<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290842</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.45684"
                        y3="-0.57277"
                        z3="-2.09404"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76817"
                        y3="0.59594"
                        z3="2.28361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.54031"
                        y3="-2.28301"
                        z3="0.19863"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.30718"
                        y3="-2.13081"
                        z3="-0.07088"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.24584"
                        y3="0.38648"
                        z3="-0.03316"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86833"
                        y3="1.26904"
                        z3="-0.47687"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.18563"
                        y3="0.62984"
                        z3="-0.13437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56928"
                        y3="0.82398"
                        z3="-0.0640"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63628"
                        y3="-0.11562"
                        z3="0.04904"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.56163"
                        y3="0.35602"
                        z3="1.19744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.09909"
                        y3="0.32252"
                        z3="-1.15483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88186"
                        y3="2.21214"
                        z3="-0.11324"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.96327"
                        y3="0.35616"
                        z3="0.14819"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.82711"
                        y3="-0.17987"
                        z3="1.51976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.19612"
                        y3="2.63672"
                        z3="-0.02035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.34393"
                        y3="-0.21055"
                        z3="-0.82873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.24853"
                        y3="1.7117"
                        z3="0.11613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.7237"
                        y3="-0.46247"
                        z3="0.49844"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.37694"
                        y3="-1.55619"
                        z3="0.04923"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.39379"
                        y3="-3.72958"
                        z3="0.20536"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.78598"
                        y3="2.2615"
                        z3="0.0319"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79914"
                        y3="1.47566"
                        z3="-1.57191"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.06721"
                        y3="-0.62998"
                        z3="-0.16669"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.83763"
                        y3="0.50278"
                        z3="-2.19931"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08565"
                        y3="2.94474"
                        z3="-0.21575"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.77154"
                        y3="-0.37712"
                        z3="0.24742"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.07168"
                        y3="-0.36511"
                        z3="2.56568"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.42458"
                        y3="3.70418"
                        z3="-0.05365"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.27378"
                        y3="2.06355"
                        z3="0.19218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.70804"
                        y3="-0.87864"
                        z3="0.72028"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.8246"
                        y3="0.80455"
                        z3="2.0353"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.73835"
                        y3="-4.02904"
                        z3="1.02962"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.98281"
                        y3="-4.06021"
                        z3="-0.75374"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.42401"
                        y3="-4.06904"
                        z3="0.35273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C15H14ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.61839999999984</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/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/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-11003.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=000290842.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290842</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 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="34">3 0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 10 31 19 20 19 6 8 23 7 21 22 10 11 9 12 13 19 14 16 24 15 25 17 26 18 27 17 28 18 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7236 1.3664 0.9977 1.3799 1.454 1.2202 1.489 1.3942 1.0406 1.5037 1.1183 1.1165 1.4107 1.4036 1.4262 1.4238 1.4118 1.4637 1.4116 1.3929 1.0917 1.3843 1.0868 1.3856 1.0958 1.3881 1.09 1.4078 1.0921 1.4032 1.0866 1.0915 1.0948 1.0946 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 19 6 6 8 5 5 5 7 7 21 6 6 10 5 5 9 8 8 13 2 2 7 7 7 16 8 8 15 9 9 17 10 10 18 12 12 17 1 1 11 13 13 15 14 14 16 3 3 4 3 3 3 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 5 5 5 6 6 6 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">31 20 8 23 23 7 21 22 21 22 22 10 11 11 9 12 12 13 19 19 7 14 14 16 24 24 15 25 25 17 26 26 18 27 27 17 28 28 11 18 18 15 29 29 16 30 30 4 9 9 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">112.834 116.0771 121.1771 114.3471 117.8143 109.6135 109.5936 110.8285 109.7634 110.8753 106.1056 122.0748 119.8408 118.0603 120.1106 121.0052 118.7382 119.2482 121.0529 119.6957 124.1683 113.9386 121.8851 119.6833 120.2354 120.081 120.3431 119.9761 119.6787 121.2506 118.4255 120.3233 119.2319 118.9991 121.7684 120.9793 119.7592 119.2614 119.0535 118.8058 122.1407 119.4167 120.6243 119.9587 118.9815 120.7032 120.3147 120.1158 111.6556 128.2266 109.6294 109.5298 102.3743 110.6272 112.1631 112.1886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">31 31 20 20 19 19 19 8 8 8 23 23 23 6 6 23 23 5 5 21 21 22 22 6 6 11 11 6 6 10 10 5 5 12 12 5 5 9 9 8 8 19 19 8 8 13 13 2 2 7 7 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 28 28 1 1 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">10 10 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">7 14 4 9 32 33 34 7 21 22 7 21 22 9 12 9 12 10 11 10 11 10 11 2 14 2 14 16 24 16 24 13 19 13 19 15 25 15 25 17 26 17 26 3 4 3 4 18 27 18 27 1 18 1 18 17 28 17 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">12.1254 -168.8921 0.1823 179.7121 59.7003 -61.8579 178.929 171.0935 50.5713 -66.2024 -38.1662 -158.6884 84.5379 164.7882 -19.6583 15.018 -169.4285 -61.9624 119.8584 58.4567 -119.7225 175.3613 -2.8179 2.2646 -176.6401 -179.5252 1.5701 176.9458 -2.8668 -1.3059 178.8815 173.8088 -6.8502 -1.8449 177.4961 -174.084 5.394 1.5293 -178.9927 1.0458 -179.2264 -178.3043 1.4235 178.6171 -1.9006 -2.0448 177.4375 -179.8307 0.4618 -0.8222 179.4703 -179.6231 0.3376 0.1898 -179.8495 -0.3787 179.6627 -179.8583 0.1831 0.1182 179.9332 -179.6044 0.2106 -0.1936 -179.9107 179.5055 -0.2116 -0.462 179.7217 179.4968 -0.3195 -179.6045 0.1138 0.4348 -179.847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">176</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 59114 LenC2= 9917 LenP2D= 31571.</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= 236 RedAO= T EigKep= 5.51D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 10 out of a maximum of 176</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="96">0.00384 0.00782 0.00977 0.01093 0.01270 0.01500 0.01670 0.01757 0.01867 0.01954 0.01979 0.02004 0.02028 0.02065 0.02078 0.02087 0.02099 0.02115 0.02120 0.02129 0.02144 0.02165 0.02178 0.02204 0.02784 0.04687 0.06123 0.06462 0.06772 0.09594 0.10149 0.10655 0.13551 0.13943 0.15831 0.15899 0.15990 0.15999 0.15999 0.16001 0.16007 0.16025 0.16029 0.16218 0.17099 0.20918 0.21965 0.22439 0.22574 0.22657 0.23584 0.24146 0.24310 0.24556 0.24905 0.24983 0.25003 0.25315 0.26361 0.28851 0.29238 0.31603 0.31906 0.32361 0.33728 0.34154 0.34267 0.34274 0.34312 0.34572 0.34615 0.34635 0.34819 0.35202 0.35237 0.36334 0.37003 0.38182 0.40011 0.40861 0.41338 0.41985 0.42352 0.42591 0.43938 0.44598 0.45130 0.46021 0.46698 0.46819 0.47531 0.49031 0.49585 0.53080 0.78810 0.89709</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.93300638D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135708 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000097 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">3.45434 2.64084 1.90910 2.63043 2.80092 2.40294 2.80517 2.65549 1.96236 2.87313 2.09400 2.09580 2.69740 2.67042 2.73073 2.69619 2.68753 2.79127 2.67074 2.65866 2.06902 2.65619 2.06562 2.65331 2.06586 2.66566 2.06650 2.67910 2.07100 2.66219 2.06738 2.06650 2.08365 2.08382 2.07641 1.88832 2.01780 2.13864 2.04403 1.97589 1.92865 1.89006 1.94371 1.89805 1.92916 1.87236 2.08542 2.11803 2.07836 2.09957 2.12192 2.06131 2.08842 2.09896 2.09558 2.11680 2.06268 2.10345 2.08678 2.09792 2.09845 2.11048 2.09520 2.07751 2.11802 2.05759 2.10755 2.09656 2.07450 2.11212 2.11136 2.07884 2.09298 2.07691 2.08090 2.12538 2.07637 2.10315 2.10362 2.07560 2.10371 2.10384 2.11333 1.97989 2.18992 1.92393 1.92490 1.82543 1.90492 1.94214 1.94168 0.32321 -2.84273 0.00322 3.13531 1.03885 -1.06584 3.12813 2.96294 0.88570 -1.16900 -0.72998 -2.80722 1.42127 2.88106 -0.29079 0.27152 -2.90032 -0.86974 2.32888 1.20265 -1.88192 -3.02940 0.16922 0.05346 -3.06322 3.13933 0.02265 3.06402 -0.06812 -0.02077 3.13027 3.08263 -0.08204 -0.02974 3.08877 -3.08479 0.05740 0.02719 -3.11380 0.01204 -3.13666 -3.10651 0.02797 3.10143 -0.05016 -0.06333 3.06826 -3.12543 0.01823 -0.00798 3.13568 -3.13776 0.00452 -0.00562 3.13666 -0.00654 3.13779 3.13446 -0.00439 0.00904 3.14080 -3.12525 0.00652 -0.00842 -3.14084 3.13106 -0.00136 -0.01198 3.13944 3.12685 -0.00491 -3.13063 0.00179 0.01027 -3.14050</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">-0.00001 0.00002 -0.00006 0.00026 0.00001 0.00007 0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00006 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00003 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00008 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00008 0.00011 0.00002 0.00014 0.00001 0.00007 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00013 -0.00005 -0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00003 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00002 0.00019 -0.00009 0.00004 0.00011 -0.00001 -0.00004 0.00013 -0.00017 -0.00010 0.00009 0.00008 0.00000 -0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00006 0.00005 0.00007 0.00001 -0.00007 0.00003 -0.00007 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00004 0.00003 0.00008 -0.00005 -0.00004 -0.00004 0.00016 0.00009 0.00012 0.00004 -0.00005 -0.00002 -0.00003 0.00016 0.00022 0.00013 0.00047 0.00053 0.00045 0.00034 0.00017 0.00000 -0.00016 -0.00015 0.00004 -0.00008 0.00012 0.00002 0.00021 -0.00003 0.00004 -0.00022 -0.00015 -0.00003 -0.00001 0.00017 0.00018 -0.00004 0.00005 0.00012 0.00021 0.00005 0.00001 -0.00011 -0.00015 -0.00004 -0.00003 -0.00013 -0.00012 0.00016 0.00008 0.00025 0.00017 0.00011 -0.00001 0.00004 -0.00008 -0.00020 -0.00007 -0.00022 -0.00008 0.00002 0.00001 0.00006 0.00004 -0.00005 0.00005 -0.00006 0.00004 0.00006 -0.00009 0.00019 0.00003 0.00006 -0.00004 0.00008 -0.00002 0.00008 0.00024 -0.00005 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00023 -0.00007 -0.00012 0.00046 -0.00002 -0.00002 0.00022 0.00010 -0.00011 0.00004 -0.00003 -0.00006 -0.00002 -0.00006 -0.00012 0.00003 -0.00005 0.00007 -0.00001 0.00003 0.00003 0.00005 -0.00001 0.00003 0.00000 -0.00015 0.00001 0.00000 -0.00002 0.00008 0.00001 0.00005 0.00003 0.00003 0.00003 -0.00068 -0.00009 -0.00002 -0.00032 0.00009 -0.00009 -0.00002 -0.00022 -0.00011 0.00025 0.00019 -0.00025 0.00024 0.00001 0.00013 -0.00008 -0.00005 0.00009 -0.00014 0.00005 -0.00013 0.00023 -0.00009 0.00018 -0.00027 0.00009 0.00004 -0.00004 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00005 0.00026 0.00005 -0.00032 0.00003 -0.00007 0.00004 0.00020 -0.00002 -0.00018 0.00007 -0.00011 0.00004 0.00012 0.00012 0.00013 -0.00012 -0.00011 -0.00012 -0.00133 -0.00087 0.00021 0.00016 -0.00015 -0.00015 -0.00014 0.00133 0.00153 0.00144 0.00084 0.00103 0.00094 -0.00135 -0.00082 -0.00075 -0.00023 0.00028 0.00018 0.00013 0.00003 0.00044 0.00034 0.00008 -0.00039 0.00018 -0.00029 0.00021 0.00037 0.00012 0.00028 0.00046 0.00057 -0.00004 0.00007 -0.00045 -0.00054 0.00007 -0.00002 -0.00001 0.00001 -0.00012 -0.00010 0.00074 0.00069 0.00086 0.00080 -0.00013 -0.00041 0.00032 0.00005 -0.00028 0.00001 -0.00044 -0.00016 -0.00004 -0.00003 0.00005 0.00006 0.00005 0.00003 0.00002 0.00001 -0.00020 -0.00021 0.00009 0.00008 -0.00002 0.00000 -0.00003 -0.00001 0.00031 0.00033 0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">-0.00014 0.00004 -0.00011 0.00060 -0.00001 0.00005 0.00021 0.00008 -0.00014 0.00004 -0.00003 -0.00008 0.00011 -0.00011 -0.00015 0.00003 -0.00007 0.00012 -0.00001 0.00003 0.00006 0.00008 0.00001 0.00006 0.00000 -0.00021 0.00002 -0.00001 -0.00001 0.00010 0.00002 0.00008 0.00006 0.00006 0.00005 -0.00048 -0.00018 0.00002 -0.00020 0.00008 -0.00012 0.00011 -0.00038 -0.00020 0.00034 0.00027 -0.00025 0.00021 0.00003 0.00018 -0.00011 -0.00006 0.00010 -0.00020 0.00010 -0.00007 0.00024 -0.00016 0.00021 -0.00034 0.00013 0.00006 -0.00005 -0.00001 -0.00005 -0.00002 0.00006 0.00005 0.00000 -0.00004 -0.00010 0.00002 0.00008 0.00030 0.00006 -0.00037 0.00004 -0.00008 0.00004 0.00025 -0.00004 -0.00020 0.00006 -0.00008 0.00001 0.00016 0.00015 0.00020 -0.00018 -0.00014 -0.00017 -0.00116 -0.00078 0.00034 0.00020 -0.00020 -0.00017 -0.00017 0.00149 0.00175 0.00157 0.00131 0.00156 0.00139 -0.00101 -0.00065 -0.00075 -0.00039 0.00012 0.00022 0.00006 0.00015 0.00046 0.00055 0.00004 -0.00035 -0.00004 -0.00044 0.00018 0.00036 0.00028 0.00046 0.00042 0.00062 0.00008 0.00028 -0.00040 -0.00052 -0.00005 -0.00017 -0.00005 -0.00002 -0.00024 -0.00022 0.00091 0.00076 0.00111 0.00097 -0.00002 -0.00042 0.00036 -0.00004 -0.00047 -0.00006 -0.00066 -0.00024 -0.00001 -0.00002 0.00011 0.00010 -0.00001 0.00008 -0.00004 0.00005 -0.00013 -0.00030 0.00028 0.00011 0.00004 -0.00004 0.00005 -0.00003 0.00040 0.00057 -0.00002 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">3.45420 2.64089 1.90900 2.63102 2.80092 2.40299 2.80538 2.65557 1.96222 2.87318 2.09397 2.09572 2.69751 2.67031 2.73058 2.69623 2.68746 2.79139 2.67073 2.65869 2.06908 2.65627 2.06562 2.65337 2.06586 2.66545 2.06652 2.67909 2.07099 2.66229 2.06741 2.06657 2.08371 2.08388 2.07646 1.88783 2.01762 2.13866 2.04382 1.97597 1.92853 1.89017 1.94333 1.89784 1.92950 1.87264 2.08516 2.11824 2.07839 2.09975 2.12181 2.06125 2.08852 2.09876 2.09568 2.11673 2.06291 2.10329 2.08699 2.09758 2.09858 2.11055 2.09514 2.07750 2.11798 2.05757 2.10762 2.09661 2.07450 2.11208 2.11126 2.07886 2.09306 2.07721 2.08096 2.12501 2.07641 2.10307 2.10367 2.07585 2.10367 2.10363 2.11340 1.97981 2.18993 1.92409 1.92504 1.82564 1.90474 1.94200 1.94152 0.32204 -2.84351 0.00356 3.13551 1.03865 -1.06601 3.12796 2.96443 0.88745 -1.16743 -0.72867 -2.80566 1.42265 2.88005 -0.29144 0.27078 -2.90072 -0.86961 2.32909 1.20270 -1.88177 -3.02894 0.16977 0.05351 -3.06358 3.13929 0.02221 3.06420 -0.06776 -0.02049 3.13073 3.08305 -0.08142 -0.02966 3.08905 -3.08519 0.05688 0.02715 -3.11398 0.01199 -3.13668 -3.10676 0.02775 3.10234 -0.04939 -0.06223 3.06922 -3.12545 0.01782 -0.00762 3.13564 -3.13823 0.00446 -0.00628 3.13642 -0.00655 3.13777 3.13457 -0.00429 0.00903 3.14088 -3.12528 0.00657 -0.00855 -3.14114 3.13134 -0.00125 -0.01194 3.13940 3.12690 -0.00495 -3.13023 0.00236 0.01025 -3.14034</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">0.000255 0.000031 0.005795 0.001357</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">-3.739967e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 10 31 19 20 19 6 8 23 7 21 22 10 11 9 12 13 19 14 16 24 15 25 17 26 18 27 17 28 18 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.828 1.3975 1.0103 1.392 1.4822 1.2716 1.4844 1.4052 1.0384 1.5204 1.1081 1.1091 1.4274 1.4131 1.445 1.4268 1.4222 1.4771 1.4133 1.4069 1.0949 1.4056 1.0931 1.4041 1.0932 1.4106 1.0935 1.4177 1.0959 1.4088 1.094 1.0935 1.1026 1.1027 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 19 6 6 8 5 5 5 7 7 21 6 6 10 5 5 9 8 8 13 2 2 7 7 7 16 8 8 15 9 9 17 10 10 18 12 12 17 1 1 11 13 13 15 14 14 16 3 3 4 3 3 3 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 5 5 5 6 6 6 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">31 20 8 23 23 7 21 22 21 22 22 10 11 11 9 12 12 13 19 19 7 14 14 16 24 24 15 25 25 17 26 26 18 27 27 17 28 28 11 18 18 15 29 29 16 30 30 4 9 9 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.1927 115.6114 122.5351 117.1142 113.2101 110.5036 108.2924 111.3662 108.7502 110.533 107.2786 119.4856 121.3541 119.0811 120.2966 121.5773 118.1043 119.6574 120.2616 120.0678 121.2838 118.1827 120.5187 119.5636 120.2021 120.232 120.9217 120.0459 119.0324 121.3537 117.8911 120.754 120.1241 118.8602 121.0156 120.9718 119.1088 119.9192 118.998 119.2269 121.7751 118.9675 120.5014 120.5288 118.9232 120.5336 120.541 121.0851 113.4393 125.473 110.2333 110.2886 104.5896 109.1437 111.2766 111.2502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">31 31 20 20 19 19 19 8 8 8 23 23 23 6 6 23 23 5 5 21 21 22 22 6 6 11 11 6 6 10 10 5 5 12 12 5 5 9 9 8 8 19 19 8 8 13 13 2 2 7 7 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 28 28 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 10 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">7 14 4 9 32 33 34 7 21 22 7 21 22 9 12 9 12 10 11 10 11 10 11 2 14 2 14 16 24 16 24 13 19 13 19 15 25 15 25 17 26 17 26 3 4 3 4 18 27 18 27 1 18 1 18 17 28 17 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">18.5185 -162.8762 0.1846 179.6398 59.5217 -61.0679 179.2284 169.7638 50.7469 -66.9787 -41.8249 -160.8418 81.4326 165.0724 -16.6611 15.5572 -166.1763 -49.8323 133.4348 68.9065 -107.8263 -173.5718 9.6953 3.0631 -175.5099 179.8706 1.2977 175.5556 -3.9029 -1.1902 179.3513 176.6218 -4.7005 -1.704 176.9737 -176.7453 3.2889 1.5579 -178.4079 0.6901 -179.7171 -177.9902 1.6026 177.699 -2.8739 -3.6288 175.7983 -179.0737 1.0448 -0.4573 179.6612 -179.7805 0.2591 -0.3222 179.7174 -0.3748 179.7823 179.5914 -0.2516 0.5178 179.9548 -179.0634 0.3736 -0.4825 -179.9568 179.3965 -0.0779 -0.6864 179.8767 179.1552 -0.2816 -179.3717 0.1026 0.5886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.45684"
                                 y3="-0.57277"
                                 z3="-2.094043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.768167"
                                 y3="0.59594"
                                 z3="2.283608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.540311"
                                 y3="-2.283009"
                                 z3="0.198628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.30718"
                                 y3="-2.130812"
                                 z3="-0.070877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.245839"
                                 y3="0.386479"
                                 z3="-0.033156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.868327"
                                 y3="1.269044"
                                 z3="-0.476866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.185635"
                                 y3="0.629841"
                                 z3="-0.134374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.569275"
                                 y3="0.823979"
                                 z3="-0.064003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.636283"
                                 y3="-0.115616"
                                 z3="0.049035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.561631"
                                 y3="0.356019"
                                 z3="1.197436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.099094"
                                 y3="0.322519"
                                 z3="-1.154826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.881863"
                                 y3="2.212136"
                                 z3="-0.113242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.963269"
                                 y3="0.35616"
                                 z3="0.148188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.827108"
                                 y3="-0.179867"
                                 z3="1.519763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.196115"
                                 y3="2.636718"
                                 z3="-0.020346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.343933"
                                 y3="-0.210549"
                                 z3="-0.828734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.248527"
                                 y3="1.7117"
                                 z3="0.116127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.723701"
                                 y3="-0.462466"
                                 z3="0.498443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.376935"
                                 y3="-1.556193"
                                 z3="0.049233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.393785"
                                 y3="-3.729584"
                                 z3="0.205359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.785975"
                                 y3="2.261503"
                                 z3="0.031904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.799135"
                                 y3="1.475657"
                                 z3="-1.571911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.067206"
                                 y3="-0.629984"
                                 z3="-0.166694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.837634"
                                 y3="0.50278"
                                 z3="-2.19931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.085646"
                                 y3="2.944743"
                                 z3="-0.215754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.77154"
                                 y3="-0.377115"
                                 z3="0.24742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.071681"
                                 y3="-0.365105"
                                 z3="2.565675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.424582"
                                 y3="3.704179"
                                 z3="-0.053652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.273777"
                                 y3="2.063547"
                                 z3="0.192178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.708036"
                                 y3="-0.878636"
                                 z3="0.720281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.824603"
                                 y3="0.804545"
                                 z3="2.035303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.738345"
                                 y3="-4.02904"
                                 z3="1.029617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.982813"
                                 y3="-4.060206"
                                 z3="-0.753741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.424009"
                                 y3="-4.06904"
