<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042319</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-May-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="1.5507"
                        y3="4.3230"
                        z3="-0.1708"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1087"
                        y3="-1.3298"
                        z3="0.0545"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0348"
                        y3="-3.0271"
                        z3="-0.3628"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1652"
                        y3="0.4087"
                        z3="0.0038"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.3791"
                        y3="-0.7242"
                        z3="-0.3111"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.0080"
                        y3="0.8922"
                        z3="1.0970"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.8843"
                        y3="-0.7375"
                        z3="-0.5515"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.4080"
                        y3="0.8173"
                        z3="0.5062"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.3277"
                        y3="-0.2563"
                        z3="-0.5748"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8238"
                        y3="0.0608"
                        z3="0.4485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9781"
                        y3="-0.3977"
                        z3="-0.7305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3394"
                        y3="0.3149"
                        z3="-0.1472"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7506"
                        y3="-2.0566"
                        z3="-0.1175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1157"
                        y3="-2.2121"
                        z3="0.5506"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6844"
                        y3="-0.0290"
                        z3="0.0306"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.0004"
                        y3="1.6740"
                        z3="-0.2100"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.6498"
                        y3="-3.6311"
                        z3="0.3910"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6736"
                        y3="0.9532"
                        z3="0.1228"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9864"
                        y3="2.6585"
                        z3="-0.0962"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.3216"
                        y3="2.2988"
                        z3="0.0673"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9430"
                        y3="0.2421"
                        z3="1.9790"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.7513"
                        y3="1.9132"
                        z3="1.3964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5599"
                        y3="-0.9992"
                        z3="-1.5633"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8001"
                        y3="-1.6250"
                        z3="0.0889"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6925"
                        y3="1.7757"
                        z3="0.0561"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.1533"
                        y3="0.5701"
                        z3="1.2689"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.0271"
                        y3="-1.0765"
                        z3="-0.3837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5787"
                        y3="0.1797"
                        z3="-1.5490"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8528"
                        y3="-0.7333"
                        z3="1.2078"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3761"
                        y3="0.9280"
                        z3="0.9435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9460"
                        y3="0.3482"
                        z3="-1.5342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4078"
                        y3="-1.2988"
                        z3="-1.1811"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.9794"
                        y3="-2.0201"
                        z3="1.6243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.0217"
                        y3="2.0022"
                        z3="-0.3690"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.7906"
                        y3="-3.8768"
                        z3="-0.6678"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.6279"
                        y3="-3.7311"
                        z3="0.8739"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.9696"
                        y3="-4.3699"
                        z3="0.8264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.7173"
                        y3="0.6751"
                        z3="0.2416"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0978"
                        y3="3.0552"
                        z3="0.1480"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6256999999998</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/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28512.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=000042319.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000042319</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="39">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">19 14 15 13 6 7 10 11 12 13 8 21 22 9 23 24 9 25 26 27 28 11 29 30 31 32 15 16 14 17 33 18 19 34 35 36 37 20 38 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7222 1.418 1.3685 1.2306 1.4626 1.4626 1.4554 1.4576 1.4243 1.3967 1.5214 1.0976 1.0945 1.5217 1.0943 1.0977 1.5257 1.0964 1.0947 1.0947 1.0964 1.5217 1.0991 1.0943 1.097 1.0953 1.3996 1.4021 1.5278 1.5246 1.0992 1.397 1.398 1.0852 1.096 1.0954 1.0946 1.392 1.0866 1.3924 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 6 6 7 11 11 12 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 4 11 11 29 5 5 5 10 10 31 5 5 15 3 3 5 2 2 2 13 13 17 2 2 12 12 12 19 14 14 14 35 35 36 15 15 20 1 1 16 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">15 7 10 10 12 13 13 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 16 16 5 14 14 13 17 33 17 33 33 12 18 18 19 34 34 35 36 37 36 37 37 20 38 38 16 20 20 19 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">112.3612 105.0421 112.4418 112.4468 119.833 120.0823 120.0438 102.9283 111.7582 112.1903 109.7171 111.5902 108.5903 102.9651 113.1232 111.9876 110.0395 109.7173 108.8652 105.1507 110.8038 111.5352 109.7496 111.7526 107.8643 105.1654 111.4949 110.8856 111.7106 109.7357 107.8655 110.336 111.0686 109.0176 109.4047 111.216 105.7156 111.2265 109.6263 107.4209 112.2748 110.4022 105.6332 118.8987 122.6137 118.4373 124.7488 121.7782 113.2896 114.1677 107.2885 108.6567 111.2223 107.3725 107.9551 122.2585 116.5899 121.0693 120.5597 121.8312 117.5956 110.7805 110.5876 111.6469 106.9001 108.2279 108.5368 119.864 120.4892 119.6464 119.9121 119.8247 120.2614 119.7938 119.2898 120.9157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">15 15 15 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 12 12 12 13 13 13 11 11 13 13 11 11 12 12 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 16 16 5 5 15 15 3 3 3 5 5 5 2 2 2 13 13 13 33 33 33 2 2 12 12 12 12 34 34 15 15 38 38 1 1 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">14 14 14 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">13 17 33 12 18 8 21 22 8 21 22 9 23 24 9 23 24 11 29 30 11 29 30 10 31 32 10 31 32 15 16 15 16 3 14 3 14 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 5 31 32 5 31 32 5 31 32 2 18 2 18 19 34 19 34 2 17 33 2 17 33 35 36 37 35 36 37 35 36 37 20 38 20 38 1 20 1 20 19 39 19 39 18 39 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">50.4557 174.1806 -69.3415 -29.7917 153.4755 -42.271 75.3954 -162.3616 -164.8706 -47.2041 75.0389 42.1335 160.8619 -75.6624 164.7298 -76.5417 46.934 -178.4027 60.0981 -55.9934 63.2741 -58.225 -174.3165 -81.868 42.8978 157.2125 100.4567 -134.7775 -20.4628 -169.1964 8.1809 8.4797 -174.143 5.2464 -169.8897 -172.4239 12.44 25.23 -93.2839 146.5361 -93.8669 147.6193 27.4393 145.7332 27.2194 -92.9606 -24.8781 -146.1202 93.6699 -145.7372 93.0208 -27.1892 94.5046 -26.7375 -146.9474 -0.2162 120.8846 -119.5342 119.0041 -119.8951 -0.3139 -121.3801 -0.2793 119.3019 178.7873 55.5243 -62.06 -58.7315 178.0055 60.4213 57.6788 -65.5842 176.8315 -0.1034 176.4855 -177.5912 -1.0023 -177.4331 1.1972 -0.0443 178.5861 142.1842 20.6043 -97.2998 -42.5166 -164.0965 77.9994 -63.8167 54.5222 175.4827 61.6929 -179.9683 -59.0078 179.244 -62.4172 58.5434 178.1981 -2.0407 1.4237 -178.8151 -179.811 0.6714 1.5021 -178.0156 -0.7774 179.5095 179.4594 -0.2538 -179.7748 -0.0664 -0.2568 179.4516</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11467 LenP2D= 36366.