<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243230</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-Jan-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="0.4666"
                        y3="1.52102"
                        z3="1.59206"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.22658"
                        y3="1.18373"
                        z3="-1.27086"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.01468"
                        y3="-1.69208"
                        z3="1.61537"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.03159"
                        y3="-0.0471"
                        z3="0.64772"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.02779"
                        y3="-0.68759"
                        z3="0.91994"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.67023"
                        y3="-0.01354"
                        z3="-0.36311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.06965"
                        y3="-0.39725"
                        z3="-0.07454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04262"
                        y3="0.70425"
                        z3="-0.91795"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8648"
                        y3="0.51092"
                        z3="0.66246"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1502"
                        y3="-0.17258"
                        z3="-1.66004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.54823"
                        y3="0.87206"
                        z3="0.37987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.83013"
                        y3="0.1802"
                        z3="-1.94689"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.12176"
                        y3="0.19025"
                        z3="-0.79449"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.34742"
                        y3="-1.34899"
                        z3="0.91918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.34426"
                        y3="0.66118"
                        z3="-0.65162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.35331"
                        y3="-0.4920"
                        z3="0.14897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.51762"
                        y3="1.3849"
                        z3="-0.95388"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.44235"
                        y3="-0.17341"
                        z3="-0.51867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.67034"
                        y3="-1.7105"
                        z3="1.1865"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.74795"
                        y3="-0.21911"
                        z3="0.37298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.71842"
                        y3="-1.12371"
                        z3="0.46981"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.56896"
                        y3="-0.92944"
                        z3="0.66444"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.7226"
                        y3="0.93704"
                        z3="-0.43528"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26826"
                        y3="0.6457"
                        z3="1.6684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78342"
                        y3="-0.58345"
                        z3="-2.44884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.41282"
                        y3="0.06456"
                        z3="-2.94749"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.90929"
                        y3="0.93446"
                        z3="-1.56073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.53289"
                        y3="-1.80963"
                        z3="1.47623"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.4340"
                        y3="-1.03316"
                        z3="0.36705"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.45669"
                        y3="2.27554"
                        z3="-1.5794"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.25853"
                        y3="0.2858"
                        z3="-1.07519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.88492"
                        y3="-2.45149"
                        z3="1.9557"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.62002"
                        y3="-1.82478"
                        z3="1.29629"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.65871"
                        y3="1.47016"
                        z3="-0.64261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.74852"
                        y3="-1.40615"
                        z3="0.68163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C18H12ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.6504999999998</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/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;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-1256.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=000243230.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 8 15 5 5 20 7 9 10 13 14 11 12 11 24 12 25 26 18 27 19 28 16 17 22 29 23 30 21 31 21 32 22 23 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7089 1.4019 1.3805 1.2218 1.2214 1.4685 1.4795 1.4055 1.4063 1.4037 1.4037 1.4029 1.3977 1.3941 1.0922 1.3962 1.0918 1.0903 1.3972 1.0891 1.3972 1.089 1.4039 1.4114 1.391 1.0888 1.3862 1.0901 1.3987 1.0894 1.3987 1.0894 1.407 1.4109 1.0889 1.097 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 3 3 4 7 7 9 6 6 13 2 2 11 6 6 11 6 6 12 1 1 8 8 8 10 7 7 18 7 7 19 2 2 16 15 15 22 15 15 23 13 13 21 14 14 21 5 5 22 18 18 19 16 16 20 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 4 20 20 9 10 10 13 14 14 11 12 12 11 24 24 12 25 25 8 9 9 10 26 26 18 27 27 19 28 28 16 17 17 22 29 29 23 30 30 21 31 31 21 32 32 22 23 23 19 35 35 20 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">119.3805 124.5257 117.7042 117.77 119.7674 120.0209 120.2117 120.0241 120.0728 119.9031 121.2158 116.9377 121.5212 119.3347 120.4249 120.2366 120.6987 119.6287 119.6709 119.1825 121.0237 119.7938 118.4382 119.9817 121.5773 119.8826 120.0412 120.0742 119.8825 120.0592 120.0571 124.8873 112.5154 122.5468 118.3783 121.1338 120.4876 118.4826 119.6965 121.8204 120.1906 119.839 119.9704 120.1907 119.8391 119.9702 119.4774 119.3693 121.1533 119.9501 120.0267 120.0232 119.7885 120.7156 119.4959 119.6501 120.9334 119.4164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">15 15 8 8 3 3 4 4 9 9 10 10 7 7 10 10 7 7 9 9 6 6 14 14 6 6 13 13 2 2 12 12 2 2 11 11 6 6 24 24 6 6 25 25 7 7 27 27 7 7 28 28 2 2 17 17 2 2 16 16 15 15 29 29 15 15 30 30 13 13 31 31 14 14 32 32 5 5 23 23 5 5 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">8 8 15 15 20 20 20 20 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">11 12 16 17 22 23 22 23 13 14 13 14 11 24 11 24 12 25 12 25 18 27 18 27 19 28 19 28 1 9 1 9 10 26 10 26 1 8 1 8 8 26 8 26 21 31 21 31 21 32 21 32 22 29 22 29 23 30 23 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 16 33 16 33 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">63.5298 -122.9238 11.9542 -170.581 0.0828 -179.9685 -179.9654 -0.0167 122.0785 -57.9226 -57.8572 122.1417 -179.8709 -0.5789 0.0647 179.3567 -179.7592 -0.2309 0.3054 179.8337 -179.9409 -0.4654 0.0602 179.5357 -179.8658 -0.27 0.1331 179.7289 -6.6466 173.2802 -179.8961 0.0307 -173.1939 6.2123 0.3315 179.7376 179.696 -0.2295 0.4026 -179.5228 -0.4964 -179.8926 179.9755 0.5793 -0.1848 179.7653 -179.6602 0.2899 -0.2028 179.8086 -179.7986 0.2128 177.4498 -2.7378 0.2283 -179.9594 -177.675 2.5634 -0.142 -179.9036 -0.2016 179.8726 179.9848 0.059 0.0302 -179.8512 179.7865 -0.0949 0.1158 -179.9164 -179.8342 0.1336 0.0788 -179.889 -179.9326 0.0996 -179.9534 -0.0267 0.0988 -179.9745 -179.9585 -0.0753 -0.0106 179.8725</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 71394 LenC2= 11041 LenP2D= 34934.</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= 262 RedAO= T EigKep= 5.01D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 189</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="99">0.00295 0.00744 0.00785 0.01628 0.01708 0.01731 0.01889 0.01978 0.02020 0.02038 0.02041 0.02050 0.02064 0.02073 0.02076 0.02086 0.02092 0.02100 0.02105 0.02107 0.02109 0.02113 0.02114 0.02116 0.02119 0.02125 0.02135 0.02152 0.02164 0.02209 0.02893 0.09833 0.14757 0.15939 0.15986 0.15992 0.15994 0.15995 0.15999 0.16000 0.16002 0.16007 0.16022 0.16039 0.21438 0.21990 0.22002 0.22019 0.22664 0.22808 0.23101 0.23704 0.24226 0.24595 0.24887 0.24997 0.24999 0.25000 0.25024 0.25418 0.25764 0.27928 0.31694 0.34012 0.34031 0.34567 0.34626 0.34777 0.34791 0.34853 0.34885 0.34920 0.34925 0.34937 0.34965 0.35163 0.35956 0.40732 0.41616 0.41641 0.41683 0.41915 0.42015 0.44253 0.44475 0.44902 0.45083 0.45228 0.45434 0.45727 0.45890 0.45906 0.46187 0.46516 0.47571 0.48751 0.53863 0.76440 0.94670</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.69935758D-08.</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">0.00132927 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A55 A56 A57 A58 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.42848 2.68093 2.65878 2.44478 2.44453 2.78850 2.81720 2.68765 2.68849 2.68769 2.68766 2.67132 2.66496 2.65503 2.06706 2.66099 2.06807 2.06777 2.66607 2.07099 2.66592 2.07131 2.67731 2.67716 2.65703 2.06656 2.65081 2.06583 2.67246 2.07027 2.67241 2.07021 2.66957 2.67509 2.06991 2.06550 2.06504 2.09502 2.16146 2.06127 2.06046 2.10390 2.11687 2.06239 2.10799 2.11114 2.06405 2.12486 2.07415 2.07988 2.10379 2.10088 2.07780 2.11307 2.09006 2.07967 2.09080 2.08329 2.10894 2.09825 2.06736 2.11758 2.10976 2.08975 2.08312 2.11000 2.09041 2.08227 2.15595 2.00959 2.11743 2.07953 2.10440 2.09925 2.08616 2.07571 2.12131 2.09911 2.08890 2.09513 2.09896 2.08894 2.09525 2.07949 2.07984 2.12385 2.08450 2.09937 2.09931 2.08224 2.11869 2.08226 2.07716 2.12257 2.08346 1.42078 -1.82111 0.09961 -3.06441 -0.00270 3.14021 3.13757 -0.00271 2.56872 -0.57398 -0.56528 2.57520 -3.14039 -0.03988 -0.00615 3.09436 3.13803 -0.03388 0.00385 3.11513 3.14007 -0.03744 -0.00044 3.10524 -3.14089 -0.03377 -0.00038 3.10674 -0.07341 3.04912 -3.11439 0.00814 -3.05434 0.09051 -0.01041 3.13443 3.12281 0.00020 0.02176 -3.10085 0.00445 -3.14049 -3.10700 0.03125 0.00081 3.13131 -3.10500 0.02550 0.00083 3.13259 -3.10644 0.02531 3.11751 -0.02231 -0.00031 -3.14014 -3.11844 0.02629 0.00127 -3.13718 -0.00092 -3.14119 3.13891 -0.00135 -0.00095 -3.14066 3.13741 -0.00229 -0.00035 3.14079 -3.13081 0.01033 -0.00046 3.14158 -3.13219 0.00986 -3.13901 0.00129 0.00123 3.14153 3.13996 -0.00348 -0.00028 3.13946</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00004 0.00004 0.00004 0.00003 0.00002 -0.00010 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="179">0.00018 0.00011 0.00007 0.00010 0.00010 -0.00028 0.00013 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00008 -0.00006 -0.00004 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00016 -0.00011 0.00005 0.00006 -0.00002 -0.00006 0.00008 -0.00002 -0.00003 0.00005 -0.00008 0.00010 -0.00001 -0.00019 0.00000 0.00019 0.00004 -0.00014 0.00010 -0.00010 -0.00005 0.00016 -0.00009 0.00000 0.00009 -0.00004 -0.00004 0.00008 -0.00004 -0.00005 0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00007 -0.00003 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00074 0.00095 0.00054 0.00056 -0.00008 -0.00011 0.00005 0.00001 0.00025 0.00025 0.00022 0.00022 -0.00003 -0.00008 -0.00001 -0.00005 0.00012 -0.00003 0.00010 -0.00006 0.00002 -0.00005 0.00002 -0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00002 0.00029 -0.00020 0.00007 -0.00018 -0.00020 0.00002 0.00000 0.00019 -0.00008 0.00024 -0.00003 -0.00010 -0.00008 0.00006 0.00008 -0.00002 0.00001 0.00005 0.00007 -0.00002 0.00001 0.00003 0.00005 0.00008 -0.00006 0.00005 -0.00008 -0.00002 0.00003 0.00000 0.00005 -0.00007 -0.00006 0.00007 0.00007 -0.00004 0.00005 -0.00009 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00007 -0.00003 0.00003 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00011 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00004 0.00000 0.00002 0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00003 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00006 -0.00010 -0.00002 0.00001 0.00001 0.00006 0.00000 -0.00006 0.00007 -0.00004 -0.00004 0.00043 0.00034 0.00017 0.00046 0.00001 -0.00001 -0.00004 -0.00006 -0.00037 -0.00029 -0.00045 -0.00037 -0.00013 -0.00011 -0.00006 -0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00003 -0.00005 -0.00011 -0.00012 0.00000 -0.00003 0.00008 0.00004 0.00007 -0.00014 0.00016 -0.00005 0.00004 0.00010 -0.00005 0.00001 -0.00010 0.00010 -0.00012 0.00008 0.00010 0.00003 0.00008 0.00001 0.00007 -0.00001 0.00008 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00007 0.00013 -0.00024 -0.00018 -0.00012 -0.00015 0.00017 0.00014 0.00013 0.00011 0.00007 0.00005 0.00001 -0.00010 0.00004 -0.00007 0.00000 -0.00004 0.00009 0.00004 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00005 0.00005 0.00006 -0.00010 0.00000 -0.00012 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00021 0.00013 0.00010 0.00009 0.00008 -0.00040 0.00010 0.00004 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 -0.00009 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00010 0.00004 0.00000 0.00001 0.00001 -0.00025 -0.00011 0.00005 0.00005 -0.00004 -0.00003 0.00007 0.00002 -0.00007 0.00005 -0.00010 0.00010 0.00002 -0.00017 -0.00001 0.00018 0.00005 -0.00012 0.00006 -0.00006 -0.00007 0.00013 -0.00010 0.00004 0.00005 -0.00004 -0.00002 0.00005 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00007 -0.00003 0.00005 -0.00002 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00006 0.00004 0.00008 -0.00011 0.00005 -0.00002 -0.00003 0.00005 0.00005 -0.00010 0.00007 0.00001 -0.00008 0.00117 0.00129 0.00070 0.00102 -0.00007 -0.00012 0.00001 -0.00004 -0.00013 -0.00005 -0.00023 -0.00015 -0.00017 -0.00019 -0.00007 -0.00009 0.00016 0.00001 0.00006 -0.00008 -0.00001 -0.00009 -0.00009 -0.00017 0.00000 -0.00008 0.00008 0.00000 0.00009 0.00015 -0.00004 0.00002 -0.00015 -0.00010 -0.00003 0.00001 0.00009 0.00003 0.00012 0.00006 -0.00001 -0.00005 0.00014 0.00009 0.00005 -0.00001 0.00013 0.00007 -0.00003 -0.00003 0.00005 0.00004 0.00015 0.00008 -0.00019 -0.00026 -0.00013 -0.00012 0.00017 0.00019 0.00006 0.00005 0.00014 0.00012 -0.00004 -0.00005 -0.00005 -0.00006 0.00000 -0.00003 0.00006 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00007 0.00008 -0.00003 -0.00002 -0.00009 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.42869 2.68106 2.65888 2.44487 2.44461 2.78810 2.81730 2.68769 2.68847 2.68768 2.68766 2.67129 2.66495 2.65497 2.06702 2.66098 2.06806 2.06777 2.66606 2.07096 2.66591 2.07129 2.67734 2.67711 2.65694 2.06655 2.65079 2.06583 2.67245 2.07026 2.67239 2.07020 2.66967 2.67514 2.06991 2.06551 2.06505 2.09477 2.16136 2.06132 2.06051 2.10386 2.11684 2.06246 2.10802 2.11107 2.06410 2.12476 2.07425 2.07990 2.10362 2.10087 2.07798 2.11312 2.08994 2.07973 2.09074 2.08322 2.10907 2.09815 2.06740 2.11763 2.10972 2.08974 2.08317 2.10997 2.09037 2.08234 2.15593 2.00958 2.11746 2.07953 2.10433 2.09932 2.08613 2.07576 2.12130 2.09909 2.08897 2.09507 2.09893 2.08901 2.09520 2.07953 2.07992 2.12373 2.08455 2.09935 2.09929 2.08229 2.11874 2.08215 2.07723 2.12257 2.08338 1.42194 -1.81982 0.10032 -3.06339 -0.00276 3.14009 3.13758 -0.00275 2.56859 -0.57403 -0.56551 2.57505 -3.14056 -0.04007 -0.00622 3.09426 3.13819 -0.03387 0.00391 3.11504 3.14006 -0.03753 -0.00053 3.10506 -3.14089 -0.03385 -0.00030 3.10674 -0.07332 3.04927 -3.11443 0.00817 -3.05448 0.09041 -0.01044 3.13444 3.12290 0.00023 0.02188 -3.10079 0.00444 -3.14054 -3.10686 0.03134 0.00086 3.13130 -3.10487 0.02557 0.00081 3.13256 -3.10639 0.02536 3.11766 -0.02224 -0.00050 -3.14040 -3.11858 0.02617 0.00144 -3.13699 -0.00086 -3.14113 3.13905 -0.00123 -0.00099 -3.14071 3.13736 -0.00235 -0.00034 3.14076 -3.13075 0.01036 -0.00048 -3.14158 -3.13220 0.00988 -3.13899 0.00132 0.00131 -3.14157 3.13992 -0.00350 -0.00037 3.13939</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">0.000095 0.000012 0.005160 0.001329</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">-8.463823e-08</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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 8 15 5 5 20 7 9 10 13 14 11 12 11 24 12 25 26 18 27 19 28 16 17 22 29 23 30 21 31 21 32 22 23 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8143 1.4187 1.407 1.2937 1.2936 1.4756 1.4908 1.4222 1.4227 1.4223 1.4222 1.4136 1.4102 1.405 1.0938 1.4081 1.0944 1.0942 1.4108 1.0959 1.4107 1.0961 1.4168 1.4167 1.406 1.0936 1.4027 1.0932 1.4142 1.0955 1.4142 1.0955 1.4127 1.4156 1.0954 1.093 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 3 3 4 7 7 9 6 6 13 2 2 11 6 6 11 6 6 12 1 1 8 8 8 10 7 7 18 7 7 19 2 2 16 15 15 22 15 15 23 13 13 21 14 14 21 5 5 22 18 18 19 16 16 20 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 4 20 20 9 10 10 13 14 14 11 12 12 11 24 24 12 25 25 8 9 9 10 26 26 18 27 27 19 28 28 16 17 17 22 29 29 23 30 30 21 31 31 21 32 32 22 23 23 19 35 35 20 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">120.0358 123.8426 118.1019 118.0554 120.5444 121.288 118.1662 120.7792 120.9597 118.2611 121.7456 118.84 119.1685 120.5383 120.3714 119.0492 121.07 119.7514 119.1561 119.7943 119.3637 120.8331 120.2208 118.4508 121.3282 120.8803 119.7341 119.354 120.894 119.7718 119.3052 123.5266 115.1408 121.3199 119.1486 120.573 120.2783 119.5281 118.9293 121.5423 120.2701 119.6849 120.042 120.2613 119.6872 120.0491 119.1462 119.1663 121.6874 119.4332 120.285 120.2819 119.3034 121.3919 119.3046 119.0125 121.614 119.3734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">15 15 8 8 3 3 4 4 9 9 10 10 7 7 10 10 7 7 9 9 6 6 14 14 6 6 13 13 2 2 12 12 2 2 11 11 6 6 24 24 6 6 25 25 7 7 27 27 7 7 28 28 2 2 17 17 2 2 16 16 15 15 29 29 15 15 30 30 13 13 31 31 14 14 32 32 5 5 23 23 5 5 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">8 8 15 15 20 20 20 20 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">11 12 16 17 22 23 22 23 13 14 13 14 11 24 11 24 12 25 12 25 18 27 18 27 19 28 19 28 1 9 1 9 10 26 10 26 1 8 1 8 8 26 8 26 21 31 21 31 21 32 21 32 22 29 22 29 23 30 23 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 16 33 16 33 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">81.4044 -104.3419 5.7074 -175.5775 -0.1546 179.9208 179.7695 -0.155 147.1768 -32.8868 -32.3884 147.5481 -179.931 -2.2847 -0.3525 177.2938 179.7961 -1.9412 0.2209 178.4836 179.9128 -2.145 -0.0253 177.9169 -179.9595 -1.9349 -0.0215 178.0032 -4.2061 174.7019 -178.4413 0.4666 -175.0005 5.1856 -0.5964 179.5898 178.9239 0.0113 1.2469 -177.6657 0.2549 -179.9368 -178.0181 1.7903 0.0463 179.4108 -177.9037 1.4609 0.0476 179.4842 -177.9861 1.4504 178.6204 -1.2785 -0.0179 -179.9168 -178.6736 1.5065 0.0726 -179.7474 -0.0527 -179.9766 179.8465 -0.0774 -0.0547 -179.9465 179.7604 -0.1313 -0.02 179.9542 -179.3822 0.592 -0.0265 -180.0007 -179.461 0.5647 -179.8519 0.0737 0.0707 -180.0037 179.9064 -0.1994 -0.0162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.4666"
                                 y3="1.521016"
                                 z3="1.592056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.226584"
                                 y3="1.183725"
                                 z3="-1.270864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.014677"
                                 y3="-1.692084"
                                 z3="1.615366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.03159"
                                 y3="-0.047102"
                                 z3="0.647717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.027792"
                                 y3="-0.68759"
                                 z3="0.919935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.670233"
                                 y3="-0.013539"
                                 z3="-0.363109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.069647"
                                 y3="-0.397252"
                                 z3="-0.074535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.04262"
                                 y3="0.70425"
                                 z3="-0.917952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.864803"
                                 y3="0.510921"
                                 z3="0.662457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.150197"
                                 y3="-0.172584"
                                 z3="-1.660039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.548234"
                                 y3="0.872055"
                                 z3="0.379871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.830133"
                                 y3="0.180199"
                                 z3="-1.946894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.121758"
                                 y3="0.190251"
                                 z3="-0.79449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.347421"
                                 y3="-1.348989"
                                 z3="0.919179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.344256"
                                 y3="0.661181"
                                 z3="-0.651615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.353312"
                                 y3="-0.491997"
                                 z3="0.148965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.517621"
                                 y3="1.384903"
                                 z3="-0.953883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.442352"
                                 y3="-0.173405"
                                 z3="-0.518673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.670344"
                                 y3="-1.7105"
                                 z3="1.186503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.747954"
                                 y3="-0.219109"
                                 z3="0.372981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.718418"
                                 y3="-1.123714"
                                 z3="0.469811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.568964"
                                 y3="-0.929437"
                                 z3="0.66444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.722603"
                                 y3="0.937037"
                                 z3="-0.435276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.268256"
                                 y3="0.645698"
                                 z3="1.668402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.783416"
                                 y3="-0.583448"
                                 z3="-2.448839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.412818"
                                 y3="0.064559"
                                 z3="-2.947489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.909286"