                                 z3="0.352731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.842604 0.000000 9.440868 6.388695 0.000000 7.229984 4.736722 2.254478 0.000000 6.139052 3.076929 4.246579 2.732146 0.000000 5.202114 2.980436 5.701707 4.056683 1.489015 0.000000 3.998419 2.453990 6.432888 4.452527 2.445718 1.503723 0.000000 7.445687 4.086783 3.688812 2.966400 1.394217 2.512059 3.760584 0.000000 8.384534 4.989871 2.353133 2.417004 2.443988 3.804753 4.882647 1.426227 0.000000 4.480928 1.366352 6.722781 4.770812 3.065481 2.550329 1.410698 4.344491 5.344116 0.000000 2.691215 3.697155 7.259636 5.158394 3.528571 2.516319 1.403630 4.820272 5.876716 2.413115 0.000000 8.095421 4.656146 4.801462 4.381010 2.452756 2.930049 4.364475 1.423768 2.452328 4.990760 5.428212 0.000000 9.727742 6.121019 2.673322 3.645247 3.721974 4.956649 6.161474 2.448487 1.411841 6.608725 7.181640 2.800936 0.000000 3.983716 2.329071 7.774797 5.718150 4.395589 3.852305 2.467029 5.712878 6.628921 1.411560 2.817059 6.401620 7.928336 0.000000 9.459105 5.840982 4.936612 5.128350 3.710508 4.312613 5.744893 2.436091 2.809549 6.311594 6.802369 1.384254 2.412027 7.722095 0.000000 1.723593 4.119668 8.216561 6.016381 4.696317 3.793790 2.417983 6.051536 7.035830 2.757347 1.392882 6.718770 8.383623 2.404888 8.100169 0.000000 10.212630 6.491803 4.057841 4.842664 4.219005 5.170085 6.529289 2.828230 2.437810 7.027471 7.585030 2.429845 1.385600 8.412140 1.407783 8.855404 0.000000 2.696413 3.611401 8.467477 6.283234 5.069481 4.337426 2.834673 6.447700 7.381845 2.415172 2.447212 7.152701 8.732484 1.388105 8.520421 1.403241 9.239807 0.000000 8.181001 5.177449 1.379864 1.220241 2.884845 4.334798 5.062559 2.516020 1.463736 5.418889 5.913223 3.804182 2.486633 6.522797 4.272751 6.910257 3.766491 7.198407 0.000000 9.674001 7.048051 1.453993 2.643161 5.187333 6.604340 7.088719 4.912874 3.695810 7.289948 7.773488 6.139336 4.125637 8.152880 6.373368 8.563016 5.508731 8.755201 2.404576 0.000000 5.862571 2.967991 6.276714 4.866651 2.141165 1.118304 2.156158 2.760956 4.166874 2.853470 3.243225 2.672240 5.118513 4.174027 4.000070 4.417104 5.065134 4.810754 4.957732 7.307093 0.000000 5.114967 4.071603 6.007759 4.438050 2.155469 1.116512 2.168940 2.882332 4.118460 3.468323 2.606434 3.139724 5.185798 4.633339 4.440432 3.995147 5.327671 4.841994 4.680560 6.916198 1.786043 0.000000 5.850900 3.297797 3.863730 1.949154 1.040644 2.139564 2.581375 2.093028 2.628929 3.121512 3.450960 3.372460 4.031245 4.267602 4.525796 4.480220 4.800720 4.839758 2.497866 4.562025 3.021267 2.675613 0.000000 2.833395 4.609663 7.361312 5.352151 3.770087 2.726196 2.169149 4.907500 5.949894 3.411100 1.091697 5.435736 7.196147 3.908525 6.760747 2.157835 7.552246 3.430280 6.040451 7.907333 3.504387 2.344269 3.721932 0.000000 7.661918 4.461831 5.790206 5.082453 2.698765 2.587307 4.008326 2.180497 3.440986 4.690547 5.026924 1.086823 3.887664 6.075390 2.141762 6.309670 3.410917 6.772567 4.689997 7.074707 2.007764 2.747685 3.717297 5.028897 0.000000 10.494784 6.918140 2.269524 3.895967 4.598235 5.919673 7.040029 3.434256 2.160338 7.430707 8.025127 3.896733 1.095829 8.694510 3.411283 9.180289 2.157297 9.498942 2.676497 3.624779 6.155869 6.146149 4.729291 8.041159 4.983481 0.000000 4.865672 2.511841 8.199005 6.245100 5.095074 4.710518 3.440545 6.336364 7.168856 2.161562 3.906518 7.018793 8.421692 1.089982 8.277639 3.408815 8.918479 2.169806 7.023946 8.521971 4.910695 5.587269 4.966527 4.998117 6.729745 9.142046 0.000000 10.066536 6.487571 5.993618 6.207319 4.594775 4.953591 6.397859 3.426051 3.901640 6.972097 7.430112 2.147027 3.397080 8.375468 1.092144 8.733594 2.162795 9.168438 5.364668 7.438338 4.451677 5.011108 5.483587 7.353105 2.464476 4.308352 8.922662 0.000000 11.283754 7.491123 4.679476 5.778904 5.305044 6.229309 7.602958 3.914779 3.424269 8.082067 8.657400 3.408877 2.152797 9.466863 2.165726 9.935498 1.086608 10.316206 4.638388 6.090559 6.065103 6.351211 5.873013 8.599430 4.299227 2.492413 9.943311 2.484276 0.000000 2.842019 4.487865 9.368901 7.169877 6.133255 5.428487 3.925971 7.514869 8.405976 3.413490 3.430070 8.237366 9.766583 2.159940 9.601570 2.169462 10.305726 1.091478 8.141016 9.551764 5.878862 5.907127 5.848245 4.321057 7.851656 10.502220 2.519296 10.247238 11.381369 0.000000 6.356580 0.997740 5.653215 4.194856 2.366252 2.555125 2.567183 3.184041 4.095081 1.980016 3.947478 3.731289 5.165847 3.201544 4.873266 4.649603 5.499347 4.378381 4.446055 6.457694 2.477464 3.669201 2.775245 4.698436 3.646472 5.992467 3.491832 5.552223 6.494031 5.330131 0.000000 9.426776 6.578114 2.093398 2.619655 5.180626 6.583864 6.877909 5.110237 4.035696 6.880890 7.601549 6.402497 4.637600 7.626372 6.763454 8.257906 6.005931 8.287625 2.684538 1.094841 7.279230 7.041548 4.485502 7.877494 7.274339 4.252325 7.884183 7.838818 6.652017 9.020093 6.088477 0.000000 9.229646 7.312797 2.091946 2.645111 5.270984 6.580946 7.006640 5.131188 4.040337 7.351938 7.507246 6.400360 4.612923 8.160936 6.740338 8.276877 5.972738 8.596630 2.698506 1.094569 7.401689 6.754133 4.540023 7.535789 7.277224 4.215095 8.627756 7.808390 6.606333 9.371552 6.777978 1.800306 0.000000 10.762982 7.989579 1.998644 3.694698 6.120267 7.562552 8.124294 5.680212 4.349455 8.312270 8.840565 6.792114 4.453820 9.196117 6.827452 9.651975 5.788241 9.834084 3.255307 1.094674 8.205037 7.856790 5.574822 8.952425 7.788517 3.709741 9.528536 7.847734 6.193263 10.628834 7.357364 1.816931 1.816977 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5200127 0.1407882 0.1274082</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-10.03042 -9.97215 -9.96621 -9.95626 -9.95324 -9.94939 -9.92592 -9.92333 -9.91811 -9.91810 -9.91603 -9.91293 -9.91184 -9.90928 -9.90356 -9.18244 -7.00769 -6.99424 -6.99386 -1.03253 -0.98384 -0.94891 -0.87248 -0.82740 -0.78991 -0.77044 -0.72258 -0.71519 -0.68100 -0.66627 -0.65954 -0.63151 -0.58835 -0.57030 -0.55517 -0.54496 -0.52746 -0.50158 -0.49199 -0.46817 -0.45980 -0.44721 -0.43689 -0.42957 -0.42330 -0.42036 -0.40767 -0.40469 -0.39538 -0.38519 -0.37958 -0.37783 -0.37605 -0.36858 -0.34965 -0.34194 -0.33773 -0.33491 -0.33359 -0.31999 -0.30394 -0.30349 -0.27883 -0.26828 -0.26778 -0.26244 -0.24139 -0.24047 -0.23722 -0.19308 -0.19098</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08206 -0.04872 -0.03578 -0.03202 0.00756 0.02766 0.04076 0.05154 0.07470 0.08822 0.09346 0.09797 0.11104 0.11502 0.11878 0.12650 0.13299 0.13931 0.14201 0.14870 0.15961 0.16554 0.16696 0.17635 0.17809 0.19467 0.19598 0.20510 0.21147 0.21421 0.21861 0.23143 0.24070 0.24437 0.25350 0.25603 0.26313 0.26978 0.28101 0.28231 0.29083 0.29952 0.30323 0.31116 0.31884 0.33087 0.33470 0.33904 0.34551 0.35133 0.35333 0.36032 0.36679 0.37104 0.37624 0.37855 0.38157 0.39500 0.39770 0.40301 0.40631 0.40869 0.41319 0.41666 0.42398 0.43494 0.44815 0.46387 0.47095 0.48305 0.48493 0.49275 0.50371 0.51217 0.52450 0.53218 0.54032 0.55706 0.59399 0.60289 0.61207 0.62496 0.63246 0.63854 0.66029 0.66828 0.67437 0.68901 0.69554 0.71037 0.72165 0.73351 0.74085 0.75646 0.77398 0.77988 0.80353 0.82313 0.83842 0.84113 0.85889 0.89472 0.90346 0.91700 0.92234 0.93115 0.95245 0.96906 0.97572 0.98348 1.00152 1.00629 1.02252 1.04449 1.05391 1.05471 1.07634 1.08593 1.10907 1.11291 1.14422 1.16266 1.18323 1.19509 1.22029 1.26015 1.28506 1.29291 1.33818 1.34347 1.42173 1.47547 1.56332 1.67389 1.73465 1.75198 5.87741 5.91032 5.91244 8.86560 22.25740 22.31509 22.49984 22.50622 22.51249 22.57160 22.57428 22.60680 22.62299 22.65271 22.67474 22.69672 22.70750 22.78708 22.79003 31.54438 41.51509 41.52864 41.55899 217.78274</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="236">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <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>
                     </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="236">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="236">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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0204 0.8434 -0.1096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1379</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.1931 -110.8914 -127.4412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3280 3.4490 -3.3221</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6845 9.6172 -6.9327 3.3280 3.4490 -3.3221</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.0221 -1.2896 9.9099 -94.1708 -22.0978 52.2861 -38.2074 -3.8741 9.3003 -9.7656</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8179.7132 -1626.4827 -928.5232 -70.9909 566.0963 95.8343 -34.9469 333.7129 -36.1610 -1536.5900 -1606.9080 -473.8005 -54.2723 104.1120 7.6110</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.818958"
                                 y3="-0.148947"
                                 z3="-2.042793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.462406"
                                 y3="0.207288"
                                 z3="2.105524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.548258"
                                 y3="-2.278734"
                                 z3="0.346058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.264664"
                                 y3="-2.061597"
                                 z3="-0.000718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.247074"
                                 y3="0.414928"
                                 z3="-0.06954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.882236"
                                 y3="1.255005"
                                 z3="-0.541205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.211418"
                                 y3="0.596646"
                                 z3="-0.207367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.575503"
                                 y3="0.87291"
                                 z3="-0.055986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.667065"
                                 y3="-0.061141"
                                 z3="0.099513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.450192"
                                 y3="0.129315"
                                 z3="1.120063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.244405"
                                 y3="0.497739"
                                 z3="-1.166572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.888179"
                                 y3="2.261333"
                                 z3="-0.156848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.001433"
                                 y3="0.423582"
                                 z3="0.183757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.710663"
                                 y3="-0.399746"
                                 z3="1.478826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.217576"
                                 y3="2.710217"
                                 z3="-0.073783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.491771"
                                 y3="-0.033743"
                                 z3="-0.791098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.286474"
                                 y3="1.796138"
                                 z3="0.104647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.743589"
                                 y3="-0.479207"
                                 z3="0.52145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.403382"
                                 y3="-1.513882"
                                 z3="0.141554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.339755"
                                 y3="-3.745575"
                                 z3="0.38821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.828774"
                                 y3="2.232704"
                                 z3="-0.022428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.809822"
                                 y3="1.455229"
                                 z3="-1.629627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.168973"
                                 y3="-0.609837"
                                 z3="-0.218217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.077714"
                                 y3="0.840766"
                                 z3="-2.192877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.089214"
                                 y3="2.993175"
                                 z3="-0.301345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.804528"
                                 y3="-0.30801"
                                 z3="0.30585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.865615"
                                 y3="-0.744801"
                                 z3="2.504871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.423618"
                                 y3="3.783791"
                                 z3="-0.151466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.318327"
                                 y3="2.153665"
                                 z3="0.170367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.72121"
                                 y3="-0.888021"
                                 z3="0.791569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.569609"
                                 y3="0.327847"
                                 z3="1.648369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.643784"
                                 y3="-4.008584"
                                 z3="1.20198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.926108"
                                 y3="-4.100685"
                                 z3="-0.570311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.340268"
                                 y3="-4.16227"
