<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226686</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.3098"
                        y3="-0.0943"
                        z3="0.0207"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.6650"
                        y3="-1.7254"
                        z3="-0.0047"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6330"
                        y3="1.1780"
                        z3="0.0071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1027"
                        y3="-1.2905"
                        z3="-0.3663"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5201"
                        y3="-0.0319"
                        z3="0.3754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3038"
                        y3="-0.5361"
                        z3="-0.0095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1442"
                        y3="0.8080"
                        z3="0.0043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6488"
                        y3="-2.3715"
                        z3="1.3984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2614"
                        y3="-2.8023"
                        z3="-1.0400"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0155"
                        y3="1.7023"
                        z3="-1.3948"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9505"
                        y3="2.2833"
                        z3="1.0425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6950"
                        y3="-0.7828"
                        z3="0.0111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8204"
                        y3="1.8402"
                        z3="-0.0238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6251"
                        y3="0.2547"
                        z3="0.0027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1871"
                        y3="1.5683"
                        z3="-0.0230"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.8110"
                        y3="-2.0968"
                        z3="-0.1357"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1886"
                        y3="-1.1190"
                        z3="-1.4467"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5717"
                        y3="0.1876"
                        z3="0.1499"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.4803"
                        y3="-0.2189"
                        z3="1.4560"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3341"
                        y3="-2.7959"
                        z3="1.6351"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8798"
                        y3="-1.6468"
                        z3="2.1866"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3787"
                        y3="-3.1863"
                        z3="1.4669"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6838"
                        y3="-3.2945"
                        z3="-0.7881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0202"
                        y3="-3.5918"
                        z3="-1.0996"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1517"
                        y3="-2.3681"
                        z3="-2.0408"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4850"
                        y3="2.6312"
                        z3="-1.6359"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7698"
                        y3="0.9826"
                        z3="-2.1832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0886"
                        y3="1.9161"
                        z3="-1.4577"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4884"
                        y3="3.2428"
                        z3="0.7874"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0307"
                        y3="2.4617"
                        z3="1.1059"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5988"
                        y3="2.0024"
                        z3="2.0422"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0628"
                        y3="-1.8062"
                        z3="0.0415"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5156"
                        y3="2.8832"
                        z3="-0.0532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.8931"
                        y3="2.3943"
                        z3="-0.0399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C14H19Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</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/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/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-14782.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=000226686.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000226686</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 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 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 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 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 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 4 6 8 9 5 7 10 11 5 16 17 18 19 7 12 13 20 21 22 23 24 25 26 27 28 29 30 31 14 32 15 33 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7206 1.545 1.534 1.5448 1.5474 1.5448 1.5341 1.5448 1.5474 1.5193 1.0977 1.0973 1.0977 1.0974 1.4169 1.4131 1.413 1.0965 1.0954 1.0961 1.095 1.0966 1.0964 1.0965 1.0954 1.096 1.0951 1.0967 1.0964 1.3934 1.0879 1.3935 1.087 1.3849 1.0867</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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 16 3 3 3 4 4 18 2 2 7 3 3 6 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 6 6 14 7 7 15 1 1 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 8 9 8 9 9 7 10 11 10 11 11 5 16 17 16 17 17 4 18 19 18 19 19 7 12 12 6 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 12 15 15 14 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">111.6381 109.8816 106.3813 108.6925 111.8854 108.2932 111.6434 109.8756 106.3844 108.6925 111.8771 108.2991 111.9985 110.1525 110.3219 109.1869 109.2492 105.7313 112.0025 110.1541 110.3283 109.1811 109.2433 105.7305 122.3962 119.1039 118.4753 122.3896 119.1005 118.485 111.553 112.0029 111.1431 106.8455 107.2012 107.8439 112.584 110.9107 111.1737 106.628 107.5544 107.7412 111.5457 112.0008 111.144 106.8463 107.2065 107.8469 112.5437 110.9146 111.1796 106.6527 107.5496 107.7544 121.8096 119.8342 118.3547 121.8014 120.6655 117.5321 120.1653 120.1493 119.6853 119.6871 119.2649 121.0478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 16 16 16 17 17 17 2 2 12 12 2 2 7 7 3 3 6 6 6 6 32 32 7 7 33 33 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 16 17 5 16 17 5 16 17 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 18 19 4 18 19 4 18 19 6 13 6 13 6 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 18 19 3 18 19 3 18 19 3 13 3 13 14 32 14 32 15 33 15 33 1 15 1 15 14 34 14 34 13 34 13 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-45.3821 -167.1065 76.5412 75.2882 -46.4362 -162.7886 -167.6982 70.5774 -45.775 15.4321 -166.3984 -105.9302 72.2392 134.5316 -47.2989 173.3441 -66.9427 53.7626 -64.2237 55.4895 176.1948 57.5322 177.2454 -62.0492 -171.1545 -51.7685 68.087 66.6858 -173.9281 -54.0726 -53.0869 66.2992 -173.8453 -45.3661 -167.0869 76.5569 75.3035 -46.4173 -162.7734 -167.6772 70.6019 -45.7542 15.4138 -166.4267 -105.9445 72.2151 134.5152 -47.3253 173.3527 -66.9396 53.7688 -64.2123 55.4954 176.2038 57.5371 177.2448 -62.0468 -171.316 -51.923 67.9557 66.5208 -174.0862 -54.2076 -53.2507 66.1423 -173.979 62.3875 -175.3351 -60.1546 -175.3358 -53.0584 62.1221 -60.1479 62.1295 177.31 -0.7966 -178.967 -178.9771 2.8525 179.7456 -0.6966 -2.0128 177.545 179.7693 -0.6117 -1.9989 177.6202 -179.6968 0.1702 0.7391 -179.3939 0.156 -179.6787 -179.4745 0.6908 -179.356 0.4757 0.7769 -179.3914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</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= 8778 NPrTT= 43149 LenC2= 8244 LenP2D= 27610.</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= 196 RedAO= T EigKep= 3.98D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 204</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">0.00225 0.00230 0.00246 0.00254 0.00355 0.00658 0.00977 0.01390 0.01486 0.02028 0.02033 0.02090 0.02205 0.02215 0.02242 0.02862 0.03454 0.04241 0.04797 0.05070 0.05110 0.05239 0.05253 0.05280 0.05373 0.05379 0.05499 0.05503 0.05554 0.05565 0.05584 0.06759 0.07306 0.08074 0.08348 0.08435 0.10278 0.13082 0.13446 0.14445 0.15064 0.15872 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16050 0.16191 0.16280 0.16497 0.17215 0.20863 0.22147 0.24968 0.25113 0.26727 0.27446 0.27664 0.27869 0.27929 0.28094 0.28169 0.28898 0.30351 0.30630 0.33922 0.33944 0.33978 0.34017 0.34053 0.34070 0.34076 0.34081 0.34087 0.34107 0.34127 0.34155 0.34200 0.34266 0.34413 0.34731 0.35121 0.35283 0.35337 0.39347 0.40994 0.42414 0.45343 0.47278 0.48332</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17233506D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077601 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">3.46032 2.93862 2.92173 2.94732 2.94013 2.93827 2.92167 2.94744 2.94070 2.90304 2.09322 2.09414 2.09319 2.09431 2.70232 2.68770 2.68582 2.08827 2.08720 2.09105 2.08731 2.09087 2.08853 2.08832 2.08713 2.09128 2.08762 2.09100 2.08860 2.64681 2.06671 2.66208 2.06970 2.65695 2.06648 1.92410 1.91982 1.88012 1.90049 1.94282 1.89629 1.92413 1.91983 1.87921 1.90243 1.94304 1.89494 1.96714 1.89394 1.90432 1.92287 1.91413 1.85810 1.96620 1.89540 1.90339 1.92260 1.91372 1.85932 2.15130 2.05705 2.07447 2.14631 2.06963 2.06691 1.93638 1.94959 1.92298 1.87555 1.88675 1.89050 1.96444 1.91234 1.93957 1.87163 1.88535 1.88774 1.93654 1.94954 1.92351 1.87554 1.88657 1.89003 1.96412 1.91240 1.93936 1.87176 1.88584 1.88760 2.10716 2.09685 2.07916 2.14250 2.08264 2.05802 2.07893 2.08113 2.12312 2.05182 2.11757 2.11379 -0.78303 -2.91759 1.34778 1.31301 -0.82155 -2.83938 -2.90606 1.24257 -0.77526 0.26918 -2.90179 -1.83847 1.27375 2.35456 -0.81641 -3.12153 -1.02925 1.07285 -1.01125 1.08102 -3.10005 1.10753 -3.08337 -0.98127 -2.99119 -0.91041 1.17475 1.18064 -3.02176 -0.93661 -0.91200 1.16878 -3.02925 -0.79441 -2.92904 1.33457 1.30405 -0.83057 -2.85014 -2.91716 1.23140 -0.78817 0.28037 -2.88955 -1.82854 1.28472 2.36478 -0.80514 -3.12908 -1.03674 1.06508 -1.01754 1.07480 -3.10656 1.10187 -3.08898 -0.98715 -2.99251 -0.91173 1.17317 1.17974 -3.02267 -0.93777 -0.91456 1.16621 -3.03207 1.10004 -3.06391 -1.02310 -3.06495 -0.94571 1.09510 -1.02522 1.09402 3.13483 -0.02718 -3.14048 -3.13912 0.03077 -3.13400 0.01277 -0.02045 3.12632 -3.13595 0.01312 -0.02138 3.12768 -3.13989 -0.00084 -0.00342 3.13563 0.00046 -3.13763 3.13468 -0.00341 -3.13322 0.00488 0.01092 -3.13417</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">-0.00004 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">-0.00011 0.00009 0.00015 0.00006 -0.00001 0.00006 0.00004 0.00006 -0.00001 0.00009 0.00004 0.00002 0.00003 0.00002 0.00011 -0.00008 -0.00002 0.00004 0.00002 0.00005 0.00001 0.00004 0.00003 0.00004 0.00002 0.00005 0.00002 0.00005 0.00003 0.00007 0.00005 -0.00001 0.00005 0.00012 0.00004 -0.00007 0.00009 -0.00001 -0.00002 0.00007 -0.00006 -0.00006 0.00009 0.00007 -0.00001 -0.00006 -0.00002 0.00009 -0.00006 -0.00014 0.00005 -0.00002 0.00007 0.00005 -0.00006 -0.00012 0.00005 0.00001 0.00007 -0.00001 0.00001 -0.00001 0.00009 -0.00001 -0.00007 -0.00009 -0.00001 -0.00006 0.00004 0.00007 0.00006 0.00007 -0.00013 -0.00005 0.00003 0.00004 0.00004 -0.00007 -0.00001 -0.00008 0.00004 0.00006 0.00007 0.00001 -0.00007 -0.00005 0.00006 0.00004 0.00002 0.00011 -0.00001 -0.00010 0.00009 -0.00004 -0.00006 0.00005 0.00008 -0.00013 0.00000 0.00006 -0.00006 0.00007 -0.00001 0.00001 0.00006 -0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00003 -0.00032 -0.00008 -0.00037 -0.00005 -0.00033 0.00006 0.00004 0.00007 0.00002 -0.00001 0.00002 0.00006 0.00003 0.00006 0.00015 0.00015 0.00008 0.00020 0.00020 0.00013 0.00021 0.00022 0.00015 0.00008 0.00002 0.00004 0.00008 0.00003 0.00004 0.00015 0.00009 0.00010 -0.00001 0.00029 -0.00008 0.00023 0.00000 0.00030 0.00030 0.00029 0.00032 0.00027 0.00026 0.00029 0.00017 0.00016 0.00019 -0.00037 -0.00034 -0.00039 -0.00031 -0.00027 -0.00032 -0.00024 -0.00021 -0.00025 -0.00004 -0.00005 0.00007 -0.00002 -0.00002 0.00009 0.00008 0.00008 0.00019 -0.00001 -0.00032 0.00028 -0.00003 0.00026 0.00026 -0.00002 -0.00002 -0.00022 -0.00011 0.00007 0.00018 -0.00005 0.00003 -0.00006 0.00003 -0.00006 -0.00004 -0.00017 -0.00014 0.00009 0.00007 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">-0.00021 0.00000 -0.00018 -0.00009 -0.00006 0.00001 -0.00009 -0.00011 -0.00010 0.00017 -0.00002 -0.00005 -0.00001 -0.00003 -0.00014 0.00015 0.00006 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00004 -0.00005 0.00001 -0.00008 -0.00015 0.00003 0.00029 0.00004 -0.00012 0.00008 -0.00014 -0.00016 0.00026 0.00015 -0.00012 0.00003 -0.00019 -0.00014 0.00011 0.00007 0.00012 0.00009 -0.00020 -0.00021 0.00011 0.00007 0.00011 0.00011 -0.00020 -0.00022 0.00005 0.00000 -0.00006 -0.00007 -0.00010 0.00018 0.00016 0.00006 0.00015 -0.00015 -0.00016 -0.00009 0.00000 0.00013 -0.00004 -0.00004 -0.00004 -0.00001 0.00012 0.00009 0.00018 -0.00016 -0.00017 -0.00009 0.00000 0.00010 -0.00003 -0.00003 -0.00007 0.00002 -0.00008 -0.00006 0.00015 -0.00021 0.00008 0.00013 0.00001 -0.00009 0.00008 0.00010 -0.00021 0.00012 0.00067 0.00043 0.00058 0.00098 0.00075 0.00089 0.00074 0.00050 0.00065 -0.00039 -0.00072 -0.00068 -0.00101 -0.00044 -0.00078 -0.00098 -0.00101 -0.00098 -0.00054 -0.00058 -0.00055 -0.00076 -0.00079 -0.00076 -0.00026 -0.00023 -0.00019 -0.00046 -0.00042 -0.00038 -0.00037 -0.00034 -0.00030 0.00042 0.00016 0.00032 0.00072 0.00046 0.00062 0.00058 0.00031 0.00047 -0.00016 0.00040 -0.00053 0.00003 -0.00026 0.00030 -0.00133 -0.00139 -0.00131 -0.00090 -0.00095 -0.00088 -0.00120 -0.00125 -0.00118 -0.00095 -0.00092 -0.00085 -0.00108 -0.00104 -0.00098 -0.00091 -0.00087 -0.00081 -0.00086 -0.00061 -0.00093 -0.00063 -0.00038 -0.00070 -0.00095 -0.00071 -0.00102 0.00020 -0.00036 0.00053 -0.00002 0.00024 0.00000 -0.00008 -0.00031 -0.00036 -0.00038 0.00017 0.00015 0.00000 0.00005 0.00023 0.00028 -0.00020 0.00003 -0.00019 0.00005 0.00014 -0.00009 0.00009 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">-0.00032 0.00009 -0.00003 -0.00003 -0.00007 0.00007 -0.00004 -0.00005 -0.00010 0.00025 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00007 0.00004 0.00008 0.00001 0.00006 0.00004 0.00002 0.00003 0.00007 0.00001 0.00005 0.00007 0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00007 0.00021 0.00013 -0.00013 0.00007 -0.00007 -0.00022 0.00020 0.00024 -0.00004 0.00002 -0.00025 -0.00016 0.00021 0.00001 -0.00001 0.00014 -0.00022 -0.00015 0.00015 0.00001 -0.00001 0.00017 -0.00019 -0.00015 0.00004 0.00002 -0.00007 0.00002 -0.00011 0.00011 0.00007 0.00005 0.00009 -0.00011 -0.00009 -0.00002 0.00007 0.00000 -0.00010 -0.00001 0.00001 0.00002 0.00005 0.00009 0.00010 -0.00012 -0.00011 -0.00002 0.00001 0.00003 -0.00008 0.00003 -0.00003 0.00004 0.00003 -0.00008 0.00005 -0.00011 0.00004 0.00008 0.00006 -0.00001 -0.00005 0.00010 -0.00016 0.00005 0.00074 0.00042 0.00059 0.00104 0.00072 0.00090 0.00077 0.00045 0.00063 -0.00043 -0.00105 -0.00076 -0.00138 -0.00049 -0.00111 -0.00091 -0.00097 -0.00091 -0.00052 -0.00059 -0.00052 -0.00070 -0.00076 -0.00070 -0.00012 -0.00008 -0.00011 -0.00026 -0.00022 -0.00025 -0.00016 -0.00012 -0.00015 0.00050 0.00018 0.00036 0.00081 0.00049 0.00066 0.00072 0.00040 0.00058 -0.00017 0.00070 -0.00061 0.00026 -0.00026 0.00061 -0.00104 -0.00110 -0.00100 -0.00063 -0.00069 -0.00059 -0.00103 -0.00109 -0.00099 -0.00133 -0.00126 -0.00124 -0.00139 -0.00132 -0.00130 -0.00115 -0.00108 -0.00106 -0.00090 -0.00066 -0.00086 -0.00065 -0.00041 -0.00060 -0.00087 -0.00063 -0.00083 0.00018 -0.00068 0.00081 -0.00006 0.00049 0.00026 -0.00010 -0.00033 -0.00058 -0.00049 0.00024 0.00034 -0.00006 0.00008 0.00017 0.00031 -0.00026 -0.00001 -0.00036 -0.00010 0.00023 -0.00002 0.00010 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">3.46000 2.93871 2.92170 2.94729 2.94006 2.93834 2.92162 2.94739 2.94060 2.90330 2.09324 2.09412 2.09322 2.09429 2.70229 2.68777 2.68586 2.08835 2.08721 2.09111 2.08735 2.09090 2.08855 2.08838 2.08714 2.09133 2.08769 2.09102 2.08862 2.64685 2.06671 2.66208 2.06967 2.65693 2.06654 1.92432 1.91995 1.87999 1.90056 1.94275 1.89607 1.92433 1.92007 1.87917 1.90245 1.94279 1.89478 1.96734 1.89395 1.90430 1.92301 1.91392 1.85796 1.96635 1.89541 1.90338 1.92276 1.91353 1.85917 2.15134 2.05707 2.07440 2.14633 2.06952 2.06702 1.93645 1.94964 1.92308 1.87544 1.88666 1.89048 1.96451 1.91234 1.93947 1.87162 1.88536 1.88776 1.93659 1.94963 1.92361 1.87542 1.88646 1.89001 1.96413 1.91243 1.93928 1.87180 1.88581 1.88764 2.10719 2.09678 2.07921 2.14239 2.08268 2.05809 2.07899 2.08112 2.12307 2.05193 2.11741 2.11384 -0.78229 -2.91717 1.34837 1.31405 -0.82083 -2.83848 -2.90528 1.24302 -0.77463 0.26875 -2.90284 -1.83923 1.27236 2.35407 -0.81752 -3.12244 -1.03022 1.07195 -1.01178 1.08044 -3.10058 1.10683 -3.08414 -0.98197 -2.99131 -0.91049 1.17464 1.18039 -3.02198 -0.93685 -0.91215 1.16866 -3.02940 -0.79391 -2.92886 1.33493 1.30486 -0.83008 -2.84948 -2.91644 1.23180 -0.78760 0.28020 -2.88886 -1.82915 1.28498 2.36452 -0.80453 -3.13012 -1.03784 1.06409 -1.01817 1.07411 -3.10715 1.10084 -3.09007 -0.98814 -2.99384 -0.91299 1.17194 1.17835 -3.02399 -0.93906 -0.91571 1.16513 -3.03313 1.09914 -3.06457 -1.02396 -3.06560 -0.94612 1.09449 -1.02609 1.09339 3.13400 -0.02699 -3.14116 -3.13831 0.03071 -3.13351 0.01303 -0.02055 3.12599 -3.13653 0.01263 -0.02114 3.12802 -3.13995 -0.00076 -0.00325 3.13593 0.00020 -3.13763 3.13433 -0.00350 -3.13298 0.00486 0.01102 -3.13433</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">0.000093 0.000015 0.003628 0.000776</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.622619e-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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 4 6 8 9 5 7 10 11 5 16 17 18 19 7 12 13 20 21 22 23 24 25 26 27 28 29 30 31 14 32 15 33 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8311 1.5551 1.5461 1.5597 1.5559 1.5549 1.5461 1.5597 1.5562 1.5362 1.1077 1.1082 1.1077 1.1083 1.43 1.4223 1.4213 1.1051 1.1045 1.1065 1.1046 1.1064 1.1052 1.1051 1.1045 1.1067 1.1047 1.1065 1.1052 1.4006 1.0937 1.4087 1.0952 1.406 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 16 3 3 3 4 4 18 2 2 7 3 3 6 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 6 6 14 7 7 15 1 1 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 8 9 8 9 9 7 10 11 10 11 11 5 16 17 16 17 17 4 18 19 18 19 19 7 12 12 6 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 12 15 15 14 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.243 109.9976 107.723 108.8902 111.3153 108.6496 110.2448 109.9982 107.671 109.0015 111.328 108.5719 112.7086 108.5146 109.1093 110.1724 109.6717 106.4614 112.6549 108.5984 109.0563 110.1566 109.648 106.5314 123.2604 117.8603 118.8584 122.9745 118.581 118.4252 110.9466 111.7036 110.1788 107.4612 108.1027 108.3178 112.5541 109.569 111.1289 107.2364 108.0227 108.1594 110.9555 111.7005 110.2089 107.4608 108.0925 108.2905 112.5355 109.5726 111.1171 107.244 108.0506 108.1517 120.7313 120.1409 119.1272 122.7562 119.3268 117.9157 119.1139 119.2398 121.6461 117.5609 121.3278 121.111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 16 16 16 17 17 17 2 2 12 12 2 2 7 7 3 3 6 6 6 6 32 32 7 7 33 33 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">5 16 17 5 16 17 5 16 17 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 18 19 4 18 19 4 18 19 6 13 6 13 6 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 18 19 3 18 19 3 18 19 3 13 3 13 14 32 14 32 15 33 15 33 1 15 1 15 14 34 14 34 13 34 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-44.8641 -167.1654 77.2218 75.2297 -47.0716 -162.6844 -166.5048 71.1939 -44.4189 15.4228 -166.2603 -105.3367 72.9802 134.9065 -46.7766 -178.8506 -58.9719 61.47 -57.9406 61.9382 -177.62 63.4569 -176.6643 -56.2225 -171.3825 -52.1628 67.308 67.6459 -173.1344 -53.6636 -52.2535 66.9662 -173.563 -45.5166 -167.8216 76.4654 74.7168 -47.5882 -163.3012 -167.1411 70.5539 -45.1591 16.0642 -165.5592 -104.7676 73.6089 135.4921 -46.1313 -179.2834 -59.4011 61.0247 -58.3007 61.5816 -177.9926 63.1323 -176.9854 -56.5597 -171.4581 -52.2383 67.2178 67.594 -173.1862 -53.73 -52.4007 66.8192 -173.7247 63.0276 -175.5492 -58.6195 -175.6086 -54.1854 62.7443 -58.7406 62.6826 179.6123 -1.5571 -179.936 -179.8581 1.763 -179.5649 0.7318 -1.1718 179.1249 -179.6765 0.7515 -1.2251 179.2029 -179.9025 -0.0481 -0.1962 179.6581 0.0264 -179.7728 179.6041 -0.1951 -179.5201 0.2796 0.6258</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.3098"
