 2.4739 4.4636 8.1805 8.4818 7.8734 7.3732 8.7448 9.7813 1.0899 1.0898 1.0934 1.0935 1.0961 1.0963 1.0802 1.0804</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0096 0.0147 0.0178 0.0319 0.0928 0.0369 0.1016 0.1249 0.2068 0.2123 0.4181 0.3449 0.3589 0.3841 0.5173 0.3775 1.1969 0.7239 0.3520 0.3068 0.2174 0.8800 0.7200 1.3542 0.6786 0.8867 2.3911 1.1369 0.4468 0.8257 1.7465 2.9130 1.7027 2.2636 1.6661 0.9205 2.2457 0.5313 0.8473 0.7269 0.6905 3.8023 1.8976 0.7696 0.8782 1.8897 4.1529 1.4672 1.2172 3.1006 1.3436 1.2835 2.0309 4.5752 2.7086 1.4921 1.2203 2.0952 3.7057 2.2082 1.8771 12.0819 4.0031 4.4760 5.6590 3.0431 5.7733 12.1620 12.6117 12.0009 11.2834 14.7102 17.1518 6.3495 6.3589 6.4344 6.4368 6.5055 6.5088 8.1810 8.2710</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.3909 0.0036 0.5124 0.3794 0.2680 0.0278 1.7740 0.0156 0.2616 0.2955 0.3518 3.5361 0.0283 1.8651 4.8464 0.1917 28.8351 11.9485 23.6497 15.3185 66.3412 1.7055 5.2788 1.0026 1.0197 2.4301 8.8435 8.2316 61.7696 82.1857 18.8878 84.1543 5.6743 1.3963 13.6027 0.0000 9.1451 83.0857 0.2043 11.9232 0.4248 30.2703 4.7268 0.1257 1.8342 35.8394 8.4667 0.9715 54.5215 17.8227 3.9443 1.0969 45.8335 104.7093 43.9888 1.8611 19.1890 5.9737 232.6756 46.5274 6.0288 5.4329 1.5532 70.4846 6.9374 109.8083 4.4809 2.2545 18.6096 16.3753 2.1847 566.6703 408.4437 2.9316 8.9529 0.2336 0.1954 2.0913 6.1617 91.9285 48.8467</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.01 0.01 0.31 0.01 0.01 0.31 0.00 0.04 -0.06 0.00 -0.02 -0.11 0.00 -0.02 -0.07 0.00 0.01 -0.09 0.00 0.00 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 -0.01 -0.21 0.00 -0.01 -0.21 0.00 0.02 -0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.01 -0.09 0.00 -0.01 -0.27 0.00 -0.01 -0.27 -0.01 0.00 0.05 0.01 0.00 0.05 0.00 -0.01 -0.13 0.00 -0.01 -0.13 0.00 -0.04 -0.07 -0.01 0.00 0.21 0.01 0.00 0.21 0.00 0.02 -0.10 0.00 -0.01 -0.39 0.00 -0.01 -0.39 0.00 -0.01 -0.15 0.00 -0.01 -0.15 -0.07 -0.13 0.05 -0.07 0.13 -0.05 -0.27 0.00 0.00 0.63 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.02 -0.01 -0.07 0.02 0.01 -0.04 -0.01 0.00 -0.04 0.01 0.00 -0.06 0.00 0.00 -0.08 -0.06 0.00 -0.08 0.06 0.00 0.33 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.03 -0.01 -0.05 -0.08 0.02 -0.05 0.08 -0.02 -0.02 -0.07 0.02 -0.02 0.07 -0.02 0.05 0.00 0.00 -0.11 -0.06 0.00 -0.11 0.06 0.00 0.41 0.00 0.00 0.01 -0.03 0.02 0.01 0.03 -0.02 0.00 -0.09 0.04 0.00 0.09 -0.04 0.01 -0.01 -0.08 -0.01 -0.01 -0.08 0.00 0.25 0.15 0.00 -0.12 -0.16 0.00 -0.10 0.09 0.00 0.09 -0.03 0.00 0.00 0.19 0.00 -0.01 0.18 0.00 -0.01 0.18 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.13 0.10 0.00 -0.01 0.18 0.00 -0.01 0.18 0.00 -0.05 -0.05 0.00 -0.02 -0.13 0.00 -0.02 -0.13 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.15 0.00 -0.02 -0.15 0.00 -0.20 0.11 0.00 -0.01 0.28 0.00 -0.01 0.28 0.00 0.15 -0.11 0.01 -0.02 -0.26 -0.01 -0.02 -0.26 0.01 -0.02 -0.30 -0.01 -0.02 -0.30 -0.06 -0.07 -0.12 -0.06 0.07 0.12 0.48 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.29 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.09 -0.06 0.00 -0.10 -0.05 0.00 0.04 -0.05 0.00 -0.04 0.24 0.00 0.00 -0.06 -0.02 0.09 -0.06 0.02 -0.09 0.02 0.00 0.00 -0.04 -0.01 0.02 -0.04 0.01 -0.02 -0.05 -0.03 0.02 -0.05 0.03 -0.02 -0.04 -0.03 0.00 -0.04 0.03 0.00 -0.41 0.00 0.00 -0.07 -0.02 0.10 -0.07 0.02 -0.10 0.50 0.00 0.00 -0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 -0.03 -0.05 -0.03 0.03 0.05 0.04 0.36 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