                                 z3="0.568973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.026191 0.000000 9.898855 5.863683 0.000000 7.616167 4.125652 2.319958 0.000000 6.403782 2.774228 4.280929 2.678321 0.000000 5.347623 2.905078 5.736186 3.987625 1.484432 0.000000 4.115707 2.462129 6.461266 4.380879 2.469049 1.520397 0.000000 7.724612 3.787356 3.739822 2.951441 1.405223 2.534150 3.800001 0.000000 8.752701 4.598768 2.398959 2.445118 2.472161 3.839310 4.932186 1.445040 0.000000 4.629219 1.397475 6.509930 4.456052 2.961752 2.546660 1.427404 4.259371 5.221505 0.000000 2.795405 3.737178 7.492471 5.314238 3.660706 2.558198 1.413124 4.960410 6.071310 2.448512 0.000000 8.292538 4.534737 4.860143 4.370454 2.471853 2.972478 4.424978 1.426765 2.462980 4.999746 5.520256 0.000000 10.085901 5.795990 2.744854 3.701358 3.762904 5.006701 6.227555 2.478812 1.422178 6.525851 7.370961 2.821202 0.000000 4.112129 2.411619 7.583251 5.450200 4.327218 3.849510 2.466532 5.649677 6.533956 1.413295 2.832139 6.411225 7.863301 0.000000 9.680433 5.737270 5.017495 5.156493 3.753965 4.375453 5.827436 2.464229 2.830816 6.341130 6.917113 1.405594 2.430938 7.751321 0.000000 1.827960 4.198281 8.424676 6.154140 4.814416 3.840840 2.436830 6.178528 7.214075 2.801279 1.406903 6.809802 8.561191 2.428300 8.214493 0.000000 10.512593 6.291071 4.148232 4.901485 4.272568 5.236938 6.615039 2.868365 2.464142 7.013704 7.746998 2.456951 1.404071 8.406217 1.417717 9.011571 0.000000 2.800148 3.707658 8.486683 6.235039 5.104455 4.364261 2.846142 6.487879 7.434420 2.447101 2.459958 7.207704 8.797981 1.410609 8.596911 1.408770 9.321639 0.000000 8.616339 4.665182 1.391963 1.271579 2.900782 4.350653 5.086497 2.534006 1.477076 5.216777 6.136393 3.821875 2.511835 6.356976 4.307238 7.113634 3.808363 7.231464 0.000000 10.135459 6.452522 1.482185 2.700564 5.204228 6.610206 7.072843 4.963899 3.756449 7.005274 7.985876 6.203797 4.226285 7.879874 6.473455 8.746500 5.629144 8.719366 2.432711 0.000000 5.886940 3.005325 6.296608 4.777445 2.112813 1.108099 2.150021 2.762375 4.183000 2.891112 3.186603 2.720427 5.162009 4.181966 4.074753 4.375520 5.135417 4.793333 4.950822 7.299663 0.000000 5.275939 3.991813 6.069487 4.396010 2.152470 1.109052 2.173582 2.916370 4.168699 3.465495 2.656765 3.177749 5.244124 4.638781 4.496174 4.059177 5.394086 4.883001 4.719893 6.952627 1.785473 0.000000 6.276689 2.954465 3.810930 1.831789 1.038435 2.164948 2.668704 2.050166 2.577302 3.032716 3.711773 3.347096 3.989647 4.239773 4.509723 4.731027 4.779829 4.969652 2.437071 4.500495 3.018919 2.686004 0.000000 2.918300 4.635382 7.751192 5.664408 3.967885 2.778441 2.179980 5.120523 6.250679 3.446087 1.094876 5.551893 7.479088 3.926945 6.900441 2.174697 7.773199 3.447468 6.405963 8.299424 3.421413 2.416226 4.067495 0.000000 7.786425 4.479391 5.853124 5.066743 2.722185 2.639202 4.079994 2.189110 3.461090 4.769643 5.075044 1.093077 3.913969 6.141640 2.159115 6.367847 3.438052 6.837837 4.715587 7.138009 2.082016 2.781357 3.719603 5.057079 0.000000 10.881171 6.540552 2.337431 3.962283 4.629681 5.958172 7.092623 3.457182 2.161543 7.313355 8.222079 3.914168 1.093204 8.596091 3.431069 9.364811 2.176305 9.552085 2.691955 3.737539 6.188465 6.194838 4.674838 8.348238 5.007002 0.000000 4.985161 2.615601 7.872670 5.859325 4.988665 4.709389 3.448489 6.227418 6.994930 2.164531 3.925468 7.016248 8.285115 1.093545 8.292057 3.429443 8.869837 2.185254 6.743669 8.087166 4.947239 5.592144 4.869428 5.020323 6.811581 8.955326 0.000000 10.220996 6.462090 6.084183 6.233167 4.631024 5.008697 6.474153 3.449330 3.926686 7.033750 7.502740 2.162287 3.425968 8.429580 1.095924 8.811134 2.181945 9.237383 5.402971 7.549148 4.528285 5.052640 5.468193 7.422673 2.469207 4.342683 8.983162 0.000000 11.586164 7.315159 4.776000 5.850631 5.366411 6.305625 7.698314 3.962361 3.455368 8.083922 8.823258 3.447401 2.174299 9.473892 2.186896 10.096890 1.094013 10.406605 4.684937 6.226012 6.150632 6.425107 5.856943 8.820551 4.337359 2.518370 9.909379 2.520082 0.000000 2.930766 4.589509 9.383795 7.127933 6.169246 5.457519 3.939638 7.553889 8.457295 3.441284 3.448073 8.289796 9.829523 2.180145 9.674609 2.178565 10.384138 1.093543 8.174547 9.509437 5.859816 5.956068 5.982584 4.345537 7.914545 10.552891 2.529654 10.312276 11.467742 0.000000 6.434879 1.010253 5.044513 3.434165 1.904145 2.398247 2.492297 2.793461 3.609200 1.963445 3.886810 3.610803 4.800904 3.228678 4.794191 4.633044 5.302876 4.398112 3.808036 5.784799 2.547000 3.474759 2.215603 4.616150 3.695544 5.575664 3.570410 5.579321 6.339234 5.362036 0.000000 9.851058 5.954055 2.131445 2.671930 5.189262 6.570912 6.838668 5.152930 4.098571 6.563346 7.783814 6.459815 4.745955 7.312958 6.862879 8.407607 6.131669 8.215406 2.721366 1.102620 7.246483 7.056816 4.437694 8.232666 7.328117 4.377912 7.397437 7.947395 6.796376 8.937532 5.415699 0.000000 9.708791 6.706547 2.132207 2.691229 5.274349 6.571739 6.970711 5.179316 4.102887 7.046621 7.718566 6.459374 4.711044 7.870365 6.835195 8.462487 6.089227 8.551684 2.733412 1.102710 7.383166 6.778459 4.462262 7.943333 7.332760 4.322094 8.175953 7.911253 6.737077 9.324808 6.062547 1.796998 0.000000 11.231115 7.424625 2.055402 3.767853 6.173547 7.606176 8.134775 5.778195 4.454129 8.051816 9.069458 6.913916 4.614460 8.933192 6.993186 9.843751 5.976714 9.802228 3.308802 1.098789 8.244055 7.931807 5.535264 9.364008 7.907414 3.891027 9.097434 8.031138 6.403633 10.583175 6.740411 1.817244 1.817033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5411405 0.1362411 0.1226706</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 59114 LenC2= 9887 LenP2D= 31490.</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= 236 RedAO= T EigKep= 5.94D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34.</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">-1318.96669778557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.99599930601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029301520444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.20368780218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207688496166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.14764626502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056041537163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29128514896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143638883941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29802458108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006739432122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29894984675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000925265674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29914653557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196688815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29916011650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013580930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917718960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017073103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917659675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000592850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917756135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000964595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917767624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917770519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917770892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917770902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917770911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.29917770910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1319.29917771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.314789028743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.227188254480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.028619924695e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 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">-1.18832490e+00 3.31826820e-01 -4.31161449e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 8 8 8 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031445526 -0.010366828 -0.036000432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025634788 0.009839950 0.018520780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016058610 0.007260848 0.001913070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065460828 -0.025758661 -0.007214067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012815100 0.002514606 -0.005240472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008212128 0.004937545 0.002604396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000501308 0.002074049 -0.005850614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008812706 -0.003367108 0.004526124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031895 0.001674623 0.000104326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011046107 -0.005071350 0.000176844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105722 0.001291395 -0.002063954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011102223 -0.003105639 -0.001609520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008199533 -0.011528123 0.000399230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351797 0.001085900 0.002347467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009237592 0.010163515 -0.000514090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013779991 0.003949695 0.019914216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007856044 0.008478428 0.000830061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008262341 -0.002741777 -0.001221210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047371143 0.023991171 0.005580200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005536468 -0.001241489 0.000850999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032876 -0.005966758 -0.001428535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400735 -0.001095702 0.003791478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007406636 0.006057295 0.002915991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510950 0.000752697 -0.001872104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198730 0.003032620 -0.000666701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336766 0.000891060 -0.000524624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426683 -0.000069693 0.002038523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319648 0.002834246 -0.000187136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061432 0.001309367 0.000412598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001742402 -0.000689002 -0.000211457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984569 -0.003399983 -0.001821838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003048474 -0.005159755 0.002657295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002268224 -0.005529131 -0.003340042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931401 -0.007048011 0.000183197</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065460828</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011738660</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31661771683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666280954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045092705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666093687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001872665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666328033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002343462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666328362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666332233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666332396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666332405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31666332405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1319.31666332</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.313868956558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.201651205767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.016363243608e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 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"/>