                                 y3="-0.0943"
                                 z3="0.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.6650"
                                 y3="-1.7254"
                                 z3="-0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.6330"
                                 y3="1.1780"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1027"
                                 y3="-1.2905"
                                 z3="-0.3663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.5201"
                                 y3="-0.0319"
                                 z3="0.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3038"
                                 y3="-0.5361"
                                 z3="-0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1442"
                                 y3="0.8080"
                                 z3="0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6488"
                                 y3="-2.3715"
                                 z3="1.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2614"
                                 y3="-2.8023"
                                 z3="-1.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0155"
                                 y3="1.7023"
                                 z3="-1.3948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9505"
                                 y3="2.2833"
                                 z3="1.0425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.6950"
                                 y3="-0.7828"
                                 z3="0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8204"
                                 y3="1.8402"
                                 z3="-0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6251"
                                 y3="0.2547"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.1871"
                                 y3="1.5683"
                                 z3="-0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.8110"
                                 y3="-2.0968"
                                 z3="-0.1357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.1886"
                                 y3="-1.1190"
                                 z3="-1.4467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5717"
                                 y3="0.1876"
                                 z3="0.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.4803"
                                 y3="-0.2189"
                                 z3="1.4560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3341"
                                 y3="-2.7959"
                                 z3="1.6351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.8798"
                                 y3="-1.6468"
                                 z3="2.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.3787"
                                 y3="-3.1863"
                                 z3="1.4669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6838"
                                 y3="-3.2945"
                                 z3="-0.7881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0202"
                                 y3="-3.5918"
                                 z3="-1.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.1517"
                                 y3="-2.3681"
                                 z3="-2.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.4850"
                                 y3="2.6312"
                                 z3="-1.6359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.7698"
                                 y3="0.9826"
                                 z3="-2.1832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0886"
                                 y3="1.9161"
                                 z3="-1.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4884"
                                 y3="3.2428"
                                 z3="0.7874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.0307"
                                 y3="2.4617"
                                 z3="1.1059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.5988"
                                 y3="2.0024"
                                 z3="2.0422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0628"
                                 y3="-1.8062"
                                 z3="0.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5156"
                                 y3="2.8832"
                                 z3="-0.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.8931"
                                 y3="2.3943"
                                 z3="-0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H19Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.235434 0.000000 6.077483 3.060538 0.000000 6.534586 1.544951 2.540381 0.000000 6.839389 2.540436 1.544814 1.519347 0.000000 4.030401 1.533959 2.586428 2.547090 2.894266 0.000000 4.544506 2.586393 1.534090 2.894265 2.547165 1.416862 0.000000 5.627736 1.544797 3.937425 2.529141 3.165758 2.501664 3.508184 0.000000 5.417953 1.547402 4.338259 2.475843 3.844502 2.552850 3.760128 2.506284 0.000000 6.726131 3.937684 1.544837 3.165797 2.528968 3.508368 2.501803 5.125006 4.847079 0.000000 6.774099 4.338066 1.547433 3.844467 2.475806 3.759999 2.552859 4.846468 5.749191 2.506435 0.000000 2.703942 2.541327 3.862685 3.850028 4.296933 1.413054 2.431738 3.153089 3.001782 4.681889 4.873851 0.000000 3.990010 3.862678 2.541385 4.296871 3.850073 2.431847 1.413039 4.681839 4.873988 3.152933 3.001869 2.765189 0.000000 1.720564 3.840001 4.357054 4.987574 5.166636 2.452335 2.824034 4.423045 4.331784 5.058035 5.111997 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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">34  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8491 6.7351 -1.8860 1.0360 0.0385 -0.4371</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.1408 15.8938 -0.3258 -12.0626 5.8246 -0.1491 -23.1233 0.5700 -0.6802 -0.5256</array>
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                  </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>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.111787"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.191825"
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                                 y3="-2.716795"
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                                 x3="-0.124566"
                                 y3="-2.377697"
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                                 y3="0.940889"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.483448"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.041549"
                                 y3="2.499018"
                                 z3="1.101143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.587603"
                                 y3="2.049349"
                                 z3="2.045463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.057708"
                                 y3="-1.83177"
                                 z3="-0.004889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.483857"
                                 y3="2.894846"
                                 z3="0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.926661"
                                 y3="2.4111"
                                 z3="-0.010462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H19Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.324562 0.000000 6.204347 3.119646 0.000000 6.629275 1.555051 2.572485 0.000000 6.946428 2.573443 1.554864 1.536223 0.000000 4.132301 1.546114 2.615707 2.544097 2.897802 0.000000 4.659743 2.619268 1.546079 2.902228 2.543942 1.430007 0.000000 5.715236 1.559656 4.003422 2.551383 3.207427 2.526739 3.546821 0.000000 5.466897 1.555850 4.399355 2.512345 3.893907 2.561241 3.790013 2.530840 0.000000 6.855733 3.994875 1.559717 3.200782 2.551289 3.540812 2.528512 5.192933 4.904490 0.000000 6.890753 4.406142 1.556152 3.894344 2.511605 3.791435 2.561655 4.924886 5.818616 2.529901 0.000000 2.794727 2.543339 3.900585 3.850961 4.310467 1.422269 2.455816 3.169782 2.982208 4.720472 4.912849 0.000000 4.101101 3.898048 2.552030 4.314746 3.853852 2.449463 1.421275 4.717503 4.904312 3.188678 2.991099 2.793270 0.000000 1.831122 3.846014 4.373289 4.986349 5.166639 2.453683 2.828722 4.438135 4.321928 5.082161 5.119857 1.400631 2.407106 0.000000 2.800894 4.409572 3.874053 5.205350 5.015388 2.865228 2.484171 5.111849 5.152710 4.470543 4.340549 2.450521 1.408713 1.405999 0.000000 7.484818 2.176945 3.528576 1.107683 2.181869 3.484372 3.961957 2.666221 2.821766 4.131199 4.686059 4.692260 5.382134 5.922832 6.241736 0.000000 6.818455 2.185069 2.807985 1.108174 2.175820 2.923184 3.167269 3.490433 2.606744 2.860565 4.275938 4.147023 4.471551 5.197893 5.360770 1.775017 0.000000 8.002725 3.529136 2.177867 2.181657 1.107667 3.959086 3.486011 4.135741 4.685863 2.671311 2.816197 5.380050 4.699896 6.205469 5.953446 2.487267 2.534305 0.000000 7.028625 2.807828 2.184280 2.175579 1.108261 3.156166 2.915657 2.868486 4.277496 3.491380 2.610180 4.457113 4.138939 5.311414 5.213932 2.534646 3.092506 1.775884 0.000000 5.073220 2.210431 4.725839 3.521195 4.173385 2.762370 3.947114 1.105065 2.809272 5.930859 5.593384 2.875049 4.890055 4.083902 4.979670 3.712237 4.350123 5.164569 3.810287 0.000000 6.039865 2.219576 3.695505 2.809276 2.903121 2.806232 3.437474 1.104497 3.510840 5.079399 4.300359 3.589534 4.555101 4.659537 5.096740 2.963851 3.870846 3.807849 2.224829 1.781447 0.000000 6.675359 2.201726 4.740339 2.807278 3.657841 3.495377 4.501388 1.106537 2.738167 5.821012 5.683283 4.150656 5.749510 5.473849 6.186336 2.466662 3.714618 4.389055 3.326126 1.790389 1.792363 0.000000 4.932161 2.226885 5.164052 3.498455 4.769633 2.908074 4.293968 2.742351 1.104557 5.775937 6.502698 2.804158 5.223869 4.112888 5.186059 3.779804 3.686828 5.649483 5.002342 2.569641 3.794287 2.993847 0.000000 6.530234 2.190448 4.990537 2.673123 4.178696 3.512206 4.647601 2.818972 