</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= 246 RedAO= T EigKep= 4.24D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 9 out of a maximum of 234</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="111">0.00131 0.00375 0.00486 0.00702 0.00910 0.00971 0.01020 0.01384 0.01652 0.01969 0.02057 0.02095 0.02125 0.02144 0.02157 0.02164 0.02183 0.02196 0.02249 0.02598 0.03176 0.03523 0.04429 0.04528 0.04561 0.04958 0.05092 0.05142 0.05184 0.05546 0.05625 0.05691 0.05749 0.05772 0.06019 0.06101 0.06246 0.07120 0.07370 0.08303 0.08436 0.08600 0.09186 0.09341 0.09443 0.09647 0.11521 0.12713 0.12850 0.14665 0.15891 0.15952 0.15999 0.16003 0.16020 0.16205 0.16938 0.19795 0.20660 0.20796 0.21897 0.22398 0.22849 0.23463 0.23742 0.24861 0.24945 0.25006 0.25204 0.26027 0.28081 0.28591 0.29395 0.30030 0.30402 0.30822 0.31646 0.33723 0.33801 0.33934 0.34015 0.34081 0.34089 0.34142 0.34172 0.34234 0.34255 0.34277 0.34302 0.34347 0.34360 0.34366 0.34673 0.34881 0.35190 0.35244 0.35379 0.36806 0.37289 0.37839 0.39057 0.40563 0.42049 0.42657 0.44668 0.45883 0.46079 0.46863 0.48624 0.50799 0.89334</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.87154478D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00215276 0.00000296 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">3.44825 2.81743 2.65678 2.39062 2.81256 2.81445 2.78298 2.80320 2.69730 2.64760 2.92815 2.11701 2.08771 2.93196 2.08588 2.11631 2.96250 2.08461 2.08576 2.08581 2.08455 2.92517 2.11552 2.09113 2.08414 2.08272 2.69333 2.67676 2.91396 2.88193 2.10317 2.65696 2.65864 2.06355 2.08339 2.08343 2.08184 2.67023 2.06670 2.65898 2.06506 1.98429 1.82932 1.99246 2.01556 2.10837 2.05523 2.11929 1.80989 1.94494 1.92906 1.92160 1.97573 1.88325 1.81019 1.94150 1.93797 1.96453 1.93046 1.87991 1.82668 1.92655 1.94350 1.92409 1.96251 1.88097 1.83113 1.93903 1.92804 1.96200 1.92504 1.87923 1.93270 1.96257 1.88670 1.89712 1.91118 1.87219 1.96000 1.91137 1.86232 1.91700 1.91522 1.89628 2.07040 2.13706 2.07418 2.13330 2.12906 2.01976 1.94395 1.86514 1.87709 1.96602 1.87897 1.93126 2.09804 2.07142 2.11227 2.07781 2.11642 2.08888 1.92557 1.91837 1.91565 1.90138 1.89015 1.91241 2.09903 2.07158 2.11256 2.06388 2.07992 2.13938 2.06345 2.10970 2.11002 0.87315 3.02719 -1.18179 -0.56848 2.63068 -0.73278 1.33379 -2.85541 -2.95508 -0.88851 1.20547 0.71983 2.83578 -1.35394 2.92792 -1.23932 0.85414 -2.92459 1.23241 -0.83101 1.23602 -0.89016 -2.95359 -1.54687 0.58779 2.63719 1.56888 -2.57965 -0.53026 -2.87781 0.20328 0.29060 -2.91150 0.03482 -3.05813 -3.13279 0.05744 0.44750 -1.62250 2.57219 -1.63512 2.57806 0.48956 2.53862 0.46861 -1.61989 -0.41724 -2.54161 1.65718 -2.51765 1.64116 -0.44324 1.66170 -0.46268 -2.54708 -0.01810 2.09118 -2.09454 2.05357 -2.12033 -0.02287 -2.13026 -0.02097 2.07649 3.02893 0.89747 -1.18605 -1.09010 3.06162 0.97810 0.95007 -1.18140 3.01827 -0.02379 3.05886 -3.10709 -0.02444 -3.06442 0.06441 0.01655 -3.13781 2.56479 0.46936 -1.66459 -0.62531 -2.72074 1.42849 -1.03182 1.06533 -3.11335 1.10849 -3.07755 -0.97304 -3.07048 -0.97334 1.13118 3.09673 -0.03910 0.01320 -3.12264 3.14070 0.00235 0.01166 -3.12668 0.00577 3.14090 3.14147 -0.00659 3.13119 -0.00393 -0.01368 3.13439</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="229">3.44792 2.81740 2.65697 2.39070 2.81247 2.81450 2.78293 2.80321 2.69723 2.64787 2.92800 2.11717 2.08774 2.93241 2.08589 2.11641 2.96252 2.08463 2.08577 2.08583 2.08456 2.92524 2.11566 2.09117 2.08416 2.08273 2.69348 2.67671 2.91419 2.88171 2.10325 2.65685 2.65872 2.06357 2.08340 2.08339 2.08189 2.67025 2.06672 2.65904 2.06509 1.98382 1.82934 1.99260 2.01577 2.10850 2.05518 2.11923 1.80952 1.94506 1.92906 1.92165 1.97594 1.88325 1.81057 1.94128 1.93785 1.96472 1.93038 1.87978 1.82645 1.92619 1.94379 1.92395 1.96269 1.88119 1.83126 1.93866 1.92840 1.96182 1.92513 1.87921 1.93273 1.96263 1.88659 1.89703 1.91128 1.87222 1.95993 1.91148 1.86221 1.91707 1.91505 1.89646 2.07035 2.13710 2.07417 2.13324 2.12957 2.01932 1.94326 1.86533 1.87716 1.96616 1.87881 1.93173 2.09771 2.07172 2.11228 2.07786 2.11628 2.08897 1.92540 1.91861 1.91540 1.90157 1.89004 1.91252 2.09899 2.07160 2.11258 2.06394 2.07999 2.13925 2.06355 2.10971 2.10990 0.87569 3.02960 -1.17870 -0.56969 2.62965 -0.73423 1.33224 -2.85689 -2.95689 -0.89042 1.20363 0.71832 2.83461 -1.35552 2.92673 -1.24017 0.85289 -2.92407 1.23300 -0.83042 1.23625 -0.88987 -2.95329 -1.54822 0.58654 2.63615 1.56819 -2.58023 -0.53062 -2.87665 0.20394 0.29105 -2.91154 0.03534 -3.05784 -3.13159 0.05841 0.45123 -1.61830 2.57615 -1.63135 2.58230 0.49357 2.54221 0.47267 -1.61606 -0.41346 -2.53748 1.66132 -2.51394 1.64522 -0.43916 1.66551 -0.45851 -2.54289 -0.02267 2.08614 -2.09965 2.04838 -2.12599 -0.02860 -2.13513 -0.02631 2.07107 3.02994 0.89835 -1.18533 -1.08907 3.06253 0.97885 0.95113 -1.18046 3.01905 -0.02416 3.05833 -3.10698 -0.02450 -3.06392 0.06488 0.01654 -3.13784 2.56221 0.46693 -1.66759 -0.62768 -2.72296 1.42570 -1.02947 1.06795 -3.11060 1.11019 -3.07558 -0.97094 -3.06857 -0.97115 1.13349 3.09662 -0.03920 0.01327 -3.12254 3.14072 0.00240 0.01172 -3.12661 0.00574 3.14083 3.14142 -0.00668 3.13118 -0.00390 -0.01371 3.13439</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">0.000155 0.000018 0.009813 0.002153</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">-6.998611e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">19 14 15 13 6 7 10 11 12 13 8 21 22 9 23 24 9 25 26 27 28 11 29 30 31 32 15 16 14 17 33 18 19 34 35 36 37 20 38 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8247 1.4909 1.4059 1.2651 1.4883 1.4893 1.4727 1.4834 1.4274 1.4011 1.5495 1.1203 1.1048 1.5515 1.1038 1.1199 1.5677 1.1031 1.1037 1.1038 1.1031 1.5479 1.1195 1.1066 1.1029 1.1021 1.4252 1.4165 1.542 1.5251 1.113 1.406 1.4069 1.092 1.1025 1.1025 1.1017 1.413 1.0936 1.4071 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 6 6 7 11 11 12 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 4 11 11 29 5 5 5 10 10 31 5 5 15 3 3 5 2 2 2 13 13 17 2 2 12 12 12 19 14 14 14 35 35 36 15 15 20 1 1 16 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">15 7 10 10 12 13 13 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 16 16 5 14 14 13 17 33 17 33 33 12 18 18 19 34 34 35 36 37 36 37 37 20 38 38 16 20 20 19 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">113.6914 104.8126 114.1598 115.4833 120.8007 117.756 121.4262 103.6991 111.437 110.5271 110.0994 113.2012 107.9021 103.7163 111.24 111.0373 112.5594 110.6073 107.7111 104.661 110.3832 111.3544 110.2421 112.4435 107.7715 104.916 111.0982 110.4688 112.4146 110.2965 107.6717 110.7358 112.4472 108.0999 108.697 109.5024 107.2687 112.3 109.5136 106.7028 109.8362 109.7342 108.6487 118.6254 122.4444 118.8415 122.2293 121.9861 115.7237 111.3804 106.8645 107.5491 112.6446 107.6571 110.6533 120.2086 118.6835 121.0239 119.0498 121.262 119.6842 110.3273 109.9143 109.7584 108.9413 108.2978 109.5731 120.2657 118.6927 121.0408 118.2518 119.1707 122.5773 118.2268 120.8771 120.895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">15 15 15 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 12 12 12 13 13 13 11 11 13 13 11 11 12 12 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 16 16 5 5 15 15 3 3 3 5 5 5 2 2 2 13 13 13 33 33 33 2 2 12 12 12 12 34 34 15 15 38 38 1 1 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">14 14 14 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">13 17 33 12 18 8 21 22 8 21 22 9 23 24 9 23 24 11 29 30 11 29 30 10 31 32 10 31 32 15 16 15 16 3 14 3 14 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 5 31 32 5 31 32 5 31 32 2 18 2 18 19 34 19 34 2 17 33 2 17 33 35 36 37 35 36 37 35 36 37 20 38 20 38 1 20 1 20 19 39 19 39 18 39 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">50.0278 173.445 -67.7113 -32.5717 150.7268 -41.9849 76.4207 -163.6032 -169.3136 -50.9081 69.0681 41.2434 162.4785 -77.5753 167.7574 -71.0075 48.9387 -167.5668 70.6118 -47.6136 70.8188 -51.0026 -169.228 -88.6289 33.6781 151.0997 89.8899 -147.8031 -30.3814 -164.8861 11.6472 16.65 -166.8168 1.9951 -175.2182 -179.4958 3.2908 25.6401 -92.9624 147.3755 -93.6857 147.7119 28.0497 145.452 26.8495 -92.8126 -23.9059 -145.6235 94.9492 -144.2508 94.0316 -25.3958 95.2082 -26.5094 -145.9367 -1.0373 119.8157 -120.0083 117.6608 -121.4862 -1.3102 -122.0547 -1.2017 118.9742 173.5451 51.4211 -67.9556 -62.4581 175.418 56.0412 54.4348 -67.6892 172.934 -1.3631 175.2601 -178.0233 -1.4002 -175.5781 3.6905 0.948 -179.7834 146.9519 26.8925 -95.3743 -35.8273 -155.8867 81.8465 -59.1189 61.0386 -178.3818 63.512 -176.3305 -55.7509 -175.9255 -55.768 64.8116 177.4297 -2.2405 0.7561 -178.914 179.9486 0.1348 0.6683 -179.1455 0.3308 179.96 179.9931 -0.3776 179.4042 -0.225 -0.7836</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5507"
                                 y3="4.3230"
                                 z3="-0.1708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.1087"
                                 y3="-1.3298"
                                 z3="0.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0348"
                                 y3="-3.0271"
                                 z3="-0.3628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.1652"
                                 y3="0.4087"
                                 z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.3791"
                                 y3="-0.7242"
                                 z3="-0.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.0080"
                                 y3="0.8922"
                                 z3="1.0970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.8843"
                                 y3="-0.7375"
                                 z3="-0.5515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.4080"
                                 y3="0.8173"
                                 z3="0.5062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.3277"
                                 y3="-0.2563"
                                 z3="-0.5748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8238"
                                 y3="0.0608"
                                 z3="0.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9781"
                                 y3="-0.3977"
                                 z3="-0.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3394"
                                 y3="0.3149"
                                 z3="-0.1472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7506"
                                 y3="-2.0566"
                                 z3="-0.1175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1157"
                                 y3="-2.2121"
                                 z3="0.5506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6844"
                                 y3="-0.0290"