                  </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="236">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-100.697393 -18.817529 -18.778842 -18.772312 -14.033430 -10.041214 -9.975266 -9.970778 -9.961081 -9.958958 -9.958358 -9.936321 -9.929911 -9.927307 -9.923336 -9.923010 -9.920554 -9.920409 -9.914717 -9.912429 -9.176410 -7.002160 -6.988360 -6.988206 -1.019233 -0.962897 -0.939655 -0.875997 -0.806748 -0.788731 -0.758227 -0.721254 -0.714048 -0.682524 -0.667600 -0.660277 -0.632239 -0.591869 -0.565150 -0.555674 -0.542394 -0.528839 -0.496082 -0.491750 -0.472194 -0.457327 -0.447494 -0.433299 -0.431983 -0.423529 -0.419896 -0.408612 -0.405475 -0.397439 -0.388727 -0.382454 -0.376586 -0.374719 -0.362175 -0.345016 -0.343345 -0.338911 -0.332058 -0.325912 -0.321186 -0.311120 -0.301456 -0.279810 -0.267436 -0.264478 -0.261400 -0.245109 -0.243418 -0.236512 -0.200104 -0.194171 -0.094273 -0.050945 -0.043474 -0.035420 -0.011218 -0.007020 0.033260 0.060008 0.073263 0.085122 0.087443 0.092175 0.101887 0.115456 0.119640 0.121825 0.132283 0.136064 0.141704 0.148594 0.153101 0.154279 0.164539 0.166645 0.173402 0.183325 0.184881 0.196810 0.202501 0.213611 0.218594 0.222225 0.234401 0.237775 0.244984 0.248657 0.258827 0.264638 0.272844 0.281543 0.284228 0.291028 0.298078 0.307046 0.311299 0.322896 0.331410 0.336413 0.341552 0.345265 0.352143 0.356744 0.359019 0.364325 0.372697 0.373013 0.382216 0.386689 0.390283 0.397837 0.398949 0.406465 0.408190 0.415195 0.420191 0.427290 0.436501 0.451733 0.460961 0.463016 0.478920 0.490183 0.494312 0.504306 0.513326 0.522789 0.536756 0.557951 0.584621 0.592545 0.605263 0.611020 0.614887 0.626972 0.652740 0.660248 0.662075 0.691000 0.701161 0.704870 0.709016 0.728162 0.737777 0.764782 0.770618 0.785451 0.812157 0.818089 0.833260 0.852371 0.867665 0.895289 0.896564 0.917480 0.918686 0.932214 0.938068 0.965866 0.973070 0.995301 1.006077 1.016714 1.020342 1.039347 1.041166 1.059614 1.069293 1.081985 1.110764 1.124108 1.141109 1.169059 1.180194 1.184059 1.207852 1.256023 1.278552 1.293596 1.330942 1.349549 1.410728 1.470060 1.541790 1.671423 1.728042 1.748583 5.881220 5.912404 5.915419 8.817535 22.250390 22.307802 22.486747 22.500259 22.502444 22.564099 22.571268 22.591420 22.614523 22.641908 22.660829 22.683102 22.688208 22.763984 22.771241 31.533959 41.501072 41.535521 41.554193 217.720055</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">137.016905 29.115966 29.116364 29.117137 22.045839 15.956262 15.956128 15.955804 15.956456 15.957601 15.958466 15.953294 15.954287 15.955730 15.954398 15.954158 15.955189 15.954411 15.955546 15.954492 21.398099 20.479121 20.497624 20.497429 2.474544 2.522085 2.777563 1.869648 1.858261 1.592895 2.308774 1.639857 1.646559 1.701698 1.782294 1.960166 1.652401 1.561653 1.494566 1.523909 1.718564 1.684018 1.443697 1.500356 1.547864 1.270349 1.524963 1.346367 1.897673 1.275369 1.699190 1.319124 1.404836 1.321939 1.609757 1.393112 1.300961 1.401324 1.423088 1.465434 1.680574 1.307337 1.764884 1.536347 1.617370 2.048594 1.737818 1.620478 2.235729 2.382511 2.091523 1.328566 2.318634 1.287918 1.576233 1.868398 1.834974 1.446287 1.530617 1.698775 2.658371 1.863378 2.047015 1.626503 1.380754 1.748464 1.428390 1.534806 1.698549 1.354448 1.468096 1.463585 1.453261 1.445854 1.355794 1.513555 1.518300 1.617126 1.379678 1.105751 1.715934 1.871980 1.803498 1.236693 1.514357 1.591596 1.234242 1.600909 1.463011 1.400365 1.493740 1.470025 1.472934 1.502142 1.428902 1.471767 1.465424 1.795312 1.587536 1.466387 1.541470 1.969286 1.574204 1.787617 1.893636 1.502658 1.722934 2.014358 1.810844 1.815710 1.587982 1.952631 2.089857 1.926585 1.824834 1.940480 1.837687 2.000819 2.091264 1.951807 1.982458 2.075597 2.111174 2.035394 1.919606 2.089188 1.900542 2.145381 1.940445 1.998819 2.073384 2.196484 2.262956 2.331800 2.278475 2.240381 2.329819 3.312837 2.905921 2.226126 2.935433 2.265550 2.818716 2.975445 2.805460 2.306267 2.700809 2.475039 2.580852 2.594071 2.600019 2.923286 2.610118 2.668891 2.807324 2.702870 2.762800 2.641949 2.854318 2.875081 2.826135 2.892429 2.791826 2.800011 2.900812 2.926054 2.977547 2.878616 2.833484 2.701642 2.702938 2.896791 2.640540 3.050171 2.935122 3.047788 2.850786 2.770912 2.831039 3.021373 3.088243 2.836523 2.854377 2.911603 2.842141 2.797943 2.961976 2.969311 3.951158 5.021774 5.361083 5.219466 16.519405 16.516331 16.579828 34.863316 57.410539 57.408258 57.406248 57.392005 57.407247 57.402897 57.407190 57.404912 57.402312 57.393116 57.395900 57.396892 57.395503 57.381667 57.383173 80.071477 105.848557 105.843342 105.841454 561.925978</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.313868956558D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3205.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T22:37:18.000+02:00</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.023184 -0.411587 -0.285847 -0.271932 -0.456137 -0.547501 0.381044 0.311759 0.054808 0.096829 -0.397002 -0.343491 -0.303719 -0.324283 -0.238647 -0.170240 -0.258681 -0.198984 0.199892 -0.499492 0.222182 0.246732 0.361354 0.261187 0.236085 0.275818 0.261148 0.231152 0.237134 0.255534 0.386254 0.240919 0.239670 0.231225</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="71">-10.04121 -9.97527 -9.97078 -9.96108 -9.95896 -9.95836 -9.93632 -9.92991 -9.92731 -9.92334 -9.92301 -9.92055 -9.92041 -9.91472 -9.91243 -9.17641 -7.00216 -6.98836 -6.98821 -1.01923 -0.96290 -0.93965 -0.87600 -0.80675 -0.78873 -0.75823 -0.72125 -0.71405 -0.68252 -0.66760 -0.66028 -0.63224 -0.59187 -0.56515 -0.55567 -0.54239 -0.52884 -0.49608 -0.49175 -0.47219 -0.45733 -0.44749 -0.43330 -0.43198 -0.42353 -0.41990 -0.40861 -0.40548 -0.39744 -0.38873 -0.38245 -0.37659 -0.37472 -0.36218 -0.34502 -0.34335 -0.33891 -0.33206 -0.32591 -0.32119 -0.31112 -0.30146 -0.27981 -0.26744 -0.26448 -0.26140 -0.24511 -0.24342 -0.23651 -0.20010 -0.19417</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09427 -0.05095 -0.04347 -0.03542 -0.01122 -0.00702 0.03326 0.06001 0.07326 0.08512 0.08744 0.09217 0.10189 0.11546 0.11964 0.12183 0.13228 0.13606 0.14170 0.14859 0.15310 0.15428 0.16454 0.16664 0.17340 0.18333 0.18488 0.19681 0.20250 0.21361 0.21859 0.22222 0.23440 0.23777 0.24498 0.24866 0.25883 0.26464 0.27284 0.28154 0.28423 0.29103 0.29808 0.30705 0.31130 0.32290 0.33141 0.33641 0.34155 0.34526 0.35214 0.35674 0.35902 0.36432 0.37270 0.37301 0.38222 0.38669 0.39028 0.39784 0.39895 0.40646 0.40819 0.41520 0.42019 0.42729 0.43650 0.45173 0.46096 0.46302 0.47892 0.49018 0.49431 0.50431 0.51333 0.52279 0.53676 0.55795 0.58462 0.59255 0.60526 0.61102 0.61489 0.62697 0.65274 0.66025 0.66207 0.69100 0.70116 0.70487 0.70902 0.72816 0.73778 0.76478 0.77062 0.78545 0.81216 0.81809 0.83326 0.85237 0.86767 0.89529 0.89656 0.91748 0.91869 0.93221 0.93807 0.96587 0.97307 0.99530 1.00608 1.01671 1.02034 1.03935 1.04117 1.05961 1.06929 1.08198 1.11076 1.12411 1.14111 1.16906 1.18019 1.18406 1.20785 1.25602 1.27855 1.29360 1.33094 1.34955 1.41073 1.47006 1.54179 1.67142 1.72804 1.74858 5.88122 5.91240 5.91542 8.81754 22.25039 22.30780 22.48675 22.50026 22.50244 22.56410 22.57127 22.59142 22.61452 22.64191 22.66083 22.68310 22.68821 22.76398 22.77124 31.53396 41.50107 41.53552 41.55419 217.72006</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="236">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="236">-100.69739 -18.81753 -18.77884 -18.77231 -14.03343 -10.04121 -9.97527 -9.97078 -9.96108 -9.95896 -9.95836 -9.93632 -9.92991 -9.92731 -9.92334 -9.92301 -9.92055 -9.92041 -9.91472 -9.91243 -9.17641 -7.00216 -6.98836 -6.98821 -1.01923 -0.96290 -0.93965 -0.87600 -0.80675 -0.78873 -0.75823 -0.72125 -0.71405 -0.68252 -0.66760 -0.66028 -0.63224 -0.59187 -0.56515 -0.55567 -0.54239 -0.52884 -0.49608 -0.49175 -0.47219 -0.45733 -0.44749 -0.43330 -0.43198 -0.42353 -0.41990 -0.40861 -0.40548 -0.39744 -0.38873 -0.38245 -0.37659 -0.37472 -0.36218 -0.34502 -0.34335 -0.33891 -0.33206 -0.32591 -0.32119 -0.31112 -0.30146 -0.27981 -0.26744 -0.26448 -0.26140 -0.24511 -0.24342 -0.23651 -0.20010 -0.19417 -0.09427 -0.05095 -0.04347 -0.03542 -0.01122 -0.00702 0.03326 0.06001 0.07326 0.08512 0.08744 0.09217 0.10189 0.11546 0.11964 0.12183 0.13228 0.13606 0.14170 0.14859 0.15310 0.15428 0.16454 0.16664 0.17340 0.18333 0.18488 0.19681 0.20250 0.21361 0.21859 0.22222 0.23440 0.23777 0.24498 0.24866 0.25883 0.26464 0.27284 0.28154 0.28423 0.29103 0.29808 0.30705 0.31130 0.32290 0.33141 0.33641 0.34155 0.34526 0.35214 0.35674 0.35902 0.36432 0.37270 0.37301 0.38222 0.38669 0.39028 0.39784 0.39895 0.40646 0.40819 0.41520 0.42019 0.42729 0.43650 0.45173 0.46096 0.46302 0.47892 0.49018 0.49431 0.50431 0.51333 0.52279 0.53676 0.55795 0.58462 0.59255 0.60526 0.61102 0.61489 0.62697 0.65274 0.66025 0.66207 0.69100 0.70116 0.70487 0.70902 0.72816 0.73778 0.76478 0.77062 0.78545 0.81216 0.81809 0.83326 0.85237 0.86767 0.89529 0.89656 0.91748 0.91869 0.93221 0.93807 0.96587 0.97307 0.99530 1.00608 1.01671 1.02034 1.03935 1.04117 1.05961 1.06929 1.08198 1.11076 1.12411 1.14111 1.16906 1.18019 1.18406 1.20785 1.25602 1.27855 1.29360 1.33094 1.34955 1.41073 1.47006 1.54179 1.67142 1.72804 1.74858 5.88122 5.91240 5.91542 8.81754 22.25039 22.30780 22.48675 22.50026 22.50244 22.56410 22.57127 22.59142 22.61452 22.64191 22.66083 22.68310 22.68821 22.76398 22.77124 31.53396 41.50107 41.53552 41.55419 217.72006</array>
                        <matrix cols="236"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="236">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">0.74383 1.22403 0.97454 1.01042 1.08649 0.92923 1.79183 1.80266 1.79312 0.22825 0.22786 0.22814 0.78328 0.91637 0.79982 0.76233 0.98391 0.78742 1.13229 0.85944 0.94637 0.90144 1.01414 1.29408 1.14926 0.21795 0.51503 0.38722 1.13238 0.85930 0.94994 0.89345 1.16002 0.99963 1.26024 0.35877 0.20009 0.46958 1.13250 0.85921 0.96722 0.87724 1.07738 1.25925 1.04770 0.25962 0.42065 0.40811 1.15918 0.83107 0.81312 0.79752 0.93462 1.00827 1.15434 0.13242 0.20848 0.47417 1.17427 0.81418 0.72574 0.69830 0.81657 0.89050 0.94417 0.06258 0.12852 0.26000 1.17430 0.81400 0.74473 0.39553 0.88662 0.82659 0.89824 -0.06286 0.17470 -0.20788 1.17442 0.81390 0.76596 0.35235 0.84496 0.93732 0.77435 -0.08397 -0.09042 0.18081 1.17424 0.81392 0.74339 0.47937 0.91842 0.86903 0.85030 -0.11847 -0.05563 0.25260 1.17444 0.81389 0.76915 0.36374 0.85820 0.83092 0.84473 0.03488 0.15049 0.06831 1.17436 0.81402 0.74935 0.54809 0.88931 0.80183 0.93288 0.04891 0.21926 0.22487 1.17431 0.81412 0.74791 0.52143 0.93328 0.90227 0.80442 0.08965 0.08591 0.26436 1.17441 0.81398 0.75646 0.56576 0.92713 0.94546 0.72993 0.11412 0.05977 0.22109 1.17435 0.81410 0.75147 0.53430 0.88882 0.80327 0.93494 0.03366 0.22783 0.15958 1.17445 0.81408 0.75862 0.54182 0.91646 0.94441 0.73164 -0.01488 0.13263 0.23069 1.17446 0.81401 0.74480 0.64698 0.82926 0.86682 0.84641 0.00614 0.20880 -0.02801 1.17436 0.81418 0.75042 0.52943 0.93266 0.90916 0.77985 0.13165 -0.01740 0.25008 1.17439 0.81410 0.75393 0.52475 0.93127 0.79515 0.88670 0.15725 0.21047 -0.04366 1.17460 0.81381 0.80046 0.25257 0.80352 0.90643 0.74044 0.07430 0.05245 0.17337 1.17437 0.81431 0.75237 0.67309 0.98268 0.66336 0.98119 0.19471 0.05765 0.20353 0.51165 0.25203 0.51290 0.24218 0.46689 0.16242 0.51208 0.22810 0.51678 0.24690 0.51196 0.21460 0.51015 0.23350 0.51552 0.25379 0.51496 0.24916 0.51152 0.23242 0.46024 0.14559 0.50938 0.24424 0.50968 0.24648 0.51289 0.25287</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.073532 -0.417210 -0.283409 -0.308892 -0.513171 -0.514844 0.356029 0.330304 0.072821 0.091258 -0.402882 -0.337652 -0.308111 -0.322299 -0.229913 -0.109677 -0.254381 -0.204346 0.208057 -0.497266 0.236323 0.244921 0.370689 0.259822 0.236318 0.273443 0.256350 0.230695 0.235877 0.256058 0.394164 0.246380 0.243839 0.234237</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.66301573e+00 2.16833558e-01 -1.99038550e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2270 0.5511 -0.5059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.7951 -108.4632 -129.2825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9022 4.5633 -4.8934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9482 12.3838 -8.4356 2.9022 4.5633 -4.8934</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-240.6790 -21.1715 5.7150 -103.2118 -29.5255 62.1646 -40.9897 -9.2020 9.1554 -7.2387</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8699.3109 -1571.6937 -891.5330 -153.5703 690.8312 72.8557 49.3194 419.7266 61.7216 -1566.3949 -1662.9326 -463.0409 -29.6494 126.5782 -1.7248</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">-1319.3166633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.305E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.333E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.9353971,9.2070222,-6.2716251,2.157738,3.3927101,-3.6381015</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6630157 0.2168336 -0.1990385</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.81895795"
                        y3="-0.14894685"