1.106441 5.446355 6.392184 4.051151 5.867471 5.411908 6.217124 2.537468 2.767001 4.793995 4.533671 3.247939 3.810601 2.573273 1.780037 0.000000 5.458201 2.209481 4.405796 2.823476 4.155432 2.776556 3.800382 3.505897 1.105200 4.569690 5.920382 3.158977 4.792405 4.315551 5.037406 3.315671 2.474998 4.861745 4.768199 3.792928 4.384648 3.789972 1.787988 1.791063 0.000000 6.649784 4.722346 2.210616 4.170532 3.521220 3.947118 2.767662 5.935439 5.577205 1.105089 2.805408 4.902607 2.902024 4.960698 4.117316 5.162713 3.807830 3.714872 4.350184 6.546794 5.808856 6.672127 6.342142 6.245955 5.142020 0.000000 6.762905 3.681067 2.219564 2.897374 2.812596 3.426675 2.805431 5.071503 4.272008 1.104462 3.510307 4.550741 3.602072 5.064253 4.690927 3.805993 2.219055 2.976953 3.872660 5.795663 5.190361 5.607589 5.190135 4.769221 3.767838 1.781433 0.000000 7.944204 4.728217 2.202256 3.644408 2.804049 4.493773 3.497131 5.819208 5.658299 1.106657 2.740099 5.750528 4.171845 6.156158 5.506444 4.377189 3.306915 2.467199 3.716859 6.666863 5.614146 6.323007 6.608059 6.041375 5.363301 1.790390 1.792123 0.000000 6.851219 5.169143 2.227048 4.769436 3.497966 4.295144 2.907938 5.794841 6.499077 2.741947 1.104722 5.235185 2.816540 5.157226 4.125772 5.649327 5.000611 3.776338 3.689324 6.356717 5.218565 6.630649 7.131888 7.173090 6.473950 2.565247 3.792688 2.998795 0.000000 7.971370 4.995847 2.190810 4.177023 2.672898 4.647705 3.512663 5.467028 6.390401 2.816593 1.106510 5.873888 4.061364 6.183417 5.431428 4.792759 4.527067 2.530351 2.776111 6.263038 4.797317 6.068203 7.175223 6.814594 6.499759 3.240963 3.810295 2.573099 1.780311 0.000000 6.693412 4.418909 2.209626 4.158905 2.821689 3.805780 2.777386 4.597585 5.929653 3.505323 1.105238 4.803165 3.161212 5.006009 4.330068 4.863763 4.770408 3.306581 2.475349 5.166672 3.803163 5.396048 6.487910 6.511331 6.208531 3.790809 4.384401 3.790997 1.788468 1.791061 0.000000 2.896494 2.726707 4.796151 4.218198 4.948256 2.186557 3.451961 3.108310 2.708827 5.605129 5.870320 1.093658 3.886706 2.156170 3.429972 4.877557 4.533084 6.010208 5.038104 2.547233 3.768996 3.933324 2.144380 3.713315 3.042981 5.873212 5.304208 6.606018 6.274558 6.780962 5.705726 0.000000 4.952134 4.790892 2.727307 4.947462 4.214723 3.443260 2.178169 5.601697 5.859428 3.124944 2.706122 3.888431 1.095239 3.393827 2.151437 6.007949 5.046840 4.878900 4.519774 5.861529 5.307701 6.605185 6.262452 6.771865 5.691410 2.573318 3.780988 3.954539 2.146459 3.714319 3.030993 4.981760 0.000000 2.940848 5.502903 4.738841 6.268346 5.990476 3.958746 3.475088 6.165589 6.204365 5.209802 4.989053 3.442788 2.186817 2.182085 1.093532 7.315959 6.384034 6.879160 6.173261 5.974831 6.102734 7.249914 6.184581 7.280809 6.034827 4.667549 5.497680 6.204853 4.562932 6.071484 4.973557 4.330942 2.490266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7735096 0.3900741 0.2934951</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= 192 192 192 192 192 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="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= 8778 NPrTT= 43149 LenC2= 8232 LenP2D= 27484.</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= 196 RedAO= T EigKep= 4.42D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 191 191 191 191 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">-1003.72098661891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.82182382951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100837210601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.07348339997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251659570459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.07370459639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221196425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10501646526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031311868867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10530309668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286631423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10533060451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027507835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10533557214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004967626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528883488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046737263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528889738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528898770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528931917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528932363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528932385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528932380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.10528932382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1004.10528932</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.000539773568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.621277558056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.483575885051e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   498073600 MDV=   311566912</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311566912 LenY=   311528055</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=  19306 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">-1.03232338e+00 2.04332922e-02 -5.85190326e-03</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 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047040471 -0.010111667 0.000636445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002124026 -0.008991400 -0.003440121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007260405 0.004760953 0.003445075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162343 0.002455149 0.001553141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001054414 -0.001592972 -0.001540501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000734717 -0.001139798 -0.000849062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006193467 0.003477310 0.000885147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581977 -0.000408165 0.004258175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004431269 0.000848194 -0.000992383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133561 0.000702389 -0.004014224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004078284 0.001978234 0.000820364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823166 -0.009256442 0.000193141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005439582 -0.001057162 -0.000079581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033354781 -0.002262822 0.000372445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057551 0.019352434 -0.000892286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087817 -0.007040349 0.001844127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001717261 0.000793155 -0.007164976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005229972 0.004887495 -0.001789081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915321 0.000423985 0.007100536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006081309 -0.001274177 0.000374825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001803652 0.004313339 0.004126694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004942161 -0.004940457 -0.001034415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006196436 -0.002466848 0.001661943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005556605 -0.003251583 0.001117903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344877 0.002697653 -0.005335388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986780 0.004644011 -0.000431891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001171426 -0.004581520 -0.004146487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007003981 0.001060858 0.000925185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003428015 0.005696263 -0.001676823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006412676 -0.000667876 -0.001033997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936503 -0.001985252 0.005380460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968085 -0.004947108 -0.000897981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003469081 0.004667682 0.000866346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005150207 0.003216494 -0.000242756</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047040471</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007068452</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">-1004.11413205855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414794386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015885313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414771483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414803724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414804387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414804639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414804647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414804650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414804647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1004.11414805</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">9.998098458211e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.595014341898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470876274467e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   498073600 MDV=   311566912</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311566912 LenY=   311528055</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.998098458211D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1581.