                                 y3="0.934463"
                                 z3="-1.560733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.532893"
                                 y3="-1.809631"
                                 z3="1.476226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.434004"
                                 y3="-1.033157"
                                 z3="0.367054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.456694"
                                 y3="2.275544"
                                 z3="-1.579399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.258525"
                                 y3="0.285797"
                                 z3="-1.075187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.884918"
                                 y3="-2.451495"
                                 z3="1.955699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.620022"
                                 y3="-1.824777"
                                 z3="1.296288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.658715"
                                 y3="1.470156"
                                 z3="-0.642608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.748516"
                                 y3="-1.406146"
                                 z3="0.681634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C18H12ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.6504999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.454424 12.797150 13.793240 12.761610 4.279491 2.800008 7.059293 5.125107 5.129284 6.485550 6.497119 2.423692 2.423697 9.304596 9.099357 10.634687 1.398714 1.398722 11.502407 0.000000 4.060770 3.701027 2.732655 3.573314 2.483869 6.389234 7.692703 4.268072 5.621429 6.219713 4.503074 5.234731 8.883177 7.931587 2.400412 1.390999 2.824496 10.109292 9.286949 1.406958 10.291057 0.000000 4.750228 3.602945 3.575873 2.733647 2.485866 7.454048 8.900232 4.795260 6.691824 7.068712 5.333893 5.804366 9.879178 9.451233 2.404045 2.827899 1.386189 11.220350 10.846795 1.410885 11.660310 2.454380 0.000000 2.872533 4.598115 8.606684 9.381306 8.435773 2.173296 2.714882 3.412640 1.092183 3.429583 2.161024 3.918578 3.796807 2.977086 5.163137 4.996191 6.395246 4.783022 4.166305 7.187017 4.936738 6.128795 7.306329 0.000000 5.596446 4.537689 9.754654 10.305856 9.433815 2.165150 2.706728 3.393191 3.423690 1.091779 3.887946 2.156483 2.967040 3.791531 5.574239 5.756989 6.768483 4.157101 4.777061 8.050897 4.928960 7.082722 7.918752 4.327570 0.000000 4.847898 2.598315 8.075774 8.267840 7.550110 3.432352 4.673279 2.159924 3.916530 2.175374 3.426618 1.090282 5.179316 5.694764 3.637094 4.189183 4.600666 6.504695 6.919704 6.143253 7.269837 5.467051 5.783164 5.008675 2.507648 0.000000 6.259734 6.147768 11.675587 12.182990 11.331569 2.710419 2.165004 4.914326 3.793526 2.974557 4.773742 4.166236 1.089093 3.417574 7.315398 7.596261 8.460728 2.159526 3.888746 9.916263 3.410595 8.961375 9.697420 4.181595 2.759005 4.785191 0.000000 5.206013 6.257740 9.549307 10.742497 9.642361 2.711694 2.165128 4.922773 2.971482 3.798411 4.159522 4.793963 3.417627 1.089013 6.721123 6.176179 8.112966 3.888677 2.159274 8.504078 3.410414 7.202091 8.907931 2.768552 4.179877 5.728587 4.318290 0.000000 2.993376 2.764121 4.793228 5.690698 4.639826 4.291564 5.557837 2.617297 3.654253 4.206684 2.749412 3.457297 6.769337 5.816310 2.176471 1.088827 3.454468 7.972495 7.183457 3.412473 8.153572 2.158066 3.916667 4.268347 5.090984 3.949927 6.915578 5.148130 0.000000 4.423585 2.502130 5.700164 4.809845 4.651600 6.652706 8.127377 3.892515 6.038058 6.118583 4.674181 4.785646 8.863090 8.960153 2.168979 3.444412 1.090057 10.252493 10.336420 3.420882 10.921864 3.913990 2.168673 6.780830 6.918723 4.661893 8.472808 8.653313 4.339062 0.000000 8.265441 8.534731 13.686818 14.397451 13.470494 4.652857 3.411276 7.229738 5.671184 5.162091 6.891219 6.488085 2.157242 3.889029 9.619445 9.720644 10.832731 1.089363 3.409217 12.104035 2.159967 11.033477 12.015866 5.706101 4.761209 7.100575 2.485045 4.978038 8.909532 10.910052 0.000000 7.500324 8.613884 11.928658 13.203337 12.087052 4.653461 3.411301 7.235264 5.158460 5.675838 6.481467 6.907018 3.889058 2.157265 9.176391 8.658658 10.563681 3.409244 1.089393 10.979367 2.159997 9.662292 11.389399 4.770261 5.701655 7.766316 4.978139 2.484734 7.622473 11.050228 4.308809 0.000000 4.607155 4.622759 2.419461 3.901227 2.689274 6.752887 7.940277 4.971296 5.995042 6.690668 5.048473 5.860208 9.211428 7.990540 3.406155 2.167304 3.921199 10.357243 9.291717 2.168616 10.395090 1.097029 3.441165 6.396369 7.521362 6.151669 9.408776 7.155194 2.503760 5.010877 11.332308 9.548376 0.000000 5.652819 4.485592 3.901912 2.419049 2.689540 8.464682 9.922245 5.759136 7.695885 8.044431 6.318972 6.743167 10.857247 10.512351 3.411768 3.924579 2.165281 12.212800 11.908392 2.171295 12.694844 3.439983 1.097045 8.298034 8.874082 6.644674 10.621326 9.986597 5.013400 2.524901 12.978633 12.465392 4.332686 0.000000 8.768425 9.543170 13.797793 14.842496 13.797093 5.368408 3.888925 8.148207 6.188182 6.192438 7.558130 7.568994 3.409880 3.409859 10.388236 10.157083 11.721378 2.160197 2.160167 12.556516 1.088916 11.327528 12.738399 5.934393 5.926965 8.315406 4.309047 4.308788 9.195475 12.009323 2.487807 2.487769 11.392836 13.776087 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7510635 0.0881192 0.0850841</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  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">23  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">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="262">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="262">0.74382 1.22403 0.97475 1.00894 1.09209 0.91958 1.79661 1.79946 1.79285 0.22711 0.22739 0.22756 0.85315 0.88366 0.80406 0.77985 0.87811 0.71060 1.13223 0.85940 0.93991 0.90403 0.98043 1.23906 1.25008 0.14335 0.41507 0.39769 1.13259 0.85895 0.98081 0.90623 1.37267 0.96530 1.01447 0.43559 0.23031 0.29817 1.13259 0.85894 0.98097 0.90637 1.06639 1.14718 1.13856 0.25468 0.33766 0.37135 1.15949 0.83052 0.90068 0.55744 1.01875 0.97986 0.98819 0.15942 0.14008 0.23094 1.17433 0.81384 0.75547 0.44012 0.90852 0.79394 0.91568 -0.09555 0.15714 -0.22651 1.17432 0.81385 0.75468 0.42661 0.91074 0.84723 0.86499 -0.13807 0.01362 0.01409 1.17435 0.81391 0.76807 0.28444 0.78021 0.85206 0.93548 0.00154 0.10782 -0.16217 1.17434 0.81392 0.74874 0.54580 0.89085 0.80024 0.94286 0.08159 0.19152 0.20862 1.17436 0.81398 0.75174 0.55061 0.91422 0.79260 0.92137 0.11884 0.23444 0.12777 1.17429 0.81385 0.74240 0.66179 0.90946 0.85101 0.86519 0.12669 0.22318 0.01784 1.17434 0.81403 0.75260 0.54257 0.91570 0.78889 0.93175 0.05369 0.20146 0.17962 1.17436 0.81398 0.75275 0.54229 0.92113 0.84975 0.85717 0.04230 0.22885 0.22737 1.17436 0.81399 0.75276 0.54043 0.93933 0.84113 0.84804 0.13718 0.16953 0.18629 1.17446 0.81395 0.78363 0.29880 0.81680 0.89236 0.82803 -0.08154 -0.00056 0.13383 1.17428 0.81409 0.74991 0.50234 0.94888 0.86952 0.83723 0.11525 0.08991 0.18694 1.17431 0.81407 0.74929 0.55584 0.90485 0.89557 0.84430 0.02250 0.19257 0.21022 1.17439 0.81411 0.75635 0.51092 0.93493 0.83595 0.84924 0.08247 0.13056 0.13410 1.17439 0.81411 0.75616 0.51228 0.92073 0.84467 0.85484 -0.03342 0.19371 0.18895 1.17433 0.81401 0.76474 0.35670 0.82071 0.90751 0.87087 -0.07641 -0.07357 0.10168 1.17439 0.81414 0.75616 0.52205 0.94286 0.83319 0.84362 0.12950 0.11677 0.10656 1.17437 0.81402 0.75445 0.56528 0.90853 0.89414 0.81799 0.06040 0.16900 0.19616 1.17437 0.81405 0.75605 0.54852 0.96094 0.86334 0.79760 0.14467 0.11378 0.16193 0.51131 0.20982 0.51534 0.22393 0.51165 0.21984 0.51829 0.22940 0.51852 0.23133 0.51395 0.20395 0.51115 0.21765 0.51864 0.24736 0.51861 0.24727 0.50573 0.21164 0.50604 0.20829 0.51861 0.24459</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.3601 0.2247 -2.0431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6417</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.1495 -139.2108 -134.1180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.2394 -11.1001 -2.5532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.6567 7.2820 12.3748 12.2394 -11.1001 -2.5532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-503.7035 -7.8296 -44.5982 -10.0101 49.2668 -94.2943 -32.1337 -3.2104 -9.0781 30.4631</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15609.3846 -953.1285 -1013.4573 223.2524 -801.0695 -268.3400 103.7691 -257.9956 135.0846 -2514.1736 -2544.6209 -327.8477 -8.1922 -178.8389 -45.9382</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="0.22397"
                                 y3="1.908855"
                                 z3="1.97635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.242277"
                                 y3="1.548408"
                                 z3="-0.913592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.024472"
                                 y3="-2.229623"
                                 z3="1.031305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.173716"
                                 y3="-0.394463"
                                 z3="0.30842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.073994"
                                 y3="-1.040872"
                                 z3="0.523233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.710631"
                                 y3="0.077386"
                                 z3="-0.262301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.106338"
                                 y3="-0.401689"
                                 z3="-0.050249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.041036"
                                 y3="1.000041"
                                 z3="-0.658489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.981384"
                                 y3="0.673688"
                                 z3="0.803248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.074286"
                                 y3="-0.038196"
                                 z3="-1.529482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.666535"
                                 y3="1.126451"
                                 z3="0.602875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.757234"
                                 y3="0.419735"
                                 z3="-1.725763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.062817"
                                 y3="-0.345223"
                                 z3="-1.10134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.516393"
                                 y3="-0.927853"
                                 z3="1.205857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.397714"
                                 y3="0.852864"
                                 z3="-0.512678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.373266"
                                 y3="-0.449611"
                                 z3="0.044281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.618493"
                                 y3="1.538025"
                                 z3="-0.730085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.383713"
                                 y3="-0.799694"
                                 z3="-0.903561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.837287"
                                 y3="-1.3816"
                                 z3="1.40474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.801802"
                                 y3="-0.384074"