                                 z3="0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.0004"
                                 y3="1.6740"
                                 z3="-0.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.6498"
                                 y3="-3.6311"
                                 z3="0.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6736"
                                 y3="0.9532"
                                 z3="0.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.9864"
                                 y3="2.6585"
                                 z3="-0.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.3216"
                                 y3="2.2988"
                                 z3="0.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.9430"
                                 y3="0.2421"
                                 z3="1.9790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.7513"
                                 y3="1.9132"
                                 z3="1.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5599"
                                 y3="-0.9992"
                                 z3="-1.5633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8001"
                                 y3="-1.6250"
                                 z3="0.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.6925"
                                 y3="1.7757"
                                 z3="0.0561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.1533"
                                 y3="0.5701"
                                 z3="1.2689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.0271"
                                 y3="-1.0765"
                                 z3="-0.3837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.5787"
                                 y3="0.1797"
                                 z3="-1.5490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.8528"
                                 y3="-0.7333"
                                 z3="1.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3761"
                                 y3="0.9280"
                                 z3="0.9435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.9460"
                                 y3="0.3482"
                                 z3="-1.5342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4078"
                                 y3="-1.2988"
                                 z3="-1.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.9794"
                                 y3="-2.0201"
                                 z3="1.6243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.0217"
                                 y3="2.0022"
                                 z3="-0.3690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.7906"
                                 y3="-3.8768"
                                 z3="-0.6678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.6279"
                                 y3="-3.7311"
                                 z3="0.8739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.9696"
                                 y3="-4.3699"
                                 z3="0.8264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.7173"
                                 y3="0.6751"
                                 z3="0.2416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0978"
                                 y3="3.0552"
                                 z3="0.1480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6256999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.867902 0.000000 7.507249 3.536075 0.000000 6.131227 6.510513 4.709471 0.000000 5.183296 2.819775 2.329069 3.734259 0.000000 6.654085 7.528048 5.816886 1.462590 4.882841 0.000000 7.435914 7.044154 4.542821 1.462613 4.270193 2.321374 0.000000 7.821238 8.794785 6.720018 2.334419 6.044396 1.521399 2.420288 0.000000 8.273185 8.527676 6.039759 2.335254 5.732018 2.419830 1.521677 1.525656 0.000000 5.471483 5.139899 3.694283 1.455385 2.458859 2.425388 2.425478 3.663620 3.664016 0.000000 5.384524 4.264618 2.841639 2.443948 1.457563 3.766151 2.931468 4.757065 4.354682 1.521667 0.000000 4.013735 2.424076 3.594082 4.508106 1.424348 5.520507 5.343973 6.797554 6.705172 3.228817 2.493761 0.000000 6.429798 2.473552 1.230614 4.628813 1.396704 5.728412 4.838458 6.824709 6.355780 3.381017 2.473079 2.443682 0.000000 6.599028 1.417962 2.414264 5.920767 2.443799 6.887302 6.276071 8.110814 7.777910 4.549303 3.808525 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0.000000 8.689569 9.532525 7.341313 3.248887 6.844258 2.176146 3.189363 1.094665 2.182609 4.435878 5.631779 7.629615 7.515683 8.754025 8.944118 7.387907 9.793639 9.900923 8.513497 9.705976 2.344622 2.754955 4.148468 3.427596 1.771071 0.000000 9.307147 9.149810 6.368038 3.247529 6.416291 3.185124 2.175930 2.182129 1.094718 4.433254 5.106216 7.500483 6.853370 8.274521 8.784027 7.548588 9.078256 9.923699 8.845850 9.949585 3.415337 4.157683 2.735783 2.341737 2.905241 2.336302 0.000000 8.360306 8.962183 6.572824 2.878995 6.151814 3.158492 2.169621 2.158592 1.096432 4.254811 4.708381 7.059988 6.863692 8.326633 8.415314 6.878256 9.273295 9.433890 8.092331 9.290767 3.889241 3.875538 2.337854 3.017131 2.266388 2.902264 1.771165 0.000000 6.249042 5.128586 3.360258 2.115697 2.699725 2.701743 2.687405 3.941580 3.934479 1.099078 2.152843 3.622829 3.207060 4.285762 4.740045 3.993244 5.416439 5.878997 5.286225 6.104817 2.432096 3.262489 3.265561 2.416411 4.729143 4.494094 4.480562 4.723965 0.000000 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10.091951 10.292050 6.255907 6.837549 6.584846 5.957968 2.491621 6.909060 1.760437 0.000000 8.759931 3.337003 2.638325 7.062426 4.136995 7.968351 7.025744 9.024331 8.493271 5.844980 5.185677 4.826220 2.779976 2.180255 4.470755 6.208237 1.094564 5.633299 7.088715 6.846583 7.586690 8.516510 6.902728 6.431782 9.852387 9.517400 8.732585 9.127881 5.289713 6.266990 6.027738 4.986837 2.481592 6.782176 1.774774 1.777718 0.000000 4.848155 2.577251 5.999783 7.890585 4.591677 8.769818 8.752826 10.129755 10.121069 6.573139 5.876518 3.419228 4.829684 3.898683 2.161703 3.875189 4.779146 1.086629 3.392020 2.148199 8.843463 8.636182 8.635565 8.823825 10.469464 10.919538 10.904184 10.462279 6.788472 6.138904 5.944182 6.590691 4.083143 4.959047 5.025831 4.582706 5.774415 0.000000 2.862982 4.496141 7.332343 7.731489 5.321970 8.442936 8.864976 9.772243 10.016413 6.642445 6.201535 3.899379 6.115941 5.642274 3.394668 3.410244 6.845609 2.144524 2.162178 1.086803 8.713240 8.029386 8.832161 9.180664 9.873983 10.607412 10.948390 10.236355 7.133411 5.926329 5.966369 7.143910 5.694361 4.283267 7.101192 6.841170 7.753810 2.461182 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3489724 0.2058552 0.1341960</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-10.01282 -9.97312 -9.97253 -9.96832 -9.96320 -9.93803 -9.92339 -9.92323 -9.91696 -9.91649 -9.91292 -9.91119 -9.88789 -9.88772 -9.88737 -9.19166 -7.01703 -7.00345 -7.00300 -1.02099 -0.98349 -0.89716 -0.86906 -0.83448 -0.78241 -0.73740 -0.72205 -0.70482 -0.68858 -0.66401 -0.65464 -0.61171 -0.59703 -0.57553 -0.56562 -0.52914 -0.52500 -0.51871 -0.49758 -0.48053 -0.46817 -0.45692 -0.44763 -0.43412 -0.42802 -0.42426 -0.40542 -0.40104 -0.39262 -0.38473 -0.37894 -0.37222 -0.36510 -0.35972 -0.35339 -0.34782 -0.34273 -0.33760 -0.33220 -0.32842 -0.31719 -0.31314 -0.30356 -0.30090 -0.29792 -0.28407 -0.27657 -0.27598 -0.26669 -0.22749 -0.21753 -0.19243 -0.17391</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.06275 -0.04625 -0.01926 0.01678 0.05674 0.07545 0.08196 0.08615 0.09668 0.09876 0.10100 0.10639 0.11295 0.11884 0.11985 0.12358 0.13225 0.13611 0.14215 0.14908 0.15805 0.16018 0.16439 0.16794 0.16926 0.17810 0.18340 0.18839 0.19486 0.20028 0.20372 0.21437 0.21482 0.22303 0.22790 0.23235 0.23847 0.25580 0.25933 0.26159 0.26642 0.26885 0.27391 0.28024 0.28710 0.29023 0.29389 0.29607 0.30267 0.31610 0.32617 0.33142 0.33373 0.33970 0.34666 0.35318 0.36067 0.37082 0.37250 0.38290 0.38452 0.38697 0.38927 0.39469 0.40022 0.40810 0.41723 0.42511 0.43091 0.43628 0.44710 0.46155 0.46380 0.47039 0.47944 0.48962 0.49863 0.50252 0.51559 0.52334 0.52903 0.53419 0.55033 0.58100 0.60614 0.61300 0.62671 0.63413 0.64992 0.66215 0.67085 0.68680 0.69111 0.70741 0.73771 0.75398 0.77844 0.78678 0.82696 0.84126 0.84566 0.86716 0.87840 0.88294 0.89226 0.90604 0.93017 0.93372 0.94571 0.95079 0.96262 0.97268 0.98099 0.98252 1.01011 1.02759 1.03898 1.05302 1.07167 1.07748 1.08859 1.09903 1.10139 1.11842 1.11968 1.13062 1.14398 1.15497 1.18060 1.18499 1.19150 1.24740 1.25797 1.26121 1.33055 1.33327 1.34901 1.37813 1.44999 1.52069 1.54248 1.59841 1.68916 1.81081 5.86895 5.90241 5.90374 8.87813 22.27056 22.42897 22.49598 22.52173 22.55519 22.56727 22.58271 22.59073 22.62373 22.63851 22.65305 22.66312 22.68987 22.70276 22.79293 31.52939 31.54951 41.54506 41.56978 217.79728</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="246">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="246">-100.71053 -18.80561 -18.75626 -14.05983 -13.99078 -10.01282 -9.97312 -9.97253 -9.96832 -9.96320 -9.93803 -9.92339 -9.92323 -9.91696 -9.91649 -9.91292 -9.91119 -9.88789 -9.88772 -9.88737 -9.19166 -7.01703 -7.00345 -7.00300 -1.02099 -0.98349 -0.89716 -0.86906 -0.83448 -0.78241 -0.73740 -0.72205 -0.70482 -0.68858 -0.66401 -0.65464 -0.61171 -0.59703 -0.57553 -0.56562 -0.52914 -0.52500 -0.51871 -0.49758 -0.48053 -0.46817 -0.45692 -0.44763 -0.43412 -0.42802 -0.42426 -0.40542 -0.40104 -0.39262 -0.38473 -0.37894 -0.37222 -0.36510 -0.35972 -0.35339 -0.34782 -0.34273 -0.33760 -0.33220 -0.32842 -0.31719 -0.31314 -0.30356 -0.30090 -0.29792 -0.28407 -0.27657 -0.27598 -0.26669 -0.22749 -0.21753 -0.19243 -0.17391 -0.06275 -0.04625 -0.01926 0.01678 0.05674 0.07545 0.08196 0.08615 0.09668 0.09876 0.10100 0.10639 0.11295 0.11884 0.11985 0.12358 0.13225 0.13611 0.14215 0.14908 0.15805 0.16018 0.16439 0.16794 0.16926 0.17810 0.18340 0.18839 0.19486 0.20028 0.20372 0.21437 0.21482 0.22303 0.22790 0.23235 0.23847 0.25580 0.25933 0.26159 0.26642 0.26885 0.27391 0.28024 0.28710 0.29023 0.29389 0.29607 0.30267 0.31610 0.32617 0.33142 0.33373 0.33970 0.34666 0.35318 0.36067 0.37082 0.37250 0.38290 0.38452 0.38697 0.38927 0.39469 0.40022 0.40810 0.41723 0.42511 0.43091 0.43628 0.44710 0.46155 0.46380 0.47039 0.47944 0.48962 0.49863 0.50252 0.51559 0.52334 0.52903 0.53419 0.55033 0.58100 0.60614 0.61300 0.62671 0.63413 0.64992 0.66215 0.67085 0.68680 0.69111 0.70741 0.73771 0.75398 0.77844 0.78678 0.82696 0.84126 0.84566 0.86716 0.87840 0.88294 0.89226 0.90604 0.93017 0.93372 0.94571 0.95079 0.96262 0.97268 0.98099 0.98252 1.01011 1.02759 1.03898 1.05302 1.07167 1.07748 1.08859 1.09903 1.10139 1.11842 1.11968 1.13062 1.14398 1.15497 1.18060 1.18499 1.19150 1.24740 1.25797 1.26121 1.33055 1.33327 1.34901 1.37813 1.44999 1.52069 1.54248 1.59841 1.68916 1.81081 5.86895 5.90241 5.90374 8.87813 22.27056 22.42897 22.49598 22.52173 22.55519 22.56727 22.58271 22.59073 22.62373 22.63851 22.65305 22.66312 22.68987 22.70276 22.79293 31.52939 31.54951 41.54506 41.56978 217.79728</array>