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 21:38:36 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.014266 0.197883 0.201927 -0.514481 -0.513641 0.335937 0.337593 -0.759719 -0.756248 -0.761069 -0.757974 -0.349287 -0.409589 -0.238558 -0.264952 0.210243 0.219413 0.209060 0.219468 0.223020 0.230794 0.219604 0.213675 0.219719 0.227217 0.220961 0.230828 0.219261 0.211777 0.219278 0.227183 0.253567 0.239919 0.251454</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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">7   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">8   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">9   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">10  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">11  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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|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="196">0.74383 1.22403 0.97457 1.01033 1.08624 0.92799 1.78288 1.80227 1.80246 0.22893 0.22742 0.22799 0.66946 0.91646 0.91261 0.59286 0.95782 0.98756 1.17437 0.81390 0.72157 0.54985 0.86169 0.85238 0.85524 0.06044 -0.02692 -0.04190 1.17437 0.81391 0.72135 0.54762 0.84921 0.86562 0.85424 0.04981 -0.01727 -0.04118 1.17429 0.81413 0.71979 0.66103 0.86742 0.88784 0.90534 0.12638 0.15562 0.18014 1.17429 0.81413 0.71984 0.66013 0.89455 0.86151 0.90450 0.20651 0.07494 0.17992 1.17442 0.81372 0.75021 0.49475 0.90525 0.90761 0.75766 -0.12152 -0.22916 0.22556 1.17440 0.81374 0.74863 0.48987 0.90552 0.90811 0.76374 -0.10360 -0.25147 0.22290 1.17427 0.81423 0.72506 0.71029 0.92253 0.90662 0.86928 0.23607 0.23508 0.14960 1.17427 0.81423 0.72501 0.71770 0.91749 0.89004 0.89287 0.20936 0.20301 0.19694 1.17428 0.81423 0.72512 0.70862 0.91453 0.91359 0.86971 0.22739 0.24458 0.15049 1.17427 0.81423 0.72495 0.71672 0.91690 0.88934 0.89343 0.22648 0.18727 0.19874 1.17432 0.81393 0.74825 0.53937 0.91604 0.93715 0.78232 0.01242 0.16992 0.23916 1.17436 0.81397 0.75143 0.55120 0.91628 0.94107 0.76333 0.04150 0.18493 0.25242 1.17450 0.81390 0.74473 0.70039 0.75081 0.95157 0.83088 -0.05003 -0.00435 0.25413 1.17436 0.81405 0.74961 0.54516 0.93275 0.91408 0.77671 0.09771 0.05049 0.23721 0.51428 0.28172 0.51499 0.27520 0.51432 0.28291 0.51493 0.27561 0.51201 0.26285 0.51254 0.26075 0.51152 0.27370 0.51358 0.27504 0.51080 0.27398 0.51058 0.26412 0.51202 0.26633 0.51260 0.26036 0.51156 0.27407 0.51356 0.27791 0.51085 0.27426 0.51062 0.26420 0.51389 0.23126 0.51729 0.24990 0.51244 0.23398</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 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.075713 0.179374 0.182314 -0.491976 -0.490312 0.321512 0.328160 -0.743043 -0.740925 -0.742528 -0.742341 -0.332853 -0.390481 -0.166529 -0.292133 0.203998 0.209816 0.202772 0.209459 0.225132 0.226714 0.214782 0.211380 0.215219 0.225299 0.221648 0.227040 0.214370 0.208530 0.214886 0.225179 0.254848 0.232813 0.253589</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">-1.22835061e+00 4.43850105e-02 -2.46503703e-03</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">-3.1222 0.1128 -0.0063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1242</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4649 -91.7546 -101.2496</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1100 0.0167 -0.1909</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.6419 8.0684 -1.4265 1.1100 0.0167 -0.1909</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.6766 16.8058 -0.0563 -12.7032 8.0725 0.1455 -24.6873 0.9046 -0.4912 -0.4411</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3228.2574 -1632.2122 -467.8332 44.2508 0.4388 65.6893 -9.0250 -2.1751 4.1722 -760.8843 -611.0728 -376.6878 -2.1097 1.2793 11.7427</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">-1004.114148</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.093E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.221E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.9380643,5.9986661,-1.0606018,0.8252763,0.012434,-0.141902</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2283506 0.044385 -0.002465</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.40312096"
                        y3="-0.13219223"
                        z3="0.00735842">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000035202 -0.000003898 -0.000006432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000249 0.000020244 0.000010159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015237 -0.000008178 0.000013531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010006 -0.000075167 0.000006618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000028048 0.000072846 0.000002522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000039356 -0.000018776 -0.000039319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000025895 -0.000006985 -0.000048693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006270 0.000000056 -0.000051931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010072 0.000002277 0.000034093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018685 -0.000007306 0.000054284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000027994 -0.000014847 -0.000025274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000034544 -0.000007182 0.000008436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009869 0.000057664 0.000018132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000042164 -0.000018352 0.000001527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000613 -0.000054929 -0.000007651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006174 -0.000013557 -0.000007656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016816 0.000001831 0.000014078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010921 0.000029833 0.000016854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009698 0.000002929 -0.000004147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017895 -0.000015471 0.000013386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008109 0.000000887 0.000009057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020295 -0.000019528 0.000008276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001592 -0.000019755 -0.000006244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022486 -0.000004304 0.000004344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010180 0.000015452 -0.000007533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014086 0.000024692 -0.000013166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007672 0.000012380 -0.000010306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016315 0.000019831 -0.000001541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000034700 0.000025426 0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002602 0.000009365 -0.000000743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000016350 -0.000007462 0.000009424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010975 -0.000010441 0.000003000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000837 -0.000004393 0.000007146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013536 0.000014819 -0.000004310</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.66793267"
                        y3="-1.75553035"
                        z3="-0.00486837"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6557256"
                        y3="1.20358388"
                        z3="0.00524455"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.11178676"
                        y3="-1.30143254"
                        z3="-0.36160801"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.53239447"
                        y3="-0.02427099"
                        z3="0.38131101"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.29133724"
                        y3="-0.54300446"
                        z3="-0.01202368"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15956703"
                        y3="0.81389449"
                        z3="0.00873962"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.64836597"
                        y3="-2.40651511"
                        z3="1.41229895"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23596074"
                        y3="-2.82458905"
                        z3="-1.04946599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04257749"
                        y3="1.72038954"
                        z3="-1.41460566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9499901"
                        y3="2.32858687"
                        z3="1.0393554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.68983095"
                        y3="-0.80184171"
                        z3="-0.00381524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.81300834"
                        y3="1.85023989"
                        z3="-0.00165323"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6127183"
                        y3="0.25173985"
                        z3="-0.00051754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.19845512"
                        y3="1.5953125"
                        z3="-0.00614706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.8093421"
                        y3="-2.12856175"
                        z3="-0.12447016"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.18043563"
                        y3="-1.1365619"
                        z3="-1.45529633"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.59060097"
                        y3="0.21576825"
                        z3="0.15881046"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47029355"
                        y3="-0.19182542"
                        z3="1.47507073"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.37513085"
                        y3="-2.71679461"
                        z3="1.69041707"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.00478346"
                        y3="-1.7061712"
                        z3="2.18844284"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.29613081"
                        y3="-3.30347483"
                        z3="1.42929747"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.71852396"
                        y3="-3.31366103"
                        z3="-0.78524162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00540858"
                        y3="-3.61750751"
                        z3="-1.10814183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.12456552"
                        y3="-2.37769681"
                        z3="-2.05412837"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.41953276"
                        y3="2.58621319"
                        z3="-1.70337234"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.90404384"
                        y3="0.94088923"
                        z3="-2.18468575"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.10221422"
                        y3="2.03918348"
                        z3="-1.42980762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48344825"
                        y3="3.29088763"