                                 z3="0.166069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.778206"
                                 y3="-1.32022"
                                 z3="0.350795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.587243"
                                 y3="-1.07109"
                                 z3="0.386305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.829649"
                                 y3="0.917478"
                                 z3="-0.389904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.450695"
                                 y3="0.820833"
                                 z3="1.780276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.602349"
                                 y3="-0.51529"
                                 z3="-2.360863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.264121"
                                 y3="0.333881"
                                 z3="-2.698789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.78262"
                                 y3="0.087191"
                                 z3="-2.068578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.79099"
                                 y3="-1.013338"
                                 z3="2.023104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.423892"
                                 y3="-0.96785"
                                 z3="0.205605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.591586"
                                 y3="2.543495"
                                 z3="-1.158308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.107207"
                                 y3="-0.738134"
                                 z3="-1.723912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.129566"
                                 y3="-1.791096"
                                 z3="2.377889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.611126"
                                 y3="-2.075024"
                                 z3="0.817848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.790687"
                                 y3="1.414855"
                                 z3="-0.54215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.803878"
                                 y3="-1.672442"
                                 z3="0.504841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C18H12ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.6504999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.085229 0.000000 7.187902 6.397306 0.000000 7.509077 6.360033 2.282791 0.000000 6.710829 5.666950 1.293723 1.293591 0.000000 4.120403 4.267736 9.126760 9.912048 8.890288 0.000000 5.310111 5.758118 10.351059 11.285757 10.216487 1.490797 0.000000 2.799741 1.418689 7.076477 7.411627 6.554037 2.852191 4.342980 0.000000 2.786645 3.755618 8.519093 9.230474 8.240585 1.422242 2.529886 2.451149 0.000000 4.622104 3.727764 8.772107 9.435590 8.462474 1.422689 2.539586 2.443495 2.440705 0.000000 1.814274 2.474123 7.497758 7.991835 7.080846 2.455076 3.820213 1.413601 1.404981 2.808044 0.000000 4.109243 2.435482 7.785375 8.228049 7.338736 2.464687 3.833873 1.410237 2.821158 1.408137 2.435206 0.000000 6.519445 6.585993 11.446708 12.317572 11.276158 2.532857 1.422264 5.217675 3.763093 3.034615 4.939379 4.417364 0.000000 5.577779 6.617116 10.622378 11.736633 10.612967 2.535107 1.422250 5.217411 3.025442 3.773256 4.405129 4.953954 2.441556 0.000000 3.469228 1.406964 5.003897 5.004020 4.263143 5.172934 6.640064 2.447535 4.576054 4.671901 3.272451 3.407767 7.579015 7.343651 0.000000 3.730245 2.487717 4.180187 4.808027 3.778144 5.120326 6.480471 2.902453 4.560791 4.735685 3.469351 3.699845 7.524538 7.003241 1.416772 0.000000 4.357188 2.383313 4.804831 4.177633 3.775050 6.512304 7.993602 3.699555 5.869992 5.960808 4.506400 4.624817 8.890984 8.718073 1.416690 2.470006 0.000000 7.700104 7.979312 12.639283 13.617526 12.541467 3.830407 2.464343 6.597625 4.946166 4.420726 6.218160 5.815521 1.410825 2.820098 8.944116 8.815081 10.273225 0.000000 6.920453 8.004988 11.897896 13.094371 11.948714 3.831924 2.464427 6.597397 4.410667 4.957275 5.802584 6.233120 2.820340 1.410744 8.745546 8.374523 10.123905 2.442427 0.000000 5.430579 4.191702 2.376890 2.376205 1.475610 7.538773 8.910784 5.103798 6.894670 7.090494 5.689921 5.926889 9.945780 9.391785 2.787535 2.432470 2.428534 11.244225 10.757303 0.000000 7.880344 8.611379 12.852964 13.982666 12.856393 4.344463 2.853667 7.196646 5.214392 5.225504 6.588040 6.602396 2.449873 2.449669 9.469182 9.197900 10.836476 1.414207 1.414177 11.619255 0.000000 4.766541 3.748381 2.774583 3.650573 2.490702 6.434509 7.734977 4.306459 5.850444 6.065478 4.792778 5.055479 8.807014 8.146232 2.434081 1.406042 2.838095 10.057702 9.484481 1.412675 10.368503 0.000000 5.272026 3.679885 3.653996 2.775517 2.493462 7.588008 9.039216 4.878784 6.919047 7.062313 5.589036 5.765894 9.998072 9.659203 2.435889 2.844515 1.402747 11.355704 11.058482 1.415598 11.844755 2.469915 0.000000 2.894144 4.628643 9.038512 9.811860 8.815693 2.189155 2.754366 3.433095 1.093841 3.440075 2.159375 3.914205 4.060367 2.766762 5.363371 5.281886 6.606915 5.029684 4.057184 7.527030 5.035362 6.479138 7.597528 0.000000 5.716290 4.597237 9.426971 10.134649 9.158230 2.183335 2.759316 3.428502 3.436694 1.094378 3.902106 2.163809 2.769336 4.068816 5.503477 5.526823 6.750882 4.062429 5.039353 7.824580 5.043688 6.794622 7.821259 4.353993 0.000000 4.957389 2.632725 7.748003 8.055756 7.241759 3.462322 4.724242 2.157860 3.915192 2.186873 3.419224 1.094217 5.102990 5.909319 3.483359 3.885113 4.516685 6.477441 7.130358 5.863996 7.380333 5.130765 5.622991 5.008019 2.510497 0.000000 6.689234 6.306230 11.479118 12.199840 11.218560 2.748794 2.184036 5.030334 4.054416 2.764312 5.015863 4.053621 1.095920 3.438476 7.386764 7.480578 8.629900 2.169638 3.915815 9.852760 3.437519 8.799015 9.793010 4.559582 2.280789 4.568901 0.000000 4.966015 6.365572 9.940137 11.115212 9.978391 2.753167 2.184571 5.030585 2.758402 4.064338 4.044498 5.031041 3.438906 1.096089 6.943556 6.498584 8.306018 3.915766 2.169175 8.813662 3.437187 7.557828 9.157842 2.284631 4.569473 6.045666 4.351592 0.000000 3.584799 2.759916 4.841404 5.779258 4.661510 4.290191 5.565020 2.601013 3.827235 4.013980 2.985600 3.226900 6.646289 6.024043 2.186152 1.093576 3.459942 7.887789 7.371148 3.428212 8.210947 2.173338 3.938055 4.548780 4.796059 3.602693 6.693714 5.522714 0.000000 4.644318 2.563071 5.787573 4.859480 4.673074 6.826600 8.316245 3.978444 6.196925 6.237387 4.820931 4.872843 9.123959 9.131203 2.168041 3.448074 1.093193 10.523707 10.529921 3.433549 11.168629 3.930786 2.183387 6.936282 7.011928 4.703398 8.774357 8.790613 4.346114 0.000000 8.628132 8.694756 13.500250 14.428903 13.374804 4.704387 3.452472 7.354396 5.886752 5.085078 7.097385 6.454674 2.172903 3.915591 9.712976 9.648271 11.009506 1.095541 3.437327 12.063245 2.179788 10.905739 12.124734 6.032646 4.555120 6.994814 2.490715 5.011304 8.749597 11.205051 0.000000 7.363307 8.736716 12.236267 13.535531 12.366465 4.706479 3.452500 7.353926 5.075635 5.897924 6.442628 7.112642 3.915807 2.172826 9.384051 8.918714 10.759516 3.437352 1.095506 11.241293 2.179810 9.944907 11.623314 4.551198 6.043568 8.043111 5.011317 2.489923 7.902612 11.215800 4.346181 0.000000 5.355954 4.662466 2.427695 3.971882 2.687376 6.764925 7.944363 4.997388 6.231517 6.479394 5.347341 5.637052 9.050568 8.217246 3.437324 2.184644 3.930684 10.221865 9.491985 2.168372 10.427181 1.093016 3.449425 6.786600 7.151520 5.760825 9.135733 7.574375 2.526791 5.023574 11.096418 9.868912 0.000000 6.129862 4.565505 3.976510 2.431022 2.691821 8.610433 10.074369 5.847615 7.922405 8.058783 6.564296 6.728037 11.009501 10.713529 3.439326 3.936864 2.183785 12.379453 12.116943 2.171546 12.893993 3.449220 1.092775 8.582943 8.802058 6.517691 10.765106 10.212012 5.030439 2.547455 13.129646 12.684525 4.333513 0.000000 8.912765 9.706635 13.849581 15.033301 13.892248 5.439813 3.949018 8.291997 6.284490 6.295829 7.667143 7.681666 3.443072 3.442875 10.558646 10.260687 11.929069 2.182236 2.182176 12.675876 1.095351 11.407599 12.927268 6.041500 6.050386 8.434246 4.341289 4.340831 9.259467 12.263637 2.515079 2.515097 11.426389 13.979978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6253876 0.0846991 0.0834786</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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 71394 LenC2= 10964 LenP2D= 34560.</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= 262 RedAO= T EigKep= 4.92D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35.</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">-1431.70255214468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1431.73943904361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036886898925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.11001910600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370580062393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.13085364001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020834534009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.14826027143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017406631421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15244364983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004183378402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15388946397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001445814136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15427216983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382705854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15428442788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012258053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15428758293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003155049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424309744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044485483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424348028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424336551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424356539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424357106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424357392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424357413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424357412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15424357411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1432.15424357</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.427602282908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.026452738493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.332976715182e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.89568305e+00 8.84137931e-02 -8.03806978e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023113371 0.023948904 0.040693968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008314064 0.004064911 -0.006082249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019179 -0.080091600 0.055134344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078790228 0.052378230 -0.022870400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060821013 0.021908846 -0.025625808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007399606 -0.002038993 0.001864485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008914579 0.002703847 -0.001502637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001570934 0.001548357 -0.008311085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002203740 -0.003025463 