                     <matrix cols="246"
                             dataType="xsd:double"
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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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">0.74381 1.22405 0.97436 1.00976 1.08732 0.92356 1.80232 1.78421 1.80250 0.22696 0.22823 0.22759 0.92256 0.69432 0.91775 0.92335 0.54821 0.96482 1.13226 0.85936 0.94327 0.90398 1.17406 1.00020 1.29247 0.33809 0.15627 0.41979 1.13247 0.85921 0.97314 0.84441 1.19893 1.14848 1.05155 0.34416 0.28782 0.36936 1.15941 0.83080 0.83799 0.74097 0.91111 1.06107 1.05239 0.05005 0.19088 0.21586 1.15915 0.83100 0.81842 0.72792 0.98024 0.97109 1.14940 0.13452 0.03683 0.39842 1.17429 0.81416 0.73536 0.60136 0.85320 0.94066 0.86366 0.06641 0.22503 0.11326 1.17427 0.81418 0.73402 0.61132 0.86696 0.85820 0.93768 0.06160 0.10917 0.20312 1.17424 0.81422 0.72705 0.59338 0.88734 0.90725 0.89177 0.12703 0.17857 0.15238 1.17424 0.81421 0.72622 0.60055 0.88310 0.89630 0.90753 0.11910 0.16246 0.18774 1.17427 0.81414 0.73445 0.61429 0.82485 0.94605 0.89525 0.03848 0.23285 0.12296 1.17422 0.81415 0.73127 0.67789 0.77701 0.98125 0.91581 0.06560 0.20174 0.13379 1.17426 0.81403 0.76149 0.25755 0.88134 0.89368 0.84905 -0.06826 -0.12239 0.20808 1.17445 0.81408 0.78924 0.23260 0.89661 0.84781 0.77447 0.10257 0.06918 0.14498 1.17432 0.81397 0.74378 0.55885 0.80907 0.86102 0.93163 0.06585 0.03866 0.15343 1.17428 0.81388 0.77047 0.26004 0.94166 0.80238 0.85577 0.04706 -0.02304 0.19159 1.17425 0.81400 0.74479 0.52293 0.94785 0.90097 0.81285 0.12463 -0.04287 0.24310 1.17419 0.81430 0.72700 0.69125 0.92853 0.86469 0.94210 0.19801 0.13348 0.23480 1.17431 0.81406 0.75118 0.53942 0.94395 0.91899 0.78440 0.16857 0.01647 0.23756 1.17431 0.81393 0.74271 0.67530 0.95246 0.80616 0.85324 0.05039 -0.06757 0.25423 1.17433 0.81407 0.75143 0.50643 0.91768 0.93713 0.78638 0.02737 0.07062 0.22666 0.52166 0.29137 0.52118 0.24488 0.52264 0.24982 0.52053 0.28064 0.51934 0.24583 0.51927 0.26550 0.51919 0.26422 0.51944 0.24797 0.51850 0.27348 0.52358 0.22186 0.51498 0.23970 0.51346 0.19833 0.51857 0.24178 0.51569 0.20062 0.51031 0.25495 0.51224 0.25601 0.50909 0.25256 0.51369 0.22319 0.51549 0.22655</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9058 0.1428 1.5641</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8131</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.4927 -137.5901 -124.7844</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0741 1.0120 -2.2377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7964 -12.3010 0.5046 -1.0741 1.0120 -2.2377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.8385 -77.9292 -4.5122 13.3759 -20.3960 14.5353 -5.5605 -33.8996 12.8247 -5.1616</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6106.1700 -3678.3436 -338.8126 27.5848 8.2997 -193.8979 -11.4012 9.2688 16.2049 -1599.2378 -1139.2080 -646.5898 7.0962 10.9917 -50.1508</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.497688"
                                 y3="4.443591"
                                 z3="-0.12447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.194488"
                                 y3="-1.328615"
                                 z3="-0.033413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.025711"
                                 y3="-3.001347"
                                 z3="-0.077003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.206089"
                                 y3="0.277038"
                                 z3="0.043916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.452154"
                                 y3="-0.721835"
                                 z3="-0.248108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.069862"
                                 y3="0.871005"
                                 z3="1.10045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.034721"
                                 y3="-0.800973"
                                 z3="-0.563876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.46414"
                                 y3="0.955852"
                                 z3="0.429792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.447244"
                                 y3="-0.166959"
                                 z3="-0.664121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.874442"
                                 y3="-0.137714"
                                 z3="0.516685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.941008"
                                 y3="-0.448897"
                                 z3="-0.678289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.396158"
                                 y3="0.33999"
                                 z3="-0.111319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.795842"
                                 y3="-2.047473"
                                 z3="0.047705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.219676"
                                 y3="-2.262606"
                                 z3="0.599232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.780752"
                                 y3="0.014956"
                                 z3="-0.018655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.014658"
                                 y3="1.703901"
                                 z3="-0.136397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.737358"
                                 y3="-3.675844"
                                 z3="0.353157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.760751"
                                 y3="1.022485"
                                 z3="0.017866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.013462"
                                 y3="2.693614"
                                 z3="-0.08951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.384317"
                                 y3="2.383891"
                                 z3="-0.021086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.117994"
                                 y3="0.214519"
                                 z3="2.006937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.677172"
                                 y3="1.854836"
                                 z3="1.414114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.636342"
                                 y3="-1.105192"
                                 z3="-1.547298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.055927"
                                 y3="-1.709261"
                                 z3="0.090908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.605154"
                                 y3="1.944058"
                                 z3="-0.039729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.273761"
                                 y3="0.814278"
                                 z3="1.166474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.234659"
                                 y3="-0.923462"
                                 z3="-0.502947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.603381"
                                 y3="0.271012"
                                 z3="-1.664436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.917976"
                                 y3="-1.037166"
                                 z3="1.181769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.44768"
                                 y3="0.691212"
                                 z3="1.112727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.948636"
                                 y3="0.394664"
                                 z3="-1.3887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.294055"
                                 y3="-1.352832"
                                 z3="-1.200736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.197316"
                                 y3="-2.036908"
                                 z3="1.688829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.034968"
                                 y3="1.997614"
                                 z3="-0.20309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.826208"
                                 y3="-3.868196"
                                 z3="-0.728775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.727861"
                                 y3="-3.799748"
                                 z3="0.821196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.033927"
                                 y3="-4.409423"