                        z3="0.76236125"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0415485"
                        y3="2.49901767"
                        z3="1.10114287"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.58760276"
                        y3="2.04934872"
                        z3="2.04546266"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.05770779"
                        y3="-1.83176996"
                        z3="-0.00488937"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.48385716"
                        y3="2.89484596"
                        z3="0.00068665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.92666111"
                        y3="2.4111003"
                        z3="-0.01046179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226686</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19Cl)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.40312"
                        y3="-0.13219"
                        z3="0.00736"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.66793"
                        y3="-1.75553"
                        z3="-0.00487"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.65573"
                        y3="1.20358"
                        z3="0.00525"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.11179"
                        y3="-1.30143"
                        z3="-0.36161"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.53239"
                        y3="-0.02427"
                        z3="0.38131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.29134"
                        y3="-0.5430"
                        z3="-0.01202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15957"
                        y3="0.81389"
                        z3="0.00874"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.64837"
                        y3="-2.40652"
                        z3="1.4123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23596"
                        y3="-2.82459"
                        z3="-1.04947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04258"
                        y3="1.72039"
                        z3="-1.41461"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94999"
                        y3="2.32859"
                        z3="1.03936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.68983"
                        y3="-0.80184"
                        z3="-0.00382"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.81301"
                        y3="1.85024"
                        z3="-0.00165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.61272"
                        y3="0.25174"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.19846"
                        y3="1.59531"
                        z3="-0.00615"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.80934"
                        y3="-2.12856"
                        z3="-0.12447"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.18044"
                        y3="-1.13656"
                        z3="-1.4553"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5906"
                        y3="0.21577"
                        z3="0.15881"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47029"
                        y3="-0.19183"
                        z3="1.47507"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.37513"
                        y3="-2.7168"
                        z3="1.69042"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.00478"
                        y3="-1.70617"
                        z3="2.18844"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.29613"
                        y3="-3.30348"
                        z3="1.4293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.71852"
                        y3="-3.31366"
                        z3="-0.78524"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00541"
                        y3="-3.61751"
                        z3="-1.10814"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.12457"
                        y3="-2.3777"
                        z3="-2.05413"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.41953"
                        y3="2.58621"
                        z3="-1.70337"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.90404"
                        y3="0.94089"
                        z3="-2.18469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.10221"
                        y3="2.03918"
                        z3="-1.42981"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48345"
                        y3="3.29089"
                        z3="0.76236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.04155"
                        y3="2.49902"
                        z3="1.10114"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5876"
                        y3="2.04935"
                        z3="2.04546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.05771"
                        y3="-1.83177"
                        z3="-0.00489"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.48386"
                        y3="2.89485"
                        z3="0.00069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.92666"
                        y3="2.4111"
                        z3="-0.01046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C14H19Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</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/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/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-15293.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=000226686-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226686</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 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 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 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 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 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">0.000244 0.000059 0.013640 0.004193</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">-2.488034e-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">1120.2140560252</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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="4.403121"
                                 y3="-0.132192"
                                 z3="0.007358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.667933"
                                 y3="-1.75553"
                                 z3="-0.004868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.655726"
                                 y3="1.203584"
                                 z3="0.005245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.111787"
                                 y3="-1.301433"
                                 z3="-0.361608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.532394"
                                 y3="-0.024271"
                                 z3="0.381311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.291337"
                                 y3="-0.543004"
                                 z3="-0.012024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.159567"
                                 y3="0.813894"
                                 z3="0.00874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.648366"
                                 y3="-2.406515"
                                 z3="1.412299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.235961"
                                 y3="-2.824589"
                                 z3="-1.049466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.042577"
                                 y3="1.72039"
                                 z3="-1.414606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.94999"
                                 y3="2.328587"
                                 z3="1.039355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.689831"
                                 y3="-0.801842"
                                 z3="-0.003815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.813008"
                                 y3="1.85024"
                                 z3="-0.001653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.612718"
                                 y3="0.25174"
                                 z3="-0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.198455"
                                 y3="1.595313"
                                 z3="-0.006147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.809342"
                                 y3="-2.128562"
                                 z3="-0.12447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.180436"
                                 y3="-1.136562"
                                 z3="-1.455296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.590601"
                                 y3="0.215768"
                                 z3="0.15881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.470294"
                                 y3="-0.191825"
                                 z3="1.475071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.375131"
                                 y3="-2.716795"
                                 z3="1.690417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.004783"
                                 y3="-1.706171"
                                 z3="2.188443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.296131"
                                 y3="-3.303475"
                                 z3="1.429297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.718524"
                                 y3="-3.313661"
                                 z3="-0.785242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.005409"
                                 y3="-3.617508"
                                 z3="-1.108142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.124566"
                                 y3="-2.377697"
                                 z3="-2.054128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.419533"
                                 y3="2.586213"