0.004363162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004719395 -0.001487498 -0.008773174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018920292 -0.013464542 -0.023716125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093575 0.000118319 -0.002883109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648840 0.002315410 -0.006345427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002694130 -0.001536920 0.005782361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011944228 0.007306550 -0.007680728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004731089 -0.001744188 -0.002185032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535033 -0.001597968 0.000757076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008023533 0.004421183 -0.006010984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002769 -0.007252204 0.008107364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011007075 0.004658600 -0.004799520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010478546 -0.002912014 0.002199245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008123331 -0.010542527 0.008004373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017669970 0.002211324 0.001556229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000477908 0.000488471 0.001061650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627011 -0.001318772 -0.000664910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247536 0.000653354 -0.001111335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595973 0.003256099 -0.002749052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003937398 -0.001868467 0.001671642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027152 -0.001832803 -0.000422888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001433603 0.000957191 -0.001023398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320105 0.001957108 -0.002015136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931739 -0.003092943 0.002880271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908688 0.002139306 -0.001323901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435529 -0.002034114 0.001126546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004339568 -0.001194997 0.000894186</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080091600</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016831966</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18159803773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18172093340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122895668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18172072509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000208311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179778978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077064690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179768686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179816989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000483031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179809532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179841568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179846340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179846366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179846378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18179846375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1432.18179846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.426223053843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.942899383135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.292070954966e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="262">-100.724725 -18.835052 -18.794085 -18.793954 -14.205828 -10.005389 -10.001152 -9.992722 -9.973699 -9.950177 -9.944374 -9.942978 -9.942242 -9.941848 -9.939640 -9.938441 -9.937250 -9.936826 -9.924499 -9.924432 -9.924008 -9.923878 -9.923473 -9.203562 -7.029602 -7.015554 -7.014978 -1.102778 -1.018522 -0.947164 -0.836561 -0.819690 -0.801399 -0.782431 -0.750198 -0.726550 -0.714931 -0.700091 -0.691033 -0.681382 -0.643173 -0.601082 -0.589798 -0.583751 -0.558264 -0.554174 -0.538263 -0.524317 -0.494112 -0.486846 -0.466521 -0.464026 -0.462963 -0.450059 -0.432272 -0.427860 -0.425583 -0.416311 -0.415493 -0.411116 -0.410144 -0.393976 -0.391156 -0.384798 -0.384018 -0.368615 -0.357011 -0.351664 -0.343361 -0.328291 -0.323725 -0.319874 -0.314627 -0.310718 -0.287455 -0.269057 -0.266017 -0.257904 -0.251991 -0.247290 -0.244195 -0.234774 -0.232820 -0.223775 -0.132548 -0.088146 -0.074664 -0.066552 -0.055130 -0.042687 -0.039833 -0.031812 0.047029 0.057499 0.061397 0.076663 0.079854 0.083440 0.094481 0.102856 0.113149 0.116100 0.121926 0.126139 0.127406 0.137487 0.140945 0.146296 0.157348 0.159981 0.164396 0.174840 0.182659 0.189254 0.196240 0.200379 0.206053 0.208432 0.216877 0.231644 0.244400 0.249037 0.252526 0.261538 0.267106 0.272854 0.276125 0.283305 0.288947 0.302771 0.306103 0.310645 0.314088 0.317600 0.321392 0.323567 0.327096 0.334936 0.343694 0.346513 0.349383 0.352471 0.354779 0.362398 0.364174 0.369202 0.374859 0.377348 0.378952 0.388839 0.389949 0.391365 0.395545 0.401778 0.413845 0.416283 0.423928 0.425628 0.433951 0.440995 0.449811 0.451917 0.456583 0.468765 0.482979 0.487254 0.496648 0.508823 0.529067 0.532466 0.538459 0.548740 0.554344 0.574153 0.582309 0.588453 0.597303 0.602536 0.611181 0.614462 0.618489 0.624529 0.629951 0.645829 0.654656 0.670891 0.676440 0.691128 0.697638 0.710337 0.715082 0.737461 0.751892 0.772915 0.809958 0.811144 0.830277 0.849960 0.865535 0.875003 0.888991 0.894283 0.903454 0.906550 0.916402 0.934589 0.937191 0.955408 0.972539 0.978955 0.982343 1.017972 1.022881 1.037496 1.049941 1.075839 1.112077 1.141926 1.152745 1.169545 1.185215 1.188745 1.208329 1.239851 1.245307 1.295490 1.309577 1.337866 1.384845 1.421484 1.456711 1.468196 1.545722 1.747602 1.786694 5.870581 5.893692 5.905528 8.852276 22.222569 22.257662 22.399217 22.495568 22.508266 22.537959 22.543112 22.545570 22.584680 22.590010 22.607649 22.660986 22.672005 22.682891 22.685879 22.739939 22.747674 22.769663 31.350279 41.453081 41.547281 41.560185 217.763302</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">137.016841 29.115240 29.116875 29.116999 22.046897 15.957136 15.955722 15.954947 15.954658 15.954232 15.954443 15.954648 15.954041 15.953350 15.954277 15.954258 15.954350 15.954212 15.954111 15.954933 15.955243 15.955977 15.956291 21.398443 20.479022 20.497829 20.498158 2.491666 2.548208 2.816077 1.824210 1.649266 1.787333 2.023450 1.834097 1.744113 1.636817 1.866584 1.700476 1.812583 2.020565 1.676090 1.508881 1.637154 1.521533 1.815977 1.539993 1.425173 1.427695 2.043140 1.520017 1.609708 1.646291 1.471164 1.943848 1.313167 1.793430 1.366596 1.491207 1.301436 1.467152 1.632054 1.216870 1.433936 1.378099 1.484623 1.529795 1.381561 1.205258 1.656366 1.513845 1.496458 1.563601 1.583830 2.408007 1.329346 1.820488 1.800104 2.377996 1.626582 1.164955 1.771438 2.581066 1.407017 2.492639 1.514409 1.430605 1.455494 1.410726 1.935699 2.571998 1.729402 2.237742 1.891597 2.583870 1.874904 1.403891 1.389029 1.557895 2.060745 1.428718 1.236476 1.215947 1.291508 1.309041 1.485066 1.831137 1.593466 1.423652 1.681717 2.348146 1.529353 1.440557 1.381036 1.067678 1.018542 2.012129 1.638089 1.482633 1.918940 1.384110 1.413178 2.086353 1.284553 1.602586 1.806296 1.335638 1.427955 1.445508 1.485858 1.848381 1.443296 1.571102 1.426370 1.417606 1.629039 1.525150 1.845335 1.628912 1.841831 1.885579 1.469983 1.730044 1.634268 1.791610 2.015132 1.854499 2.301383 1.882502 2.009633 2.019767 1.754080 2.084774 1.896055 1.822502 2.026697 1.936616 1.972434 1.970061 1.746625 1.747014 1.891623 1.978478 1.851214 1.950007 1.912676 1.949201 2.457438 2.006712 2.141130 2.538996 2.257265 2.363128 2.618398 2.481301 2.856436 2.762816 2.224858 2.939168 2.649510 2.820041 2.359942 2.372504 1.893022 2.209015 2.557827 2.661815 2.588002 2.639464 2.610646 2.816042 2.347571 2.463763 2.210387 2.431029 2.502784 2.258439 2.502431 2.747948 2.770548 2.743156 2.864722 2.822967 2.880742 2.976786 2.910903 2.888700 2.954477 3.006355 2.943415 2.942400 3.077886 3.093085 3.081456 2.901017 3.006368 2.591998 2.966987 2.807636 2.855332 2.685979 3.039933 2.867852 2.806905 2.698895 2.718778 2.824467 2.911422 3.964730 2.979214 3.088822 2.891535 4.797493 5.363337 5.488349 16.514470 16.578012 16.513047 34.896407 57.409288 57.408472 57.404759 57.410385 57.410089 57.406748 57.407239 57.407473 57.401734 57.394106 57.399193 57.396732 57.398010 57.399315 57.395994 57.383609 57.385234 57.378260 80.066512 105.852033 105.839789 105.838653 562.003164</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.426223053843D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4138.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T06:01:11.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.056389 -0.261249 -0.195085 -0.194699 0.034631 0.363023 0.317944 0.444292 -0.398487 -0.399927 -0.385695 -0.354661 -0.409965 -0.403051 0.340222 -0.288350 -0.363526 -0.223025 -0.226436 0.339422 -0.239246 -0.354345 -0.335260 0.278877 0.260731 0.268508 0.252317 0.250148 0.282095 0.271199 0.233997 0.234118 0.282632 0.285666 0.236794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-10.00539 -10.00115 -9.99272 -9.97370 -9.95018 -9.94437 -9.94298 -9.94224 -9.94185 -9.93964 -9.93844 -9.93725 -9.93683 -9.92450 -9.92443 -9.92401 -9.92388 -9.92347 -9.20356 -7.02960 -7.01555 -7.01498 -1.10278 -1.01852 -0.94716 -0.83656 -0.81969 -0.80140 -0.78243 -0.75020 -0.72655 -0.71493 -0.70009 -0.69103 -0.68138 -0.64317 -0.60108 -0.58980 -0.58375 -0.55826 -0.55417 -0.53826 -0.52432 -0.49411 -0.48685 -0.46652 -0.46403 -0.46296 -0.45006 -0.43227 -0.42786 -0.42558 -0.41631 -0.41549 -0.41112 -0.41014 -0.39398 -0.39116 -0.38480 -0.38402 -0.36862 -0.35701 -0.35166 -0.34336 -0.32829 -0.32372 -0.31987 -0.31463 -0.31072 -0.28745 -0.26906 -0.26602 -0.25790 -0.25199 -0.24729 -0.24419 -0.23477 -0.23282 -0.22378</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.13255 -0.08815 -0.07466 -0.06655 -0.05513 -0.04269 -0.03983 -0.03181 0.04703 0.05750 0.06140 0.07666 0.07985 0.08344 0.09448 0.10286 0.11315 0.11610 0.12193 0.12614 0.12741 0.13749 0.14094 0.14630 0.15735 0.15998 0.16440 0.17484 0.18266 0.18925 0.19624 0.20038 0.20605 0.20843 0.21688 0.23164 0.24440 0.24904 0.25253 0.26154 0.26711 0.27285 0.27613 0.28331 0.28895 0.30277 0.30610 0.31064 0.31409 0.31760 0.32139 0.32357 0.32710 0.33494 0.34369 0.34651 0.34938 0.35247 0.35478 0.36240 0.36417 0.36920 0.37486 0.37735 0.37895 0.38884 0.38995 0.39137 0.39554 0.40178 0.41384 0.41628 0.42393 0.42563 0.43395 0.44100 0.44981 0.45192 0.45658 0.46877 0.48298 0.48725 0.49665 0.50882 0.52907 0.53247 0.53846 0.54874 0.55434 0.57415 0.58231 0.58845 0.59730 0.60254 0.61118 0.61446 0.61849 0.62453 0.62995 0.64583 0.65466 0.67089 0.67644 0.69113 0.69764 0.71034 0.71508 0.73746 0.75189 0.77291 0.80996 0.81114 0.83028 0.84996 0.86553 0.87500 0.88899 0.89428 0.90345 0.90655 0.91640 0.93459 0.93719 0.95541 0.97254 0.97896 0.98234 1.01797 1.02288 1.03750 1.04994 1.07584 1.11208 1.14193 1.15275 1.16955 1.18522 1.18874 1.20833 1.23985 1.24531 1.29549 1.30958 1.33787 1.38485 1.42148 1.45671 1.46820 1.54572 1.74760 1.78669 5.87058 5.89369 5.90553 8.85228 22.22257 22.25766 22.39922 22.49557 22.50827 22.53796 22.54311 22.54557 22.58468 22.59001 22.60765 22.66099 22.67201 22.68289 22.68588 22.73994 22.74767 22.76966 31.35028 41.45308 41.54728 41.56018 217.76330</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.010323 -0.278597 -0.216331 -0.216277 0.021377 0.387752 0.334114 0.412186 -0.380891 -0.391342 -0.330055 -0.350172 -0.388566 -0.383196 0.357569 -0.293485 -0.342409 -0.232091 -0.234793 0.380759 -0.236082 -0.352355 -0.330210 0.270960 0.250334 0.263971 0.238193 0.239404 0.268215 0.268756 0.230680 0.231174 0.286682 0.290114 0.234932</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.08797770e+00 1.69986684e-01 -7.85148491e-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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1101</scalar>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-530.7141 -6.9358 -46.9436 -6.9259 59.8310 -71.7238 -40.8402 -12.1801 -15.6769 19.2719</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16121.7314 -1260.7456 -1000.3239 784.2508 -419.4107 -186.3032 24.8617 -97.3946 24.0343 -2737.3260 -2423.8130 -384.4698 7.8113 -118.4404 -34.2625</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">-1432.1817985</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.073E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.725E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.1551941,1.833751,12.3214432,14.7500597,-5.691128,-1.011126</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H12Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.0879777 0.1699867 -0.7851485</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="0.22397021"