                                 z3="0.778253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.813124"
                                 y3="0.729673"
                                 z3="0.071149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.137579"
                                 y3="3.175064"
                                 z3="0.007401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6256999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.017124 0.000000 7.599348 3.628996 0.000000 6.286019 6.599356 4.569162 0.000000 5.271627 2.816855 2.335339 3.803389 0.000000 6.727660 7.674292 5.721597 1.488343 4.980400 0.000000 7.635841 7.267824 4.599006 1.489345 4.498669 2.359391 0.000000 7.806316 8.966894 6.744833 2.389243 6.186818 1.549513 2.473267 0.000000 8.353470 8.742240 6.145851 2.391908 5.940021 2.467440 1.551529 1.567686 0.000000 5.724569 5.235925 3.459865 1.472689 2.517768 2.485592 2.504861 3.753580 3.762987 0.000000 5.494578 4.276926 2.777466 2.485791 1.483392 3.833508 3.115784 4.864143 4.515069 1.547933 0.000000 4.104877 2.454446 3.631449 4.605296 1.427350 5.623855 5.567859 6.909108 6.884384 3.364434 2.531036 0.000000 6.531166 2.505362 1.265061 4.628047 1.401050 5.770690 5.026145 6.953656 6.558899 3.316254 2.469648 2.466910 0.000000 6.783663 1.490918 2.458616 6.016403 2.493210 7.044788 6.527379 8.332359 8.047948 4.613435 3.861544 2.820740 1.542001 0.000000 4.611969 1.405908 4.120403 5.992902 2.453137 6.994007 6.885759 8.310513 8.255279 4.688361 3.808119 1.425249 2.863194 2.425671 0.000000 2.781971 3.736097 4.819259 4.459054 2.492606 5.298666 5.652731 6.546371 6.747947 3.487831 2.958516 1.416483 3.762257 4.210273 2.446525 0.000000 8.227401 2.422372 2.876549 7.144611 3.782835 8.220130 7.413966 9.419291 8.962970 5.814964 5.000744 4.259281 2.552328 1.525053 3.709734 5.670010 0.000000 4.104349 2.418875 5.526076 7.006657 3.749695 7.906544 8.027005 9.234323 9.309514 5.774971 4.975554 2.464505 4.268046 3.674877 1.406004 2.833576 4.820171 0.000000 1.824737 4.192409 6.049046 5.753378 3.758740 6.461017 7.001263 7.694414 8.010941 4.847648 4.353266 2.433328 4.896869 5.008094 2.787286 1.406890 6.425727 2.420169 0.000000 2.795071 3.717376 6.374339 6.919285 4.277225 7.688397 8.091977 8.974283 9.215030 5.856811 5.212009 2.852796 5.132437 4.830229 2.444616 2.467988 6.105653 1.413027 1.407072 0.000000 7.346008 7.747044 5.606370 2.165394 5.181529 1.120272 2.765364 2.202060 3.007820 2.716329 4.212339 5.908353 5.753346 6.948658 7.192743 5.758147 8.053929 8.166018 6.937994 8.068688 0.000000 5.987325 7.710344 6.256126 2.142150 5.143301 1.104769 3.330707 2.229420 3.397039 2.832926 4.143903 5.510026 6.091219 7.238106 6.866059 4.943697 8.535821 7.613476 5.945397 7.225256 1.799001 0.000000 7.692314 7.000143 4.335185 2.151195 4.307047 3.332246 1.103800 3.390816 2.222532 2.881029 2.907013 5.429240 4.803767 6.343512 6.691082 5.613684 7.130500 7.854536 6.962496 7.987031 3.821807 4.187290 0.000000 8.291357 7.261464 4.235602 2.160975 4.627390 2.770765 1.119901 3.033271 2.210096 2.722117 3.447158 5.827998 4.863735 6.320426 7.051603 6.116549 7.077072 8.280593 7.500356 8.492565 2.715869 3.820617 1.795736 0.000000 7.530286 9.388511 7.455777 2.922578 6.621283 2.192846 3.205649 1.103126 2.207078 4.308316 5.280933 7.183073 7.544052 8.906866 8.604958 6.624872 10.066537 9.411312 7.655561 9.000243 3.064603 2.416347 3.930256 3.970379 0.000000 8.673746 9.781588 7.425858 3.310495 7.042629 2.205617 3.258290 1.103736 2.235406 4.547805 5.782476 7.790082 7.708473 9.051379 9.166660 7.457209 10.100641 10.102183 8.589964 9.856595 2.390276 2.808267 4.243219 3.527589 1.782798 0.000000 9.420068 9.449520 6.561255 3.303406 6.694704 3.236871 2.204187 2.235067 1.103764 4.546266 5.317772 7.744615 7.141048 8.630405 9.077048 7.719455 9.423673 10.196380 9.015856 10.183097 3.474879 4.234950 2.806234 2.391028 2.972123 2.410028 0.000000 8.378967 9.089640 6.658730 2.943724 6.297717 3.218115 2.195695 2.207755 1.103099 4.339278 4.819593 7.170110 7.018323 8.528988 8.547973 6.941651 9.445437 9.543680 8.146514 9.377823 3.960876 3.961849 2.403519 3.065506 2.332114 2.959493 1.781666 0.000000 6.588756 5.262974 3.003861 2.163580 2.785946 2.877211 2.753847 4.136770 4.076800 1.119484 2.181821 3.814724 3.109925 4.354448 4.962461 4.225086 5.414919 6.151811 5.566962 6.423768 2.662273 3.392997 3.225711 2.492493 4.896431 4.732964 4.635186 4.836778 0.000000 4.928102 5.190670 4.131881 2.099024 2.730923 2.628368 3.424967 4.082693 4.459838 1.106576 2.182728 3.115936 3.697033 4.736900 4.429106 2.940911 6.096119 5.332561 4.175462 5.243937 2.856121 2.532882 3.884976 3.689083 4.492479 4.827950 5.304031 5.015880 1.792550 0.000000 4.896589 4.687427 3.755694 2.676251 2.123614 4.020550 3.410836 4.900165 4.591068 2.184270 1.102877 2.670721 3.327236 4.588155 3.991183 2.671495 5.761046 4.954888 3.968260 4.960027 4.648401 4.175258 3.081961 4.033732 5.089548 5.921314 5.519425 4.664544 3.097913 2.567902 0.000000 6.523089 4.637915 2.364123 2.803838 2.086841 4.236273 2.867296 5.037683 4.352381 2.182405 1.102130 3.360019 2.531561 4.051405 4.457826 3.975750 4.905432 5.716484 5.343053 6.102609 4.551965 4.775544 2.380701 3.069743 5.550044 5.924316 5.008077 4.628410 2.482992 3.090926 1.791197 0.000000 6.765677 2.112379 2.998359 6.103841 2.920057 6.933951 6.740958 8.321039 8.214157 4.643283 4.239588 3.087399 2.158131 1.112952 2.732406 4.327098 2.182150 3.820514 5.057086 4.886331 6.712173 7.052003 6.735887 6.462488 8.928300 8.953283 8.783043 8.798964 4.265234 4.589175 5.027996 4.583364 0.000000 2.887562 4.639179 5.000560 3.616269 2.763100 4.387349 4.894924 5.564324 5.847277 2.908843 2.651818 2.191863 4.137134 4.886371 3.448657 1.091985 6.339033 3.925199 2.166422 3.445845 4.973404 3.987654 4.940060 5.476812 5.572838 6.496040 6.859939 6.010317 3.830593 2.331054 2.193151 3.715654 4.983957 0.000000 8.438954 2.658689 3.051176 7.359934 3.970738 8.565155 7.517140 9.661448 9.063848 6.128929 5.087835 4.487218 2.835549 2.170115 3.947810 5.889048 1.102484 5.034839 6.642782 6.316715 8.507328 8.924070 7.075925 7.259247 10.263768 10.408025 9.530046 9.437504 5.845698 6.515017 5.732096 4.850399 3.097407 6.547550 0.000000 8.591891 2.668584 3.941257 8.081090 4.620304 9.093866 8.436158 10.356728 9.979272 6.699927 5.939275 4.841885 3.502212 2.164877 4.019245 6.210363 1.102501 4.888799 6.777337 6.250188 8.892568 9.335973 8.191574 8.092639 10.992619 11.020023 10.453620 10.479577 6.295820 6.858566 6.659306 5.940981 2.490574 6.986949 1.794457 0.000000 8.915061 3.390735 2.637470 7.068234 4.141706 8.077312 7.186843 9.226517 8.720485 5.795797 5.163092 4.873911 2.765025 2.162261 4.557185 6.264840 1.101663 5.750281 7.155876 6.972202 7.793371 8.500701 6.962620 6.696987 9.969522 9.821174 9.064376 9.284486 5.210804 6.184653 6.055627 4.933013 2.546503 6.803932 1.786553 1.800822 0.000000 4.982325 2.620586 6.112020 8.032024 4.607262 8.943539 9.001695 10.286007 10.325683 6.758284 5.921210 3.443952 4.883815 3.994819 2.156252 3.926899 4.878208 1.093649 3.423592 2.187792 9.153007 8.669180 8.796566 9.198307 10.489401 11.141182 11.185524 10.570062 7.047191 6.346970 5.953257 6.576638 4.136824 5.018654 5.072289 4.717629 5.885087 0.000000 2.931821 4.601544 7.449037 7.894894 5.369680 8.594506 9.106136 9.863889 10.172949 6.883187 6.276568 3.945519 6.200300 5.796281 3.439177 3.455088 7.001079 2.185338 2.180151 1.092781 8.995413 8.049359 9.009524 9.539242 9.820307 10.738378 11.164304 10.301207 7.469388 6.211793 5.962324 7.173847 5.810031 4.340604 7.202024 7.034069 7.908477 2.537786 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3368429 0.1983279 0.1290067</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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11391 LenP2D= 35958.</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= 246 RedAO= T EigKep= 4.90D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 236 236 236 236 237 MxSgAt= 39 MxSgA2= 39.</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">-1301.39418893034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.34706984851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047119081832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.63390989336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286840044857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.65785363855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023943745181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79136419526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133510556718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79363904313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002274847870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79421785619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000578813052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79434816621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130310027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79435632561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008159398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79438864930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032323691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439185988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003210577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439057326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001286618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439226154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001688274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439228715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439228858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439228876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.79439228878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1301.79439229</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297822481940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.431898281208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.143527744730e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.56353472e-01 