                        z3="-2.0427927">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000588 -0.000009934 0.000014715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000091126 -0.000006624 0.000029689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000231830 -0.000120675 0.000028078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000075449 -0.000016464 0.000005642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000040365 -0.000057266 -0.000017292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037207 0.000057423 -0.000039349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000031141 0.000002266 -0.000116500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023581 -0.000094572 0.000024796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046598 0.000090780 -0.000018363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001418 0.000017453 0.000064357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000882 -0.000036142 0.000116319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012762 -0.000007655 -0.000005022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007255 -0.000038825 0.000006569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000053074 -0.000017994 -0.000084539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043700 0.000032071 -0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000089924 0.000020059 -0.000112664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020293 0.000024055 -0.000005884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000131352 0.000022373 0.000090576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000191998 0.000119525 -0.000035449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000581 0.000071510 0.000003915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021894 -0.000018269 0.000015165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000041650 -0.000024431 0.000021904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014671 0.000050673 0.000020487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000026096 0.000030322 -0.000002350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001079 -0.000000863 0.000005297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003876 -0.000007869 -0.000002904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006172 0.000008190 0.000008412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001167 -0.000004895 -0.000002857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012473 -0.000010480 0.000001292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000024613 0.000006683 -0.000001746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000074001 0.000006476 -0.000011435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014559 -0.000026804 0.000005918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011034 -0.000028540 -0.000006631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000466 -0.000031558 0.000001933</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.46240569"
                        y3="0.20728827"
                        z3="2.1055239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.54825784"
                        y3="-2.27873445"
                        z3="0.34605788"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.26466385"
                        y3="-2.06159714"
                        z3="-0.00071783"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.2470742"
                        y3="0.41492799"
                        z3="-0.06954023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88223631"
                        y3="1.25500476"
                        z3="-0.54120493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.21141792"
                        y3="0.59664572"
                        z3="-0.20736666"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57550257"
                        y3="0.87290989"
                        z3="-0.05598649"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66706537"
                        y3="-0.06114072"
                        z3="0.09951339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45019205"
                        y3="0.12931452"
                        z3="1.12006292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.24440515"
                        y3="0.49773909"
                        z3="-1.1665724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88817885"
                        y3="2.2613327"
                        z3="-0.15684797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.001433"
                        y3="0.42358177"
                        z3="0.18375692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.71066344"
                        y3="-0.39974615"
                        z3="1.47882586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.21757638"
                        y3="2.71021746"
                        z3="-0.07378267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.49177081"
                        y3="-0.03374263"
                        z3="-0.79109759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.28647416"
                        y3="1.79613765"
                        z3="0.10464702"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.74358883"
                        y3="-0.47920742"
                        z3="0.52144971"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.40338228"
                        y3="-1.51388237"
                        z3="0.14155435"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.33975468"
                        y3="-3.74557492"
                        z3="0.38821013"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.82877435"
                        y3="2.23270405"
                        z3="-0.02242823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.80982211"
                        y3="1.45522944"
                        z3="-1.62962676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16897347"
                        y3="-0.60983695"
                        z3="-0.21821676"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07771436"
                        y3="0.8407665"
                        z3="-2.19287651"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08921391"
                        y3="2.99317501"
                        z3="-0.3013446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.80452832"
                        y3="-0.30801046"
                        z3="0.30584979"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.86561504"
                        y3="-0.74480102"
                        z3="2.50487055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.42361808"
                        y3="3.78379148"
                        z3="-0.15146614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.31832677"
                        y3="2.1536646"
                        z3="0.17036667"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.72121016"
                        y3="-0.88802066"
                        z3="0.7915689"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.5696092"
                        y3="0.32784744"
                        z3="1.64836888"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.64378355"
                        y3="-4.00858446"
                        z3="1.20197954"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.9261081"
                        y3="-4.10068501"
                        z3="-0.57031062"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.340268"
                        y3="-4.16227013"
                        z3="0.56897268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.61839999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290842</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.81896"
                        y3="-0.14895"
                        z3="-2.04279"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.46241"
                        y3="0.20729"
                        z3="2.10552"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.54826"
                        y3="-2.27873"
                        z3="0.34606"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.26466"
                        y3="-2.0616"
                        z3="-0.00072"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.24707"
                        y3="0.41493"
                        z3="-0.06954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88224"
                        y3="1.25501"
                        z3="-0.54121"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.21142"
                        y3="0.59665"
                        z3="-0.20737"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5755"
                        y3="0.87291"
                        z3="-0.05599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66707"
                        y3="-0.06114"
                        z3="0.09951"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45019"
                        y3="0.12932"
                        z3="1.12006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2444"
                        y3="0.49774"
                        z3="-1.16657"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88818"
                        y3="2.26133"
                        z3="-0.15685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.00143"
                        y3="0.42358"
                        z3="0.18376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.71066"
                        y3="-0.39975"
                        z3="1.47883"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.21758"
                        y3="2.71022"
                        z3="-0.07378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.49177"
                        y3="-0.03374"
                        z3="-0.7911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.28647"
                        y3="1.79614"
                        z3="0.10465"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.74359"
                        y3="-0.47921"
                        z3="0.52145"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.40338"
                        y3="-1.51388"
                        z3="0.14155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.33976"
                        y3="-3.74558"
                        z3="0.38821"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.82877"
                        y3="2.2327"
                        z3="-0.02243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.80982"
                        y3="1.45523"
                        z3="-1.62963"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16897"
                        y3="-0.60984"
                        z3="-0.21822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07771"
                        y3="0.84077"
                        z3="-2.19288"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08921"
                        y3="2.99318"
                        z3="-0.30135"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.80453"
                        y3="-0.30801"
                        z3="0.30585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.86562"
                        y3="-0.7448"
                        z3="2.50487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.42362"
                        y3="3.78379"
                        z3="-0.15147"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.31833"
                        y3="2.15367"
                        z3="0.17037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.72121"
                        y3="-0.88802"
                        z3="0.79157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.56961"
                        y3="0.32785"
                        z3="1.64837"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.64378"
                        y3="-4.00858"
                        z3="1.20198"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.92611"
                        y3="-4.10069"
                        z3="-0.57031"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.34027"
                        y3="-4.16227"
                        z3="0.56897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C15H14ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.61839999999984</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/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/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-806.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=000290842-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">000290842</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 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="34">3 0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000249 0.000068 0.063623 0.018131</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">-5.320071e-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">1552.1023372647</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.818958"
                                 y3="-0.148947"
                                 z3="-2.042793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.462406"
                                 y3="0.207288"
                                 z3="2.105524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.548258"
                                 y3="-2.278734"
                                 z3="0.346058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.264664"
                                 y3="-2.061597"
                                 z3="-0.000718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.247074"
                                 y3="0.414928"