                                 z3="-1.703372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.904044"
                                 y3="0.940889"
                                 z3="-2.184686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.102214"
                                 y3="2.039183"
                                 z3="-1.429808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.483448"
                                 y3="3.290888"
                                 z3="0.762361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.041549"
                                 y3="2.499018"
                                 z3="1.101143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.587603"
                                 y3="2.049349"
                                 z3="2.045463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.057708"
                                 y3="-1.83177"
                                 z3="-0.004889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.483857"
                                 y3="2.894846"
                                 z3="0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.926661"
                                 y3="2.4111"
                                 z3="-0.010462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H19Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.324562 0.000000 6.204348 3.119646 0.000000 6.629275 1.555050 2.572486 0.000000 6.946428 2.573443 1.554863 1.536223 0.000000 4.132301 1.546114 2.615707 2.544097 2.897801 0.000000 4.659743 2.619267 1.546080 2.902228 2.543941 1.430006 0.000000 5.715236 1.559656 4.003422 2.551383 3.207426 2.526739 3.546821 0.000000 5.466897 1.555851 4.399355 2.512345 3.893907 2.561242 3.790012 2.530840 0.000000 6.855732 3.994875 1.559718 3.200783 2.551290 3.540811 2.528513 5.192934 4.904490 0.000000 6.890753 4.406142 1.556151 3.894345 2.511604 3.791435 2.561655 4.924886 5.818616 2.529901 0.000000 2.794727 2.543339 3.900585 3.850962 4.310467 1.422269 2.455816 3.169782 2.982208 4.720472 4.912849 0.000000 4.101101 3.898047 2.552030 4.314746 3.853851 2.449462 1.421275 4.717503 4.904312 3.188677 2.991099 2.793271 0.000000 1.831122 3.846014 4.373289 4.986349 5.166638 2.453683 2.828722 4.438135 4.321928 5.082160 5.119857 1.400631 2.407106 0.000000 2.800894 4.409573 3.874054 5.205351 5.015387 2.865228 2.484171 5.111850 5.152711 4.470543 4.340548 2.450522 1.408713 1.405999 0.000000 7.484818 2.176945 3.528577 1.107682 2.181870 3.484372 3.961957 2.666221 2.821766 4.131200 4.686059 4.692260 5.382134 5.922832 6.241737 0.000000 6.818456 2.185069 2.807986 1.108174 2.175820 2.923184 3.167269 3.490433 2.606744 2.860566 4.275938 4.147023 4.471551 5.197893 5.360770 1.775017 0.000000 8.002725 3.529135 2.177867 2.181656 1.107668 3.959086 3.486011 4.135741 4.685863 2.671311 2.816197 5.380050 4.699896 6.205469 5.953446 2.487267 2.534305 0.000000 7.028625 2.807828 2.184279 2.175580 1.108261 3.156166 2.915657 2.868486 4.277497 3.491381 2.610180 4.457114 4.138939 5.311414 5.213932 2.534647 3.092506 1.775884 0.000000 5.073220 2.210431 4.725839 3.521195 4.173385 2.762371 3.947113 1.105065 2.809272 5.930859 5.593384 2.875048 4.890056 4.083902 4.979670 3.712237 4.350123 5.164569 3.810287 0.000000 6.039865 2.219576 3.695505 2.809276 2.903121 2.806232 3.437473 1.104497 3.510840 5.079399 4.300359 3.589533 4.555101 4.659536 5.096740 2.963851 3.870846 3.807849 2.224829 1.781447 0.000000 6.675359 2.201726 4.740339 2.807278 3.657841 3.495377 4.501387 1.106538 2.738167 5.821012 5.683283 4.150656 5.749510 5.473849 6.186336 2.466662 3.714618 4.389055 3.326127 1.790389 1.792363 0.000000 4.932161 2.226885 5.164052 3.498455 4.769633 2.908074 4.293968 2.742351 1.104558 5.775937 6.502698 2.804158 5.223869 4.112888 5.186059 3.779804 3.686828 5.649483 5.002343 2.569641 3.794287 2.993847 0.000000 6.530235 2.190449 4.990538 2.673123 4.178697 3.512207 4.647601 2.818973 1.106442 5.446356 6.392184 4.051152 5.867472 5.411909 6.217125 2.537468 2.767002 4.793995 4.533672 3.247939 3.810601 2.573273 1.780037 0.000000 5.458202 2.209481 4.405796 2.823476 4.155432 2.776556 3.800382 3.505897 1.105200 4.569691 5.920382 3.158978 4.792405 4.315551 5.037406 3.315670 2.474998 4.861744 4.768199 3.792928 4.384648 3.789971 1.787988 1.791063 0.000000 6.649784 4.722346 2.210616 4.170532 3.521220 3.947117 2.767663 5.935439 5.577205 1.105088 2.805407 4.902607 2.902024 4.960698 4.117316 5.162713 3.807830 3.714871 4.350183 6.546794 5.808855 6.672126 6.342142 6.245955 5.142020 0.000000 6.762905 3.681067 2.219565 2.897374 2.812596 3.426674 2.805431 5.071503 4.272008 1.104462 3.510307 4.550741 3.602072 5.064253 4.690928 3.805993 2.219055 2.976953 3.872661 5.795663 5.190362 5.607589 5.190135 4.769222 3.767838 1.781433 0.000000 7.944203 4.728216 2.202256 3.644408 2.804049 4.493772 3.497131 5.819207 5.658299 1.106657 2.740099 5.750528 4.171845 6.156157 5.506444 4.377189 3.306914 2.467199 3.716859 6.666863 5.614146 6.323007 6.608059 6.041375 5.363300 1.790389 1.792122 0.000000 6.851219 5.169143 2.227048 4.769437 3.497966 4.295144 2.907938 5.794841 6.499077 2.741947 1.104722 5.235185 2.816539 5.157226 4.125771 5.649328 5.000611 3.776338 3.689324 6.356718 5.218566 6.630650 7.131888 7.173091 6.473950 2.565247 3.792688 2.998795 0.000000 7.971370 4.995847 2.190810 4.177024 2.672898 4.647706 3.512664 5.467028 6.390402 2.816594 1.106511 5.873888 4.061364 6.183417 5.431429 4.792760 4.527067 2.530352 2.776111 6.263039 4.797317 6.068204 7.175224 6.814594 6.499760 3.240963 3.810296 2.573100 1.780312 0.000000 6.693412 4.418909 2.209626 4.158906 2.821690 3.805780 2.777387 4.597585 5.929654 3.505324 1.105238 4.803166 3.161212 5.006010 4.330068 4.863764 4.770408 3.306581 2.475349 5.166673 3.803164 5.396049 6.487911 6.511332 6.208531 3.790809 4.384402 3.790997 1.788468 1.791062 0.000000 2.896494 2.726707 4.796151 4.218198 4.948256 2.186558 3.451961 3.108310 2.708828 5.605130 5.870320 1.093657 3.886706 2.156170 3.429972 4.877557 4.533085 6.010208 5.038105 2.547233 3.768996 3.933324 2.144380 3.713316 3.042982 5.873212 5.304209 6.606017 6.274558 6.780963 5.705727 0.000000 4.952134 4.790892 2.727307 4.947462 4.214723 3.443260 2.178169 5.601697 5.859428 3.124943 2.706121 3.888431 1.095239 3.393827 2.151437 6.007949 5.046840 4.878900 4.519774 5.861529 5.307700 6.605185 6.262453 6.771866 5.691410 2.573318 3.780989 3.954539 2.146459 3.714320 3.030993 4.981760 0.000000 2.940848 5.502903 4.738841 6.268346 5.990476 3.958745 3.475088 6.165588 6.204365 5.209801 4.989053 3.442788 2.186817 2.182085 1.093531 7.315959 6.384034 6.879160 6.173261 5.974831 6.102733 7.249913 6.184581 7.280810 6.034827 4.667549 5.497680 6.204853 4.562931 6.071485 4.973557 4.330942 2.490266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19Cl</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.168905"
                                 y3="-0.124406"
                                 z3="-0.004964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.811812"
                                 y3="1.757976"
                                 z3="0.002517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.950699"
                                 y3="-1.146347"
                                 z3="-0.00372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.277277"
                                 y3="1.379378"
                                 z3="0.359248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.762816"
                                 y3="0.12447"
                                 z3="-0.381994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.083731"
                                 y3="0.497665"
                                 z3="0.011898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.436454"
                                 y3="-0.834238"
                                 z3="-0.007088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.758188"
                                 y3="2.40498"
                                 z3="-1.415593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.325759"
                                 y3="2.80492"
                                 z3="1.045749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.36421"
                                 y3="-1.640429"
                                 z3="1.416706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.302112"
                                 y3="-2.256238"
                                 z3="-1.036318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.493703"
                                 y3="0.684118"
                                 z3="0.003962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.481449"
                                 y3="-1.919284"
                                 z3="0.005277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.361101"
                                 y3="-0.415602"
                                 z3="0.00264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.878185"
                                 y3="-1.736046"
                                 z3="0.010044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.931212"
                                 y3="2.240983"
                                 z3="0.120573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.354754"
                                 y3="1.219889"
                                 z3="1.453145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.832069"
                                 y3="-0.060416"
                                 z3="-0.159636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.691741"
                                 y3="0.286976"
                                 z3="-1.47597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.28004"
                                 y3="2.66172"
                                 z3="-1.693688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.149901"
                                 y3="1.722769"
                                 z3="-2.190876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.358889"
                                 y3="3.334086"
                                 z3="-1.434208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.652752"
                                 y3="3.243789"
                                 z3="0.781254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.053369"
                                 y3="3.636503"