5.61688131e-02 6.15376408e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012518888 0.043442816 -0.002069840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020644684 -0.002901888 -0.012130796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030969177 -0.030709086 -0.010232369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014130369 0.003454241 -0.003144161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007982986 0.001279460 -0.004651996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004979440 0.010710887 0.000060762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008844804 -0.001074683 -0.012167378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014361788 0.010776802 0.006825150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013102743 -0.006387943 -0.010255694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215031 0.007465043 -0.002324580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001261088 -0.003596037 -0.007867746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012235489 -0.003340696 0.001822477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022477646 0.030076388 0.010000131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008065867 -0.038612232 0.011363501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018357035 0.017053804 -0.000823168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008705367 0.007222659 -0.001507256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917682 -0.003171046 -0.001984759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579579 0.000321917 0.000753068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005752415 -0.033642153 0.000737319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012722738 0.009466548 0.000700274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002606475 -0.007786408 0.011776799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005092935 0.004826849 0.002301310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005868546 -0.002092131 -0.003585091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003909380 -0.011326264 0.007453667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438565 0.004682497 0.000195307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004324363 0.000787023 0.004792523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003715383 -0.005120558 -0.001197608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015702 -0.000306599 -0.004682787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822631 -0.012150819 0.008030300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003573879 0.006475507 0.001459368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404639 0.006891148 -0.000909830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000803921 -0.005709332 0.000894410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234615 0.003668302 0.009720290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005373704 -0.000770385 -0.000549510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001522278 -0.000623215 -0.005136810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004302240 0.001996286 0.004369021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111554 -0.001346058 0.001169785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109587 -0.004712950 0.000480198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002401361 0.004782303 0.000315718</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043442816</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010539990</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">-1301.81573105026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574586611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014815846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574512181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000744292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574598841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000866593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574602897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574603353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574603403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574603407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81574603412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1301.81574603</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.296409425330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.370711865517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.113935841751e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-100.706060 -18.805632 -18.756268 -14.065805 -13.992116 -10.017207 -9.982811 -9.979579 -9.974890 -9.973253 -9.942409 -9.931349 -9.928863 -9.926905 -9.925579 -9.919054 -9.917331 -9.896416 -9.895354 -9.895268 -9.185072 -7.010884 -6.997021 -6.996790 -0.991967 -0.965349 -0.888537 -0.850301 -0.815003 -0.768477 -0.728786 -0.717358 -0.703408 -0.681344 -0.656806 -0.653887 -0.608976 -0.594740 -0.574522 -0.560731 -0.521843 -0.519009 -0.514485 -0.494580 -0.475171 -0.461979 -0.447540 -0.437573 -0.429216 -0.426591 -0.420402 -0.402345 -0.399747 -0.387715 -0.376819 -0.375212 -0.367059 -0.359619 -0.356439 -0.350636 -0.347344 -0.341995 -0.338205 -0.329748 -0.325501 -0.315131 -0.312522 -0.302378 -0.299736 -0.295465 -0.281023 -0.278327 -0.272919 -0.265250 -0.229124 -0.217551 -0.197050 -0.169074 -0.070914 -0.051802 -0.026764 -0.020209 0.037148 0.061587 0.074237 0.084356 0.088166 0.091855 0.092705 0.101650 0.106598 0.109979 0.113431 0.119773 0.127914 0.129921 0.135083 0.141144 0.148819 0.149989 0.155340 0.160397 0.162191 0.174696 0.177031 0.180535 0.182761 0.192389 0.193700 0.199089 0.208550 0.212298 0.224547 0.224967 0.226987 0.250477 0.251971 0.253275 0.260255 0.264125 0.269411 0.278312 0.279628 0.283713 0.291079 0.292545 0.296138 0.310468 0.316391 0.322641 0.325036 0.332355 0.343603 0.348364 0.352557 0.359245 0.364408 0.371529 0.378809 0.380976 0.386094 0.388627 0.390411 0.401575 0.407595 0.415559 0.419623 0.425533 0.429322 0.444566 0.445970 0.447358 0.459575 0.480988 0.485066 0.492730 0.501295 0.502988 0.517687 0.526724 0.545956 0.577110 0.594501 0.596655 0.609439 0.622763 0.639664 0.646765 0.653663 0.687547 0.691939 0.706649 0.728122 0.743465 0.762940 0.779872 0.814057 0.843041 0.843736 0.865212 0.871896 0.875806 0.886980 0.901013 0.919532 0.922728 0.934617 0.942300 0.950363 0.962496 0.977894 0.981929 0.996075 1.017019 1.026994 1.038159 1.065267 1.071074 1.071784 1.093092 1.095306 1.107226 1.117824 1.123737 1.140421 1.144585 1.167762 1.170067 1.177073 1.224179 1.242852 1.249832 1.288545 1.323645 1.332736 1.362388 1.430012 1.507091 1.524812 1.581249 1.704226 1.780598 5.872642 5.905392 5.909966 8.822034 22.258955 22.415750 22.483926 22.506758 22.546560 22.558724 22.574946 22.586152 22.609735 22.625823 22.638665 22.644679 22.674557 22.679228 22.766347 31.517572 31.537938 41.545122 41.557462 217.725523</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">137.016884 29.116068 29.117238 22.045095 22.049055 15.956511 15.958348 15.954794 15.955274 15.956130 15.957139 15.953474 15.957862 15.954969 15.954533 15.958394 15.958286 15.955858 15.958749 15.957531 21.398120 20.479049 20.497641 20.497531 2.358364 2.548764 2.120389 1.694763 1.915424 2.294786 1.538147 1.675626 1.687442 1.728398 1.752339 1.568190 1.609126 1.664167 1.627351 1.498789 1.376228 1.603832 1.408325 1.556423 1.460671 1.314617 1.211614 0.955734 1.592536 1.427401 1.114467 1.279846 1.313860 1.463420 1.363199 1.889844 1.497629 1.423838 1.441131 1.348451 1.228304 1.542703 1.272760 1.318682 1.609399 1.516035 1.319202 1.328327 1.985472 1.402908 1.736369 1.135034 2.393540 1.907995 1.892443 2.159166 1.915180 1.651529 1.873692 1.634817 1.889871 2.655761 2.100225 1.511504 1.581880 1.248298 1.395646 1.427714 1.310547 1.436538 1.279626 1.509361 1.310709 1.204751 1.520963 1.214493 1.509422 1.341259 1.580613 1.357806 1.342026 1.465592 1.569596 1.685856 1.343920 1.094670 1.412054 1.394012 1.387666 1.589024 1.348900 1.734498 1.559083 1.462075 1.894886 1.330597 1.592897 1.442806 1.267782 1.406056 1.301110 1.361000 1.623055 1.516701 1.619522 1.355623 1.573912 1.645697 2.074534 1.541198 1.805553 1.755661 1.425411 1.873036 1.819850 1.693103 1.859562 2.112148 2.154164 2.011887 1.475148 2.031836 1.759353 1.949684 1.631324 2.361801 2.038667 1.971498 2.220200 2.593633 2.442023 2.114696 2.356724 2.157471 2.087077 2.040396 2.462170 2.415791 2.126496 2.006383 2.004334 2.087525 2.232780 2.716356 2.687880 2.325646 2.377066 2.028138 2.538363 2.801593 2.585900 2.532103 2.518486 2.242420 2.535567 2.917199 2.713489 2.722523 2.623925 2.672123 2.732177 2.703519 2.827757 2.834397 2.945050 2.944003 2.957218 2.873901 2.924800 2.933905 2.874430 3.015749 2.860886 2.877714 2.871211 2.842109 3.054238 2.665050 2.625438 2.738370 2.644282 2.732931 2.800313 2.844290 2.861368 2.693632 2.743597 2.729432 2.886092 2.813539 2.792751 2.973884 2.888082 2.906334 2.917825 3.148473 3.064896 3.002253 4.023240 3.812696 5.028791 5.420153 16.519037 16.521005 16.575061 34.866936 57.407934 57.410121 57.404893 57.405610 57.412814 57.403914 57.406545 57.410714 57.388747 57.380296 57.394750 57.389672 57.398038 57.372095 57.384642 80.071457 80.072674 105.843272 105.841612 561.941346</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.296409425330D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4023S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T02:15:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.005682 -0.219744 -0.209522 -0.050535 -0.206992 -0.387388 -0.370536 -0.453214 -0.471434 -0.397584 -0.472730 0.351181 0.154011 -0.150584 0.165909 -0.242500 -0.708350 -0.348924 -0.255162 -0.212080 0.186973 0.233938 0.227534 0.198832 0.234826 0.215230 0.216589 0.232586 0.208012 0.254562 0.245319 0.288203 0.239652 0.283683 0.234733 0.231755 0.238350 0.263123 0.257960</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-10.01721 -9.98281 -9.97958 -9.97489 -9.97325 -9.94241 -9.93135 -9.92886 -9.92691 -9.92558 -9.91905 -9.91733 -9.89642 -9.89535 -9.89527 -9.18507 -7.01088 -6.99702 -6.99679 -0.99197 -0.96535 -0.88854 -0.85030 -0.81500 -0.76848 -0.72879 -0.71736 -0.70341 -0.68134 -0.65681 -0.65389 -0.60898 -0.59474 -0.57452 -0.56073 -0.52184 -0.51901 -0.51449 -0.49458 -0.47517 -0.46198 -0.44754 -0.43757 -0.42922 -0.42659 -0.42040 -0.40234 -0.39975 -0.38771 -0.37682 -0.37521 -0.36706 -0.35962 -0.35644 -0.35064 -0.34734 -0.34199 -0.33821 -0.32975 -0.32550 -0.31513 -0.31252 -0.30238 -0.29974 -0.29547 -0.28102 -0.27833 -0.27292 -0.26525 -0.22912 -0.21755 -0.19705 -0.16907</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.07091 -0.05180 -0.02676 -0.02021 0.03715 0.06159 0.07424 0.08436 0.08817 0.09186 0.09270 0.10165 0.10660 0.10998 0.11343 0.11977 0.12791 0.12992 0.13508 0.14114 0.14882 0.14999 0.15534 0.16040 0.16219 0.17470 0.17703 0.18053 0.18276 0.19239 0.19370 0.19909 0.20855 0.21230 0.22455 0.22497 0.22699 0.25048 0.25197 0.25328 0.26025 0.26412 0.26941 0.27831 0.27963 0.28371 0.29108 0.29255 0.29614 0.31047 0.31639 0.32264 0.32504 0.33235 0.34360 0.34836 0.35256 0.35924 0.36441 0.37153 0.37881 0.38098 0.38609 0.38863 0.39041 0.40158 0.40760 0.41556 0.41962 0.42553 0.42932 0.44457 0.44597 0.44736 0.45958 0.48099 0.48507 0.49273 0.50130 0.50299 0.51769 0.52672 0.54596 0.57711 0.59450 0.59665 0.60944 0.62276 0.63966 0.64677 0.65366 0.68755 0.69194 0.70665 0.72812 0.74346 0.76294 0.77987 0.81406 0.84304 0.84374 0.86521 0.87190 0.87581 0.88698 0.90101 0.91953 0.92273 0.93462 0.94230 0.95036 0.96250 0.97789 0.98193 0.99607 1.01702 1.02699 1.03816 1.06527 1.07107 1.07178 1.09309 1.09531 1.10723 1.11782 1.12374 1.14042 1.14458 1.16776 1.17007 1.17707 1.22418 1.24285 1.24983 1.28855 1.32364 1.33274 1.36239 1.43001 1.50709 1.52481 1.58125 1.70423 1.78060 5.87264 5.90539 5.90997 8.82203 22.25896 22.41575 22.48393 22.50676 22.54656 22.55872 22.57495 22.58615 22.60973 22.62582 22.63866 22.64468 22.67456 22.67923 22.76635 31.51757 31.53794 41.54512 41.55746 217.72552</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">0.74383 1.22402 0.97463 1.01024 1.08759 0.93005 1.80159 1.78334 1.80262 0.22738 0.22884 0.22791 0.90877 0.67607 0.91538 0.93835 0.59640 0.98422 1.13238 0.85929 0.94777 0.92263 1.17412 0.97663 1.26510 0.37228 0.18658 0.42220 1.13253 0.85916 0.97416 0.86336 1.17910 1.14774 1.04679 0.34139 0.31397 0.38575 1.15945 0.83083 0.83565 0.75107 0.90162 1.05206 1.04686 0.06370 0.21052 0.23747 1.15919 0.83100 0.81946 0.73815 0.97842 0.96870 1.13633 0.14442 0.03545 0.39670 1.17437 0.81420 0.73408 0.62217 0.84319 0.91870 0.85687 0.08297 0.20178 0.12000 1.17436 0.81421 0.73322 0.62766 0.84592 0.85494 0.92237 0.06319 0.11528 0.19642 1.17431 0.81424 0.72618 0.61752 0.87693 0.89772 0.87815 0.12887 0.17711 0.14638 1.17431 0.81424 0.72574 0.62277 0.87547 0.87776 0.89934 0.12798 0.14759 0.18392 1.17433 0.81420 0.73309 0.62832 0.81215 0.93884 0.88306 0.03527 0.22758 0.12557 1.17430 0.81415 0.73295 0.67609 0.75354 0.98243 0.90547 0.05647 0.21455 0.13473 1.17431 0.81407 0.76045 0.29948 0.87623 0.88183 0.84056 -0.08500 -0.10974 0.21836 1.17452 0.81410 0.78980 0.25917 0.89416 0.83447 0.75927 0.07121 0.06569 0.15882 1.17445 0.81394 0.74430 0.59309 0.79527 0.84316 0.90902 0.06751 0.04212 0.15070 1.17436 0.81393 0.76887 0.30171 0.92540 0.78982 0.84456 0.03450 -0.02484 0.19962 1.17429 0.81403 0.74603 0.53491 0.94713 0.89144 0.80586 0.12869 -0.03019 0.24680 1.17420 0.81433 0.72700 0.69639 0.92888 0.85731 0.94005 0.19336 0.12794 0.23154 1.17434 0.81410 0.75095 0.55097 0.94173 0.90668 0.78040 0.16152 0.01112 0.24376 1.17447 0.81394 0.74203 0.70360 0.93626 0.76230 0.84113 -0.01295 -0.05684 0.25311 1.17436 0.81412 0.75171 0.52688 0.91080 0.92826 0.78213 0.02885 0.08686 0.23387 0.51270 0.30609 0.51728 0.25539 0.51866 0.26061 0.51180 0.29781 0.51593 0.25425 0.51485 0.27623 0.51483 0.27382 0.51604 0.25701 0.50977 0.27442 0.51741 0.25098 0.51188 0.24738 0.50987 0.21152 0.51150 0.24799 0.51103 0.20660 0.50687 0.25740 0.50897 0.26054 0.50463 0.25297 0.50995 0.23056 0.51088 0.22910</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.061234 -0.258977 -0.243964 -0.089215 -0.207810 -0.368328 -0.347579 -0.437422 -0.449122 -0.372416 -0.444683 0.329449 0.178784 -0.133565 0.172069 -0.258988 -0.690987 -0.335564 -0.157050 -0.237845 0.181204 0.227333 0.220734 0.190385 0.229816 0.208923 0.211344 0.226942 0.215807 0.231606 0.240733 0.278610 0.240504 0.282378 0.235727 0.230484 0.242402 0.259492 0.260022</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">-2.70106858e-01 -9.96919571e-02 5.45110034e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6865 -0.2534 1.3855</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5669</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.9326 -138.4093 -125.1635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5418 1.7312 -1.4294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2359 -13.2409 0.0050 -2.5418 1.7312 -1.4294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.1086 -96.8289 -9.3215 15.0206 -19.9475 11.5259 -6.3025 -37.5053 5.8383 -8.3606</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6312.0936 -3848.3893 -335.4442 33.7005 2.9785 -219.1716 18.1493 11.3816 32.3243 -1652.7943 -1186.3322 -669.2707 1.9985 14.3231 -54.5861</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">-1301.815746</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.972E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.586E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.8405664,-9.8442592,0.0036927,-1.8897485,1.2870893,-1.0627595</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H19Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2701069 -0.099692 0.54511</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"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001568 -0.000016051 -0.000003874</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000010709 -0.000005809 -0.000001548</array>
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                  </atom>
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                        id="a2"
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                        y3="-1.32861524"
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                        y3="-3.00134729"
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                        z3="1.10044991"/>
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                        id="a8"
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                        y3="0.72967348"
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                        id="a39"
                        x3="4.13757908"
                        y3="3.17506372"
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6256999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042319</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-May-2017</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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19ClN2O2)]</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">
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                        x3="-0.02571"
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                        z3="-0.0770"/>
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                        x3="0.45215"
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                        x3="-4.06986"
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                        id="a10"
                        x3="-1.87444"
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                        z3="0.51669"/>
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                        id="a11"
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                        z3="-0.67829"/>
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                        id="a12"
                        x3="1.39616"
                        y3="0.33999"
                        z3="-0.11132"/>
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                        id="a13"
                        x3="0.79584"
                        y3="-2.04747"
                        z3="0.04771"/>
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                        id="a14"
                        x3="2.21968"
                        y3="-2.26261"
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                        id="a15"
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                        z3="-0.01866"/>
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                        z3="-0.1364"/>
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                        x3="2.73736"
                        y3="-3.67584"
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                        id="a18"
                        x3="3.76075"
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                        x3="2.01346"
                        y3="2.69361"
                        z3="-0.08951"/>
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                        id="a20"
                        x3="3.38432"
                        y3="2.38389"
                        z3="-0.02109"/>
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                        x3="-4.11799"
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                        z3="2.00694"/>
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                        z3="-1.3887"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.29406"
                        y3="-1.35283"
                        z3="-1.20074"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.19732"
                        y3="-2.03691"
                        z3="1.68883"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.03497"