                                 z3="-0.06954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.882236"
                                 y3="1.255005"
                                 z3="-0.541205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.211418"
                                 y3="0.596646"
                                 z3="-0.207367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.575503"
                                 y3="0.87291"
                                 z3="-0.055986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.667065"
                                 y3="-0.061141"
                                 z3="0.099513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.450192"
                                 y3="0.129315"
                                 z3="1.120063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.244405"
                                 y3="0.497739"
                                 z3="-1.166572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.888179"
                                 y3="2.261333"
                                 z3="-0.156848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.001433"
                                 y3="0.423582"
                                 z3="0.183757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.710663"
                                 y3="-0.399746"
                                 z3="1.478826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.217576"
                                 y3="2.710217"
                                 z3="-0.073783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.491771"
                                 y3="-0.033743"
                                 z3="-0.791098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.286474"
                                 y3="1.796138"
                                 z3="0.104647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.743589"
                                 y3="-0.479207"
                                 z3="0.52145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.403382"
                                 y3="-1.513882"
                                 z3="0.141554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.339755"
                                 y3="-3.745575"
                                 z3="0.38821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.828774"
                                 y3="2.232704"
                                 z3="-0.022428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.809822"
                                 y3="1.455229"
                                 z3="-1.629627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.168973"
                                 y3="-0.609837"
                                 z3="-0.218217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.077714"
                                 y3="0.840766"
                                 z3="-2.192877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.089214"
                                 y3="2.993175"
                                 z3="-0.301345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.804528"
                                 y3="-0.30801"
                                 z3="0.30585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.865615"
                                 y3="-0.744801"
                                 z3="2.504871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.423618"
                                 y3="3.783791"
                                 z3="-0.151466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.318327"
                                 y3="2.153665"
                                 z3="0.170367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.72121"
                                 y3="-0.888021"
                                 z3="0.791569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.569609"
                                 y3="0.327847"
                                 z3="1.648369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.643784"
                                 y3="-4.008584"
                                 z3="1.20198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.926108"
                                 y3="-4.100685"
                                 z3="-0.570311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.340268"
                                 y3="-4.16227"
                                 z3="0.568973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.026191 0.000000 9.898855 5.863683 0.000000 7.616167 4.125652 2.319958 0.000000 6.403782 2.774228 4.280929 2.678321 0.000000 5.347623 2.905079 5.736185 3.987625 1.484432 0.000000 4.115707 2.462130 6.461266 4.380880 2.469049 1.520398 0.000000 7.724613 3.787356 3.739821 2.951441 1.405224 2.534150 3.800001 0.000000 8.752701 4.598768 2.398959 2.445117 2.472160 3.839310 4.932186 1.445039 0.000000 4.629219 1.397474 6.509930 4.456052 2.961752 2.546660 1.427404 4.259371 5.221505 0.000000 2.795405 3.737177 7.492471 5.314237 3.660705 2.558198 1.413124 4.960410 6.071309 2.448512 0.000000 8.292539 4.534738 4.860142 4.370454 2.471854 2.972478 4.424978 1.426765 2.462980 4.999747 5.520256 0.000000 10.085901 5.795991 2.744854 3.701358 3.762904 5.006701 6.227555 2.478812 1.422178 6.525851 7.370960 2.821202 0.000000 4.112129 2.411618 7.583251 5.450200 4.327218 3.849510 2.466532 5.649677 6.533955 1.413295 2.832138 6.411225 7.863301 0.000000 9.680432 5.737270 5.017494 5.156492 3.753965 4.375452 5.827435 2.464228 2.830816 6.341129 6.917112 1.405593 2.430938 7.751320 0.000000 1.827960 4.198281 8.424677 6.154140 4.814416 3.840841 2.436830 6.178529 7.214075 2.801280 1.406903 6.809802 8.561192 2.428300 8.214493 0.000000 10.512593 6.291071 4.148231 4.901485 4.272568 5.236937 6.615038 2.868365 2.464142 7.013704 7.746998 2.456950 1.404071 8.406216 1.417717 9.011571 0.000000 2.800149 3.707658 8.486683 6.235040 5.104455 4.364261 2.846142 6.487879 7.434420 2.447102 2.459958 7.207704 8.797981 1.410609 8.596911 1.408770 9.321639 0.000000 8.616339 4.665182 1.391963 1.271578 2.900781 4.350653 5.086497 2.534005 1.477076 5.216776 6.136392 3.821875 2.511835 6.356976 4.307237 7.113634 3.808363 7.231464 0.000000 10.135459 6.452522 1.482185 2.700565 5.204229 6.610206 7.072844 4.963900 3.756449 7.005274 7.985877 6.203798 4.226285 7.879874 6.473455 8.746500 5.629145 8.719367 2.432712 0.000000 5.886941 3.005325 6.296607 4.777444 2.112813 1.108099 2.150022 2.762375 4.182999 2.891112 3.186604 2.720427 5.162009 4.181966 4.074752 4.375521 5.135416 4.793333 4.950821 7.299663 0.000000 5.275939 3.991814 6.069487 4.396010 2.152470 1.109052 2.173582 2.916370 4.168698 3.465495 2.656765 3.177749 5.244124 4.638781 4.496174 4.059177 5.394085 4.883001 4.719892 6.952627 1.785473 0.000000 6.276688 2.954465 3.810930 1.831789 1.038435 2.164947 2.668704 2.050167 2.577302 3.032716 3.711772 3.347096 3.989648 4.239772 4.509723 4.731026 4.779830 4.969652 2.437071 4.500496 3.018919 2.686004 0.000000 2.918300 4.635382 7.751192 5.664408 3.967885 2.778442 2.179980 5.120524 6.250678 3.446087 1.094877 5.551893 7.479088 3.926945 6.900441 2.174697 7.773199 3.447469 6.405962 8.299424 3.421414 2.416226 4.067494 0.000000 7.786425 4.479392 5.853123 5.066742 2.722185 2.639201 4.079994 2.189110 3.461090 4.769643 5.075044 1.093077 3.913969 6.141640 2.159114 6.367848 3.438052 6.837837 4.715587 7.138009 2.082016 2.781357 3.719603 5.057079 0.000000 10.881171 6.540552 2.337431 3.962283 4.629681 5.958171 7.092622 3.457181 2.161543 7.313355 8.222079 3.914167 1.093204 8.596090 3.431069 9.364811 2.176305 9.552085 2.691955 3.737539 6.188464 6.194837 4.674839 8.348237 5.007002 0.000000 4.985162 2.615600 7.872670 5.859325 4.988665 4.709390 3.448490 6.227419 6.994930 2.164531 3.925468 7.016248 8.285115 1.093545 8.292056 3.429444 8.869837 2.185255 6.743669 8.087166 4.947240 5.592144 4.869427 5.020323 6.811582 8.955326 0.000000 10.220996 6.462090 6.084182 6.233167 4.631024 5.008696 6.474152 3.449329 3.926686 7.033749 7.502740 2.162286 3.425967 8.429579 1.095924 8.811134 2.181944 9.237383 5.402970 7.549148 4.528284 5.052640 5.468193 7.422673 2.469206 4.342682 8.983161 0.000000 11.586165 7.315159 4.776000 5.850631 5.366411 6.305625 7.698315 3.962360 3.455369 8.083922 8.823258 3.447402 2.174299 9.473892 2.186896 10.096890 1.094013 10.406605 4.684937 6.226013 6.150631 6.425107 5.856944 8.820552 4.337359 2.518370 9.909380 2.520081 0.000000 2.930767 4.589509 9.383795 7.127933 6.169246 5.457519 3.939638 7.553890 8.457294 3.441285 3.448073 8.289797 9.829523 2.180145 9.674608 2.178565 10.384137 1.093543 8.174547 9.509437 5.859816 5.956068 5.982584 4.345537 7.914545 10.552890 2.529654 10.312275 11.467743 0.000000 6.434880 1.010253 5.044513 3.434165 1.904144 2.398248 2.492297 2.793461 3.609200 1.963445 3.886810 3.610803 4.800904 3.228677 4.794191 4.633044 5.302876 4.398112 3.808035 5.784799 2.547000 3.474759 2.215603 4.616151 3.695545 5.575663 3.570410 5.579320 6.339234 5.362036 0.000000 9.851058 5.954054 2.131445 2.671931 5.189262 6.570912 6.838669 5.152930 4.098571 6.563346 7.783814 6.459815 4.745955 7.312958 6.862878 8.407608 6.131669 8.215406 2.721366 1.102620 7.246483 7.056816 4.437694 8.232666 7.328117 4.377912 7.397437 7.947394 6.796375 8.937532 5.415699 0.000000 9.708791 6.706548 2.132207 2.691229 5.274349 6.571738 6.970712 5.179316 4.102887 7.046621 7.718566 6.459375 4.711044 7.870365 6.835194 8.462487 6.089227 8.551684 2.733413 1.102710 7.383165 6.778459 4.462262 7.943333 7.332760 4.322095 8.175953 7.911252 6.737077 9.324808 6.062547 1.796999 0.000000 11.231116 7.424625 2.055402 3.767853 6.173547 7.606176 8.134776 5.778195 4.454128 8.051817 9.069458 6.913916 4.614460 8.933191 6.993186 9.843751 5.976715 9.802228 3.308802 1.098789 8.244055 7.931807 5.535264 9.364008 7.907414 3.891027 9.097434 8.031137 6.403633 10.583175 6.740411 1.817244 1.817033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.668737"
                                 y3="0.12381"
                                 z3="-1.389909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.88751"
                                 y3="0.053717"
                                 z3="2.277506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.976451"
                                 y3="2.067988"
                                 z3="-0.30462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.662158"
                                 y3="1.921626"
                                 z3="-0.374118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.557692"
                                 y3="-0.493472"
                                 z3="-0.026472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.646136"
                                 y3="-1.328194"
                                 z3="-0.266417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.905497"
                                 y3="-0.571408"
                                 z3="0.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.862431"
                                 y3="-1.010176"
                                 z3="-0.099472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.996417"
                                 y3="-0.118047"
                                 z3="-0.178969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.976741"
                                 y3="0.061494"
                                 z3="1.402035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.035926"
                                 y3="-0.537564"
                                 z3="-0.722692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.113218"
                                 y3="-2.414202"
                                 z3="-0.061052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.314088"
                                 y3="-0.653149"
                                 z3="-0.17957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.169564"
                                 y3="0.689701"
                                 z3="1.826223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.427068"
                                 y3="-2.913661"
                                 z3="-0.06671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.213768"
                                 y3="0.094398"
                                 z3="-0.283729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.540437"
                                 y3="-2.037517"
                                 z3="-0.118679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.300403"
                                 y3="0.704474"
                                 z3="0.983132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.789891"
                                 y3="1.340401"