                                 z3="1.102903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.237922"
                                 y3="2.354379"
                                 z3="2.051116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.7867"
                                 y3="-2.536762"
                                 z3="1.707031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.186013"
                                 y3="-0.867953"
                                 z3="2.185707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.438866"
                                 y3="-1.9042"
                                 z3="1.431881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.885861"
                                 y3="-3.240877"
                                 z3="-0.757696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.400977"
                                 y3="-2.370314"
                                 z3="-1.098365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.925431"
                                 y3="-1.997532"
                                 z3="-2.042665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.914138"
                                 y3="1.693732"
                                 z3="0.003698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.098933"
                                 y3="-2.945553"
                                 z3="0.004315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.563406"
                                 y3="-2.588249"
                                 z3="0.015895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H19Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7735096 0.3900741 0.2934951</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= 8778 NPrTT= 43149 LenC2= 8232 LenP2D= 27484.</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= 196 RedAO= T EigKep= 4.42D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 191 191 191 191 191 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">-1003.75822412704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84645312866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088229001619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.08284708837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236393959716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.08130736539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001539722979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11370351709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032396151696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11416618541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000462668323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11419231657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026131159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11419717052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004853947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414155684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055613680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414153152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414179090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414207255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414208063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414208097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414208100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.11414208099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1004.11414208</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.998099019419e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.595014489248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470876389200e+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=190329605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136546 IEndB=      136546 NGot=   402653184 MDV=   216146168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146168 LenY=   216107311</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=  19306 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= 402652644 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=190203004.</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= 19306 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= 8.16D-15 1.00D-09 XBig12= 2.93D+02 8.81D+00.</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= 8.16D-15 1.00D-09 XBig12= 5.34D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 4.54D-01 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 3.56D-04 1.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.54D-08 1.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 4.60D-12 2.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 2.20D-15 5.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 463 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 155.47 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">196.354 1.568 163.834 -0.001 0.058 106.218</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.389 3.714 291.900 -0.508 -1.234 172.124</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">PT2231.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 21:48:15 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.69449 -9.95883 -9.92121 -9.92055 -9.91760 -9.91381 -9.91234 -9.90861 -9.90764 -9.89207 -9.89185 -9.88553 -9.88538 -9.88524 -9.88521 -9.17351 -6.99914 -6.98559 -6.98532 -0.80580 -0.77573 -0.73828 -0.73383 -0.67458 -0.65962 -0.64780 -0.61946 -0.61669 -0.56998 -0.56082 -0.54590 -0.50773 -0.46848 -0.44437 -0.43202 -0.41977 -0.40283 -0.39915 -0.38612 -0.38511 -0.37466 -0.36501 -0.35525 -0.34954 -0.34346 -0.34187 -0.33117 -0.33018 -0.32547 -0.31636 -0.30307 -0.29926 -0.29738 -0.27699 -0.27043 -0.26598 -0.26493 -0.25811 -0.22376 -0.20798</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.04353 -0.03629 -0.00842 0.07229 0.08134 0.08535 0.09855 0.10441 0.11066 0.11374 0.11697 0.12281 0.12885 0.13691 0.14290 0.14501 0.14746 0.15454 0.15963 0.17337 0.17460 0.18060 0.18320 0.19069 0.19692 0.19855 0.20059 0.20938 0.21488 0.22100 0.22863 0.24802 0.25510 0.25777 0.26128 0.27143 0.28060 0.28726 0.28969 0.31087 0.31634 0.32914 0.32969 0.33631 0.34402 0.34990 0.36589 0.37358 0.37981 0.38801 0.39587 0.40099 0.40530 0.40775 0.41091 0.41606 0.42643 0.43024 0.44896 0.45122 0.45702 0.46064 0.49087 0.50293 0.51745 0.52715 0.53620 0.54734 0.57511 0.58254 0.60328 0.61803 0.64436 0.65445 0.66844 0.67861 0.70083 0.70437 0.72184 0.74383 0.77850 0.79487 0.83632 0.85876 0.89157 0.90648 0.92793 0.94660 0.95450 0.96157 0.98437 1.00168 1.01703 1.04009 1.07550 1.08126 1.08995 1.09655 1.11563 1.12465 1.13325 1.14633 1.15310 1.17680 1.18130 1.20344 1.20830 1.23920 1.26640 1.28516 1.30116 1.30744 1.34177 1.36263 1.44195 1.46832 1.48185 5.88444 5.91581 5.92204 8.83122 22.32580 22.51836 22.57652 22.59751 22.61155 22.62964 22.63278 22.64866 22.68799 22.70461 22.71673 22.74083 22.74484 22.80679 217.73450</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 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.075710 0.179261 0.182524 -0.491906 -0.490438 0.321543 0.328020 -0.742936 -0.740849 -0.742501 -0.742401 -0.332889 -0.390327 -0.166633 -0.292129 0.203992 0.209827 0.202766 0.209512 0.225106 0.226696 0.214764 0.211359 0.215213 0.225272 0.221650 0.227037 0.214352 0.208544 0.214888 0.225196 0.254799 0.232809 0.253588</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.075710 0.179261 0.182524 -0.078087 -0.078159 0.321543 0.328020 -0.076369 -0.089005 -0.079462 -0.093773 -0.078090 -0.157518 -0.166633 -0.038541</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">-1.22888336e+00 1.89051175e-02 2.05124992e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96353645e+02 1.56782196e+00 1.63833697e+02 -1.03218284e-03 5.83833493e-02 1.06218040e+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">-15.2911 -14.4346 -7.8357 -0.0009 -0.0008 0.0020 42.2685 63.1581 110.2725</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>
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                        id="a20"
                        x3="0.375131"
                        y3="-2.716795"
                        z3="1.690417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.004783"
                        y3="-1.706171"
                        z3="2.188443"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.296131"
                        y3="-3.303475"
                        z3="1.429297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.718524"
                        y3="-3.313661"
                        z3="-0.785242"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.005409"
                        y3="-3.617508"
                        z3="-1.108142"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.124566"
                        y3="-2.377697"
                        z3="-2.054128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.419533"
                        y3="2.586213"
                        z3="-1.703372"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.904044"
                        y3="0.940889"
                        z3="-2.184686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.102214"
                        y3="2.039183"
                        z3="-1.429808"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.483448"
                        y3="3.290888"
                        z3="0.762361"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.041549"
                        y3="2.499018"
                        z3="1.101143"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.587603"
                        y3="2.049349"
                        z3="2.045463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.057708"
                        y3="-1.83177"
                        z3="-0.004889"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.483857"
                        y3="2.894846"
                        z3="0.000687"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.926661"
                        y3="2.4111"
                        z3="-0.010462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19Cl/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,15,13,5,4,12,14,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s1s12;s13s14;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