                        y3="1.90885453"
                        z3="1.97635028">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010697 0.000017634 0.000031542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003234 0.000043907 -0.000034791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007149 -0.000023890 0.000017655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023071 0.000007841 0.000004144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000113237 0.000059981 -0.000041640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025927 0.000000702 -0.000023012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026471 -0.000016364 -0.000006043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000030384 -0.000015509 0.000019682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016958 0.000017637 0.000054938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006239 0.000014133 0.000008058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043261 -0.000029749 -0.000053088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011186 -0.000002253 -0.000011003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001863 -0.000002256 -0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000162 0.000003598 0.000008794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000041616 -0.000030990 -0.000006621</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">0.000028905 -0.000034850 0.000012014</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008405 0.000009615 0.000010584</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004477 -0.000000785 0.000001470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000147858 -0.000052644 0.000036449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006492 0.000001186 -0.000003328</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000041794 0.000014965 -0.000003441</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003290 -0.000004509 0.000003983</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000733 -0.000000672 -0.000001250</array>
                     </property>
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.6504999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243230</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-Jan-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H12ClNO3)]</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="0.22397"
                        y3="1.90886"
                        z3="1.97635"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.24228"
                        y3="1.54841"
                        z3="-0.91359"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.02447"
                        y3="-2.22962"
                        z3="1.0313"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.17372"
                        y3="-0.39446"
                        z3="0.30842"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.07399"
                        y3="-1.04087"
                        z3="0.52323"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.71063"
                        y3="0.07739"
                        z3="-0.2623"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10634"
                        y3="-0.40169"
                        z3="-0.05025"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04104"
                        y3="1.00004"
                        z3="-0.65849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.98138"
                        y3="0.67369"
                        z3="0.80325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.07429"
                        y3="-0.0382"
                        z3="-1.52948"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66654"
                        y3="1.12645"
                        z3="0.60288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.75723"
                        y3="0.41974"
                        z3="-1.72576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.06282"
                        y3="-0.34522"
                        z3="-1.10134"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.51639"
                        y3="-0.92785"
                        z3="1.20586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.39771"
                        y3="0.85286"
                        z3="-0.51268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.37327"
                        y3="-0.44961"
                        z3="0.04428"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.61849"
                        y3="1.53803"
                        z3="-0.73009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.38371"
                        y3="-0.79969"
                        z3="-0.90356"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.83729"
                        y3="-1.3816"
                        z3="1.40474"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8018"
                        y3="-0.38407"
                        z3="0.16607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.77821"
                        y3="-1.32022"
                        z3="0.3508"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.58724"
                        y3="-1.07109"
                        z3="0.38631"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.82965"
                        y3="0.91748"
                        z3="-0.3899"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4507"
                        y3="0.82083"
                        z3="1.78028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.60235"
                        y3="-0.51529"
                        z3="-2.36086"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.26412"
                        y3="0.33388"
                        z3="-2.69879"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.78262"
                        y3="0.08719"
                        z3="-2.06858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.79099"
                        y3="-1.01334"
                        z3="2.0231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.42389"
                        y3="-0.96785"
                        z3="0.20561"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.59159"
                        y3="2.5435"
                        z3="-1.15831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.10721"
                        y3="-0.73813"
                        z3="-1.72391"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.12957"
                        y3="-1.7911"
                        z3="2.37789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.61113"
                        y3="-2.07502"
                        z3="0.81785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.79069"
                        y3="1.41486"
                        z3="-0.54215"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.80388"
                        y3="-1.67244"
                        z3="0.50484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C18H12ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.6504999999998</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/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;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-1994.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=000243230-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000149 0.000054 0.029726 0.008766</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.841884e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1792.4235995880</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="0.22397"
                                 y3="1.908855"
                                 z3="1.97635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.242277"
                                 y3="1.548408"
                                 z3="-0.913592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.024472"
                                 y3="-2.229623"
                                 z3="1.031305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.173716"
                                 y3="-0.394463"
                                 z3="0.30842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.073994"
                                 y3="-1.040872"
                                 z3="0.523233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.710631"
                                 y3="0.077386"
                                 z3="-0.262301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.106338"
                                 y3="-0.401689"
                                 z3="-0.050249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.041036"
                                 y3="1.000041"
                                 z3="-0.658489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.981384"
                                 y3="0.673688"
                                 z3="0.803248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.074286"
                                 y3="-0.038196"
                                 z3="-1.529482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.666535"
                                 y3="1.126451"
                                 z3="0.602875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.757234"
                                 y3="0.419735"
                                 z3="-1.725763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.062817"
                                 y3="-0.345223"
                                 z3="-1.10134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.516393"
                                 y3="-0.927853"
                                 z3="1.205857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.397714"
                                 y3="0.852864"
                                 z3="-0.512678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.373266"
                                 y3="-0.449611"
                                 z3="0.044281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.618493"
                                 y3="1.538025"
                                 z3="-0.730085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.383713"