                                 z3="-0.288636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.825223"
                                 y3="3.537769"
                                 z3="-0.421858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.568625"
                                 y3="-2.238669"
                                 z3="0.360409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.703857"
                                 y3="-1.659737"
                                 z3="-1.323178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.49906"
                                 y3="0.508896"
                                 z3="-0.291365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9980"
                                 y3="-1.00789"
                                 z3="-1.710675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.278066"
                                 y3="-3.11861"
                                 z3="-0.027178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.150808"
                                 y3="0.048147"
                                 z3="-0.235959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.195792"
                                 y3="1.16144"
                                 z3="2.812436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.58554"
                                 y3="-3.997538"
                                 z3="-0.032854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.560046"
                                 y3="-2.434076"
                                 z3="-0.120714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.226526"
                                 y3="1.189229"
                                 z3="1.304293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.056661"
                                 y3="-0.163325"
                                 z3="1.745346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.234974"
                                 y3="3.929004"
                                 z3="0.423312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.318808"
                                 y3="3.795881"
                                 z3="-1.366787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.853631"
                                 y3="3.924224"
                                 z3="-0.402704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,15,13,12,18,14,11,6,7,16,9,8,10,19,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s2s7;s7;s8;s9;s10;s12;s1s11;s13s15;s14s16;s3s4s9;s3;s6;s6;s5;s11;s12;s13;s14;s15;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5411405 0.1362411 0.1226706</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= 11628 NPrTT= 59114 LenC2= 9887 LenP2D= 31490.</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= 236 RedAO= T EigKep= 5.94D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 224 224 224 224 225 MxSgAt= 34 MxSgA2= 34.</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">-1318.99937076100</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.98213235876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017238402245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.19682141115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214689052394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.15776126738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039060143773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.30190728057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144146013189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31451766715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012610386583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31621487122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001697204067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31646900389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254132669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31649323985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024235964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31662945158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136211732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31662822052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001231064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31662997895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001758428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31663006257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31663009922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31663010359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31663010387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31663010390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.31663010393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1319.31663010</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.313869164841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.201651785174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.016363652964e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   939524096 MDV=   548272610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272610 LenY=   548216473</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=  27966 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523516 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=397728683.</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= 27966 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.56D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.96D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.55D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.15D-04 2.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.30D-07 2.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.88D-11 5.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.60D-15 5.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 105 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 199.16 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">280.422 -19.002 186.695 12.177 10.276 130.358</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">490.392 -46.959 350.013 37.460 29.849 249.872</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">PT2661.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T22:48:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.69739 -18.81752 -18.77884 -18.77231 -14.03342 -10.04121 -9.97526 -9.97078 -9.96108 -9.95896 -9.95836 -9.93632 -9.92990 -9.92730 -9.92333 -9.92300 -9.92055 -9.92041 -9.91471 -9.91242 -9.17640 -7.00216 -6.98835 -6.98820 -1.01923 -0.96289 -0.93965 -0.87599 -0.80675 -0.78873 -0.75823 -0.72125 -0.71405 -0.68252 -0.66760 -0.66027 -0.63224 -0.59187 -0.56515 -0.55567 -0.54239 -0.52884 -0.49608 -0.49175 -0.47219 -0.45732 -0.44749 -0.43330 -0.43198 -0.42353 -0.41989 -0.40861 -0.40547 -0.39744 -0.38872 -0.38245 -0.37658 -0.37472 -0.36217 -0.34501 -0.34334 -0.33891 -0.33206 -0.32591 -0.32118 -0.31112 -0.30145 -0.27981 -0.26743 -0.26447 -0.26139 -0.24511 -0.24342 -0.23650 -0.20010 -0.19417</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09427 -0.05094 -0.04347 -0.03541 -0.01122 -0.00702 0.03326 0.06002 0.07327 0.08512 0.08745 0.09218 0.10189 0.11546 0.11964 0.12184 0.13229 0.13606 0.14172 0.14860 0.15311 0.15429 0.16454 0.16664 0.17341 0.18333 0.18488 0.19683 0.20251 0.21363 0.21859 0.22224 0.23441 0.23780 0.24502 0.24866 0.25886 0.26465 0.27287 0.28158 0.28424 0.29104 0.29808 0.30705 0.31132 0.32291 0.33142 0.33644 0.34156 0.34527 0.35215 0.35674 0.35901 0.36432 0.37267 0.37302 0.38222 0.38670 0.39030 0.39783 0.39898 0.40644 0.40820 0.41518 0.42018 0.42730 0.43649 0.45178 0.46098 0.46301 0.47892 0.49018 0.49431 0.50429 0.51332 0.52279 0.53680 0.55796 0.58463 0.59255 0.60526 0.61102 0.61486 0.62699 0.65272 0.66024 0.66208 0.69099 0.70113 0.70485 0.70903 0.72814 0.73776 0.76479 0.77061 0.78541 0.81215 0.81808 0.83327 0.85236 0.86766 0.89532 0.89657 0.91747 0.91869 0.93221 0.93806 0.96588 0.97308 0.99528 1.00608 1.01669 1.02036 1.03934 1.04116 1.05964 1.06930 1.08200 1.11078 1.12413 1.14118 1.16907 1.18023 1.18406 1.20785 1.25603 1.27855 1.29362 1.33095 1.34957 1.41071 1.47005 1.54184 1.67144 1.72804 1.74857 5.88118 5.91234 5.91542 8.81752 22.25040 22.30781 22.48675 22.50027 22.50245 22.56410 22.57128 22.59142 22.61452 22.64191 22.66083 22.68311 22.68821 22.76399 22.77125 31.53396 41.50108 41.53553 41.55420 217.72006</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.073558 -0.417243 -0.283405 -0.308954 -0.513268 -0.514849 0.356054 0.330384 0.072830 0.091452 -0.403002 -0.337660 -0.308075 -0.322334 -0.229969 -0.109641 -0.254371 -0.204385 0.208203 -0.497313 0.236297 0.244899 0.370670 0.259843 0.236270 0.273434 0.256380 0.230717 0.235879 0.256076 0.394165 0.246386 0.243839 0.234249</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.073558 -0.023078 -0.283405 -0.308954 -0.142597 -0.033653 0.356054 0.330384 0.072830 0.091452 -0.143159 -0.101390 -0.034642 -0.065955 0.000748 -0.109641 -0.018491 0.051691 0.208203 0.227161</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.62148532e+00 -3.18944821e-01 -3.48523307e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80421860e+02 -1.90024427e+01 1.86695447e+02 1.21774895e+01 1.02758253e+01 1.30358414e+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">-8.0720 -5.0731 -1.8800 -0.0015 -0.0012 -0.0010 23.0624 29.5932 43.3674</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">23.0208 29.5874 43.3488 77.7541 98.9913 110.8709 127.6655 130.9392 143.8811 166.0106 189.2695 198.4558 221.8947 271.3915 289.4318 322.1862 332.5179 349.1330 361.9366 407.3862 434.5220 443.4523 453.3814 521.3982 527.7955 552.2273 562.9955 624.5166 635.3886 663.7198 678.2491 698.7971 723.0940 752.4510 761.4016 771.1940 773.1677 819.4620 828.5727 861.6458 866.4615 879.9811 918.4200 937.1788 944.7613 966.6190 987.4436 991.3127 1043.9866 1045.5296 1071.2471 1075.7619 1105.9514 1113.9608 1138.5777 1150.6081 1177.6643 1184.1598 1206.8560 1215.2169 1238.3950 1261.6288 1271.4815 1310.6465 1329.4834 1338.5894 1384.5823 1400.4728 1424.1357 1429.7262 1439.3439 1445.0227 1452.3716 1463.8012 1467.8082 1479.1882 1503.6465 1576.7680 1582.9567 1592.0104 1625.5909 1629.9214 2959.1899 3007.1955 3010.0384 3110.2372 3135.2047 3149.4349 3151.3668 3157.9317 3161.6563 3171.3786 3181.4098 3182.4765 3191.8244 3273.0819</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">7.5155 5.5476 5.7911 4.9000 2.2398 1.9049 5.3481 3.0802 4.3834 6.4102 4.6729 4.5488 3.2653 4.7196 5.7135 6.5724 4.5051 6.9494 10.6321 5.3447 3.4947 3.9115 3.8872 3.9515 3.4162 4.2710 5.7341 6.6683 6.3525 5.5505 4.3569 1.2514 3.6671 4.7022 2.3741 1.8653 4.9913 1.5610 3.3954 1.5272 2.2182 1.9201 5.0705 1.3721 1.3401 1.3701 1.8934 1.3468 5.3108 2.2055 3.7933 2.1742 1.7634 1.2602 1.6644 1.5073 1.0709 1.9485 1.2949 2.0404 2.1156 1.4215 2.2342 1.8489 2.0339 1.5130 4.7949 3.4278 1.4931 2.4696 2.2095 2.2396 1.0496 1.0559 1.8705 1.4082 2.5200 6.7507 6.3959 3.2808 5.7910 5.7747 1.0581 1.0294 1.1031 1.1047 1.0869 1.0926 1.1050 1.0902 1.0886 1.0939 1.0974 1.0983 1.0673 1.0792</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0023 0.0029 0.0064 0.0175 0.0129 0.0138 0.0514 0.0311 0.0535 0.1041 0.0986 0.1056 0.0947 0.2048 0.2820 0.4020 0.2935 0.4991 0.8206 0.5226 0.3888 0.4532 0.4708 0.6329 0.5607 0.7674 1.0708 1.5323 1.5110 1.4406 1.1809 0.3600 1.1297 1.5686 0.8109 0.6536 1.7580 0.6176 1.3734 0.6680 0.9812 0.8760 2.5199 0.7100 0.7047 0.7542 1.0877 0.7798 3.4103 1.4205 2.5648 1.4824 1.2708 0.9214 1.2712 1.1757 0.8751 1.6098 1.1113 1.7753 1.9116 1.3331 2.1281 1.8712 2.1181 1.5973 5.4159 3.9611 1.7842 2.9742 2.6970 2.7553 1.3045 1.3330 2.3743 1.8153 3.3570 9.8886 9.4426 4.8992 9.0163 9.0389 5.4591 5.4849 5.8888 6.2961 6.2945 6.3855 6.4656 6.4054 6.4111 6.4820 6.5443 6.5542 6.4065 6.8120</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.1270 0.3869 0.4304 1.5719 1.2765 5.5546 0.9421 2.1701 11.4670 2.9986 13.1129 9.5503 0.8047 9.4411 10.9266 2.8855 10.1886 22.9575 4.2936 0.9551 0.5577 14.7208 14.1150 17.5553 15.0232 2.4938 3.2809 22.6939 25.7246 27.2136 16.8199 101.6800 1.1361 3.2900 77.8900 31.4391 6.6613 48.0594 53.7889 1.1922 18.8091 32.3211 6.3505 75.6779 12.0449 1.5205 65.0745 2.2550 57.5448 9.4955 85.9786 38.1911 25.5302 0.0840 18.8105 90.0618 2.2515 21.9800 46.2732 94.6828 186.2735 36.8933 252.0799 87.0661 21.7577 14.6874 7.9230 32.2237 45.8710 78.6228 47.3015 7.3975 14.8457 9.2297 219.7722 32.4042 273.1722 63.2092 8.6570 126.5919 28.9582 174.5121 35.8068 38.2095 18.7569 23.6506 7.8642 2.2750 17.7513 15.2999 3.8195 12.9776 15.1498 20.0308 837.8149 129.4606</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 8 8 8 7 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 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-9-10-8-11(16)6-7-14(10)18/h2-8,17-18H,9H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