                                 y3="-0.799694"
                                 z3="-0.903561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.837287"
                                 y3="-1.3816"
                                 z3="1.40474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.801802"
                                 y3="-0.384074"
                                 z3="0.166069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.778206"
                                 y3="-1.32022"
                                 z3="0.350795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.587243"
                                 y3="-1.07109"
                                 z3="0.386305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.829649"
                                 y3="0.917478"
                                 z3="-0.389904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.450695"
                                 y3="0.820833"
                                 z3="1.780276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.602349"
                                 y3="-0.51529"
                                 z3="-2.360863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.264121"
                                 y3="0.333881"
                                 z3="-2.698789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.78262"
                                 y3="0.087191"
                                 z3="-2.068578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.79099"
                                 y3="-1.013338"
                                 z3="2.023104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.423892"
                                 y3="-0.96785"
                                 z3="0.205605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.591586"
                                 y3="2.543495"
                                 z3="-1.158308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.107207"
                                 y3="-0.738134"
                                 z3="-1.723912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.129566"
                                 y3="-1.791096"
                                 z3="2.377889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.611126"
                                 y3="-2.075024"
                                 z3="0.817848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.790687"
                                 y3="1.414855"
                                 z3="-0.54215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.803878"
                                 y3="-1.672442"
                                 z3="0.504841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C18H12ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.6504999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.085229 0.000000 7.187902 6.397307 0.000000 7.509077 6.360034 2.282791 0.000000 6.710829 5.666950 1.293723 1.293591 0.000000 4.120403 4.267736 9.126759 9.912047 8.890287 0.000000 5.310112 5.758118 10.351059 11.285757 10.216486 1.490797 0.000000 2.799741 1.418688 7.076477 7.411626 6.554036 2.852191 4.342981 0.000000 2.786645 3.755618 8.519094 9.230474 8.240585 1.422242 2.529886 2.451149 0.000000 4.622104 3.727764 8.772107 9.435590 8.462474 1.422688 2.539585 2.443496 2.440705 0.000000 1.814274 2.474123 7.497757 7.991835 7.080845 2.455075 3.820213 1.413601 1.404981 2.808044 0.000000 4.109243 2.435481 7.785375 8.228049 7.338735 2.464687 3.833873 1.410237 2.821158 1.408138 2.435206 0.000000 6.519445 6.585993 11.446708 12.317572 11.276157 2.532857 1.422263 5.217675 3.763092 3.034615 4.939379 4.417365 0.000000 5.577779 6.617115 10.622378 11.736633 10.612966 2.535107 1.422250 5.217411 3.025442 3.773255 4.405129 4.953955 2.441556 0.000000 3.469228 1.406964 5.003897 5.004021 4.263142 5.172934 6.640063 2.447534 4.576053 4.671901 3.272450 3.407767 7.579014 7.343650 0.000000 3.730245 2.487717 4.180187 4.808028 3.778144 5.120325 6.480471 2.902453 4.560790 4.735685 3.469350 3.699844 7.524538 7.003240 1.416772 0.000000 4.357189 2.383314 4.804831 4.177632 3.775050 6.512304 7.993603 3.699555 5.869992 5.960809 4.506400 4.624817 8.890984 8.718073 1.416691 2.470006 0.000000 7.700104 7.979311 12.639282 13.617525 12.541466 3.830407 2.464343 6.597625 4.946165 4.420726 6.218160 5.815521 1.410825 2.820098 8.944115 8.815080 10.273225 0.000000 6.920453 8.004988 11.897896 13.094371 11.948714 3.831924 2.464428 6.597397 4.410668 4.957274 5.802584 6.233121 2.820340 1.410745 8.745545 8.374523 10.123906 2.442427 0.000000 5.430579 4.191703 2.376890 2.376204 1.475609 7.538773 8.910783 5.103798 6.894670 7.090494 5.689920 5.926889 9.945780 9.391784 2.787535 2.432471 2.428534 11.244225 10.757304 0.000000 7.880344 8.611379 12.852964 13.982666 12.856392 4.344463 2.853667 7.196647 5.214392 5.225504 6.588040 6.602397 2.449872 2.449670 9.469181 9.197899 10.836476 1.414207 1.414177 11.619255 0.000000 4.766542 3.748382 2.774583 3.650572 2.490701 6.434509 7.734977 4.306459 5.850444 6.065478 4.792778 5.055479 8.807015 8.146232 2.434081 1.406043 2.838095 10.057702 9.484482 1.412674 10.368503 0.000000 5.272027 3.679886 3.653995 2.775517 2.493461 7.588008 9.039216 4.878783 6.919047 7.062313 5.589036 5.765894 9.998072 9.659203 2.435889 2.844515 1.402747 11.355704 11.058482 1.415598 11.844755 2.469914 0.000000 2.894144 4.628643 9.038512 9.811860 8.815692 2.189155 2.754367 3.433096 1.093841 3.440075 2.159375 3.914205 4.060367 2.766761 5.363370 5.281885 6.606915 5.029684 4.057184 7.527030 5.035362 6.479138 7.597528 0.000000 5.716290 4.597237 9.426971 10.134649 9.158230 2.183335 2.759316 3.428503 3.436694 1.094378 3.902106 2.163810 2.769336 4.068816 5.503477 5.526823 6.750883 4.062429 5.039353 7.824580 5.043687 6.794622 7.821259 4.353993 0.000000 4.957388 2.632725 7.748003 8.055756 7.241759 3.462322 4.724242 2.157860 3.915191 2.186874 3.419224 1.094217 5.102990 5.909319 3.483359 3.885113 4.516686 6.477441 7.130358 5.863996 7.380333 5.130765 5.622991 5.008019 2.510497 0.000000 6.689234 6.306230 11.479118 12.199839 11.218560 2.748794 2.184036 5.030334 4.054416 2.764312 5.015863 4.053621 1.095920 3.438476 7.386764 7.480577 8.629900 2.169638 3.915815 9.852760 3.437519 8.799015 9.793010 4.559581 2.280788 4.568901 0.000000 4.966015 6.365572 9.940136 11.115211 9.978391 2.753167 2.184571 5.030586 2.758402 4.064338 4.044498 5.031041 3.438906 1.096088 6.943555 6.498583 8.306018 3.915766 2.169175 8.813661 3.437187 7.557828 9.157842 2.284631 4.569473 6.045666 4.351592 0.000000 3.584799 2.759917 4.841404 5.779258 4.661509 4.290191 5.565020 2.601013 3.827235 4.013980 2.985600 3.226900 6.646289 6.024043 2.186152 1.093576 3.459942 7.887789 7.371149 3.428211 8.210947 2.173338 3.938055 4.548780 4.796059 3.602693 6.693714 5.522714 0.000000 4.644318 2.563072 5.787572 4.859480 4.673074 6.826600 8.316245 3.978443 6.196925 6.237388 4.820931 4.872843 9.123959 9.131202 2.168041 3.448073 1.093192 10.523707 10.529921 3.433549 11.168629 3.930785 2.183386 6.936281 7.011928 4.703398 8.774357 8.790613 4.346113 0.000000 8.628131 8.694756 13.500250 14.428903 13.374804 4.704387 3.452471 7.354397 5.886751 5.085077 7.097385 6.454674 2.172903 3.915592 9.712975 9.648270 11.009506 1.095540 3.437326 12.063245 2.179788 10.905739 12.124733 6.032646 4.555119 6.994814 2.490715 5.011303 8.749597 11.205051 0.000000 7.363307 8.736716 12.236267 13.535531 12.366465 4.706479 3.452500 7.353926 5.075635 5.897924 6.442629 7.112643 3.915806 2.172826 9.384051 8.918714 10.759517 3.437351 1.095506 11.241293 2.179809 9.944908 11.623315 4.551198 6.043568 8.043111 5.011317 2.489923 7.902612 11.215800 4.346180 0.000000 5.355954 4.662466 2.427695 3.971882 2.687376 6.764924 7.944362 4.997388 6.231517 6.479393 5.347339 5.637051 9.050568 8.217245 3.437324 2.184644 3.930684 10.221865 9.491985 2.168372 10.427180 1.093016 3.449425 6.786599 7.151520 5.760824 9.135732 7.574374 2.526790 5.023574 11.096417 9.868912 0.000000 6.129863 4.565505 3.976511 2.431022 2.691821 8.610432 10.074369 5.847615 7.922406 8.058783 6.564295 6.728036 11.009501 10.713529 3.439327 3.936864 2.183785 12.379453 12.116944 2.171546 12.893993 3.449220 1.092775 8.582942 8.802058 6.517691 10.765105 10.212012 5.030439 2.547454 13.129646 12.684525 4.333513 0.000000 8.912764 9.706634 13.849580 15.033301 13.892248 5.439813 3.949018 8.291997 6.284490 6.295828 7.667143 7.681666 3.443072 3.442876 10.558645 10.260687 11.929070 2.182236 2.182175 12.675876 1.095351 11.407599 12.927268 6.041500 6.050385 8.434246 4.341289 4.340831 9.259467 12.263637 2.515079 2.515096 11.426389 13.979978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H12ClNO3</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="-0.162306"
                                 y3="-1.17055"
                                 z3="2.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.115577"
                                 y3="-1.71419"
                                 z3="-0.544465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.816972"
                                 y3="2.591722"
                                 z3="-0.01387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.007401"
                                 y3="0.649019"
                                 z3="-0.155009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.89287"
                                 y3="1.304955"
                                 z3="-0.124278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.867116"
                                 y3="-0.203438"
                                 z3="-0.281117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.272457"
                                 y3="0.28609"
                                 z3="-0.192475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.17873"
                                 y3="-1.142805"
                                 z3="-0.439754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.100618"
                                 y3="-0.417585"
                                 z3="0.897608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.258128"
                                 y3="-0.477789"
                                 z3="-1.537265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.776661"
                                 y3="-0.880313"
                                 z3="0.813978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.931738"
                                 y3="-0.944083"
                                 z3="-1.615448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.246108"
                                 y3="-0.119858"
                                 z3="-1.146436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.674839"
                                 y3="1.171119"
                                 z3="0.845605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.25676"
                                 y3="-0.901719"
                                 z3="-0.413551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2034"
                                 y3="0.508916"
                                 z3="-0.29312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.493393"
                                 y3="-1.592488"
                                 z3="-0.437855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.576207"
                                 y3="0.343536"
                                 z3="-1.06564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.004894"
                                 y3="1.634173"
                                 z3="0.927675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.634647"
                                 y3="0.540353"
                                 z3="-0.222672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.9629"
                                 y3="1.223019"
                                 z3="-0.027873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.404228"
                                 y3="1.233914"
                                 z3="-0.196433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.691395"
                                 y3="-0.869019"
                                 z3="-0.342549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.547101"
                                 y3="-0.260636"
                                 z3="1.883766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.815638"
                                 y3="-0.298538"
                                 z3="-2.461773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.459546"
                                 y3="-1.157395"
                                 z3="-2.579214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.970976"
                                 y3="-0.828028"
                                 z3="-1.936271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.937325"
                                 y3="1.525796"
                                 z3="1.574774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.241993"
                                 y3="1.029824"
                                 z3="-0.276992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.488866"
                                 y3="-2.681953"
                                 z3="-0.527941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.312591"
                                 y3="0.010631"
                                 z3="-1.805317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.2913"
                                 y3="2.322178"
                                 z3="1.73064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.40584"
                                 y3="2.322896"
                                 z3="-0.102632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.663998"
                                 y3="-1.367009"
                                 z3="-0.356925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.995689"
                                 y3="1.582353"
                                 z3="0.035522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C18H12ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.6504999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12ClNO3/c19-17-12-14(13-4-2-1-3-5-13)6-11-18(17)23-16-9-7-15(8-10-16)20(21)22/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,19,13,14,10,22,23,16,17,12,9,7,6,20,15,11,8,1,5,3,4,2/E:(2,3)(4,5)(7,8)(9,10)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:35ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s2;s6;s6;s1s8s9;s8s10;s7;s7;s2;s15;s15;s13;s14;s5;s18s19;s16s20;s17s20;s9;s10;s12;s13;s14;s16;s17;s18;s19;s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6253876 0.0846991 0.0834786</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= 13861 NPrTT= 71394 LenC2= 10964 LenP2D= 34560.</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= 262 RedAO= T EigKep= 4.92D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35.</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">-1431.73599919279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1431.38003626208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.355962930712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.23436807615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.145668185928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.23450274441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134668252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1400.73053877531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">19.503963969093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.04073452172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">85.689804253594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.84937067671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-102.808636154996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.89491776978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">44.954452906931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.47008955747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-54.575171787686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1431.72658451509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.256494957623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1431.69112751216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035457002932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1431.98378632803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292658815868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.16357690276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179790574727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.15871864384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004858258914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.13031131813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028407325711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.17931543103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049004112898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18162045707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002305026040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18174608005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125622978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18174986857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003788519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175056612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000697557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175060995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175064562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175067657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175079512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175116964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175140337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175143895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175144319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175144432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175144443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.18175144443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1432.18175144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">31</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.426223293489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.942899590392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.292070945870e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845547.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228124 IEndB=      228124 NGot=   939524096 MDV=   345774142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774142 LenY=   345705057</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523480 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=602628085.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 9.90D+02 1.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.33D+02 5.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.42D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.84D-03 4.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.47D-07 5.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.60D-11 6.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.28D-14 1.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 108 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 245.22 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">401.846 19.546 171.738 -15.912 21.057 162.062</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">685.581 55.124 403.509 -40.007 68.340 333.938</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">PT3347.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T06:15:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-100.72473 -18.83507 -18.79408 -18.79395 -14.20583 -10.00539 -10.00114 -9.99271 -9.97370 -9.95017 -9.94438 -9.94298 -9.94223 -9.94184 -9.93964 -9.93844 -9.93724 -9.93683 -9.92450 -9.92443 -9.92400 -9.92387 -9.92347 -9.20357 -7.02961 -7.01556 -7.01499 -1.10278 -1.01853 -0.94716 -0.83656 -0.81969 -0.80139 -0.78243 -0.75020 -0.72655 -0.71493 -0.70009 -0.69103 -0.68138 -0.64318 -0.60108 -0.58980 -0.58375 -0.55826 -0.55417 -0.53826 -0.52432 -0.49410 -0.48684 -0.46652 -0.46403 -0.46296 -0.45006 -0.43227 -0.42786 -0.42558 -0.41631 -0.41549 -0.41112 -0.41014 -0.39398 -0.39116 -0.38480 -0.38402 -0.36861 -0.35701 -0.35166 -0.34336 -0.32829 -0.32372 -0.31988 -0.31463 -0.31072 -0.28745 -0.26906 -0.26602 -0.25791 -0.25199 -0.24729 -0.24420 -0.23478 -0.23282 -0.22377</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.13255 -0.08814 -0.07466 -0.06655 -0.05513 -0.04269 -0.03982 -0.03181 0.04702 0.05750 0.06140 0.07666 0.07987 0.08345 0.09449 0.10286 0.11315 0.11610 0.12192 0.12614 0.12740 0.13748 0.14094 0.14629 0.15735 0.15998 0.16439 0.17485 0.18265 0.18924 0.19623 0.20037 0.20605 0.20843 0.21688 0.23165 0.24441 0.24905 0.25252 0.26156 0.26709 0.27286 0.27612 0.28333 0.28894 0.30278 0.30610 0.31064 0.31408 0.31760 0.32140 0.32358 0.32710 0.33494 0.34371 0.34652 0.34940 0.35246 0.35480 0.36240 0.36419 0.36922 0.37488 0.37735 0.37898 0.38885 0.38995 0.39139 0.39555 0.40178 0.41385 0.41631 0.42394 0.42566 0.43394 0.44101 0.44980 0.45193 0.45659 0.46878 0.48298 0.48728 0.49664 0.50882 0.52905 0.53248 0.53846 0.54873 0.55434 0.57414 0.58230 0.58845 0.59730 0.60253 0.61118 0.61446 0.61850 0.62455 0.62993 0.64576 0.65461 0.67090 0.67644 0.69111 0.69763 0.71030 0.71507 0.73746 0.75189 0.77291 0.80994 0.81111 0.83026 0.84997 0.86555 0.87502 0.88899 0.89428 0.90346 0.90655 0.91640 0.93459 0.93722 0.95541 0.97253 0.97897 0.98235 1.01795 1.02287 1.03749 1.04995 1.07580 1.11210 1.14192 1.15272 1.16955 1.18523 1.18873 1.20833 1.23987 1.24531 1.29549 1.30958 1.33784 1.38485 1.42149 1.45671 1.46820 1.54572 1.74761 1.78669 5.87060 5.89370 5.90552 8.85228 22.22257 22.25767 22.39922 22.49557 22.50827 22.53796 22.54311 22.54558 22.58469 22.59001 22.60765 22.66099 22.67201 22.68289 22.68588 22.73994 22.74768 22.76967 31.35028 41.45308 41.54727 41.56019 217.76330</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.010406 -0.278550 -0.216340 -0.216280 0.021387 0.387812 0.334052 0.412083 -0.381004 -0.391347 -0.329848 -0.350152 -0.388576 -0.383095 0.357410 -0.293261 -0.342546 -0.232070 -0.234815 0.380758 -0.236077 -0.352372 -0.330165 0.270971 0.250338 0.263989 0.238197 0.239370 0.268193 0.268768 0.230667 0.231189 0.286692 0.290100 0.234929</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.010406 -0.278550 -0.216340 -0.216280 0.021387 0.387812 0.334052 0.412083 -0.110033 -0.141009 -0.329848 -0.086163 -0.150379 -0.143725 0.357410 -0.025068 -0.073778 -0.001404 -0.003626 0.380758 -0.001148 -0.065681 -0.040065</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">3.09549395e+00 -4.78613221e-01 -6.08323974e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.01846457e+02 1.95458079e+01 1.71738358e+02 -1.59116284e+01 2.10571434e+01 1.62062063e+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">-8.0313 -4.8815 -0.7729 -0.0015 -0.0005 0.0007 14.5200 23.4055 31.4764</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