                        y3="1.99761"
                        z3="-0.20309"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.82621"
                        y3="-3.8682"
                        z3="-0.72878"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.72786"
                        y3="-3.79975"
                        z3="0.8212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.03393"
                        y3="-4.40942"
                        z3="0.77825"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.81312"
                        y3="0.72967"
                        z3="0.07115"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.13758"
                        y3="3.17506"
                        z3="0.0074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6256999999998</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/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5148.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=000042319-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">000042319</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="39">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000326 0.000078 0.111916 0.027736</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">-3.041879e-05</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">1658.5508270210</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="1.497688"
                                 y3="4.443591"
                                 z3="-0.12447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.194488"
                                 y3="-1.328615"
                                 z3="-0.033413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.025711"
                                 y3="-3.001347"
                                 z3="-0.077003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.206089"
                                 y3="0.277038"
                                 z3="0.043916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.452154"
                                 y3="-0.721835"
                                 z3="-0.248108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.069862"
                                 y3="0.871005"
                                 z3="1.10045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.034721"
                                 y3="-0.800973"
                                 z3="-0.563876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.46414"
                                 y3="0.955852"
                                 z3="0.429792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.447244"
                                 y3="-0.166959"
                                 z3="-0.664121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.874442"
                                 y3="-0.137714"
                                 z3="0.516685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.941008"
                                 y3="-0.448897"
                                 z3="-0.678289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.396158"
                                 y3="0.33999"
                                 z3="-0.111319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.795842"
                                 y3="-2.047473"
                                 z3="0.047705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.219676"
                                 y3="-2.262606"
                                 z3="0.599232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.780752"
                                 y3="0.014956"
                                 z3="-0.018655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.014658"
                                 y3="1.703901"
                                 z3="-0.136397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.737358"
                                 y3="-3.675844"
                                 z3="0.353157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.760751"
                                 y3="1.022485"
                                 z3="0.017866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.013462"
                                 y3="2.693614"
                                 z3="-0.08951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.384317"
                                 y3="2.383891"
                                 z3="-0.021086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.117994"
                                 y3="0.214519"
                                 z3="2.006937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.677172"
                                 y3="1.854836"
                                 z3="1.414114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.636342"
                                 y3="-1.105192"
                                 z3="-1.547298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.055927"
                                 y3="-1.709261"
                                 z3="0.090908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.605154"
                                 y3="1.944058"
                                 z3="-0.039729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.273761"
                                 y3="0.814278"
                                 z3="1.166474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.234659"
                                 y3="-0.923462"
                                 z3="-0.502947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.603381"
                                 y3="0.271012"
                                 z3="-1.664436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.917976"
                                 y3="-1.037166"
                                 z3="1.181769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.44768"
                                 y3="0.691212"
                                 z3="1.112727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.948636"
                                 y3="0.394664"
                                 z3="-1.3887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.294055"
                                 y3="-1.352832"
                                 z3="-1.200736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.197316"
                                 y3="-2.036908"
                                 z3="1.688829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.034968"
                                 y3="1.997614"
                                 z3="-0.20309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.826208"
                                 y3="-3.868196"
                                 z3="-0.728775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.727861"
                                 y3="-3.799748"
                                 z3="0.821196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.033927"
                                 y3="-4.409423"
                                 z3="0.778253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.813124"
                                 y3="0.729673"
                                 z3="0.071149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.137579"
                                 y3="3.175064"
                                 z3="0.007401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6256999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.017124 0.000000 7.599349 3.628996 0.000000 6.286019 6.599355 4.569161 0.000000 5.271627 2.816855 2.335339 3.803389 0.000000 6.727660 7.674292 5.721596 1.488343 4.980399 0.000000 7.635842 7.267824 4.599006 1.489345 4.498669 2.359391 0.000000 7.806317 8.966894 6.744833 2.389243 6.186818 1.549514 2.473267 0.000000 8.353471 8.742241 6.145851 2.391908 5.940021 2.467440 1.551530 1.567685 0.000000 5.724570 5.235924 3.459865 1.472689 2.517768 2.485591 2.504861 3.753581 3.762987 0.000000 5.494578 4.276926 2.777465 2.485790 1.483392 3.833508 3.115784 4.864143 4.515070 1.547933 0.000000 4.104878 2.454446 3.631449 4.605295 1.427350 5.623854 5.567859 6.909108 6.884384 3.364434 2.531036 0.000000 6.531167 2.505362 1.265060 4.628047 1.401051 5.770690 5.026145 6.953656 6.558899 3.316254 2.469648 2.466911 0.000000 6.783663 1.490918 2.458616 6.016402 2.493210 7.044787 6.527379 8.332359 8.047948 4.613435 3.861544 2.820739 1.542001 0.000000 4.611969 1.405908 4.120403 5.992901 2.453136 6.994007 6.885759 8.310513 8.255279 4.688361 3.808119 1.425249 2.863195 2.425671 0.000000 2.781971 3.736097 4.819259 4.459053 2.492606 5.298665 5.652730 6.546371 6.747947 3.487830 2.958516 1.416483 3.762257 4.210273 2.446525 0.000000 8.227401 2.422372 2.876549 7.144611 3.782836 8.220129 7.413966 9.419291 8.962970 5.814964 5.000744 4.259281 2.552328 1.525054 3.709735 5.670010 0.000000 4.104349 2.418875 5.526076 7.006656 3.749694 7.906544 8.027005 9.234324 9.309514 5.774970 4.975554 2.464506 4.268046 3.674877 1.406004 2.833576 4.820171 0.000000 1.824737 4.192409 6.049047 5.753378 3.758740 6.461017 7.001263 7.694415 8.010942 4.847648 4.353266 2.433328 4.896870 5.008094 2.787286 1.406890 6.425728 2.420170 0.000000 2.795071 3.717376 6.374340 6.919285 4.277225 7.688397 8.091978 8.974284 9.215031 5.856811 5.212009 2.852797 5.132438 4.830230 2.444616 2.467988 6.105653 1.413027 1.407073 0.000000 7.346008 7.747044 5.606370 2.165394 5.181529 1.120272 2.765364 2.202060 3.007820 2.716329 4.212339 5.908352 5.753345 6.948658 7.192743 5.758147 8.053928 8.166017 6.937994 8.068688 0.000000 5.987326 7.710344 6.256126 2.142150 5.143301 1.104769 3.330707 2.229421 3.397039 2.832926 4.143903 5.510026 6.091219 7.238106 6.866059 4.943696 8.535821 7.613476 5.945397 7.225256 1.799001 0.000000 7.692314 7.000143 4.335185 2.151195 4.307047 3.332246 1.103800 3.390816 2.222532 2.881030 2.907013 5.429240 4.803768 6.343512 6.691082 5.613684 7.130500 7.854536 6.962497 7.987032 3.821807 4.187290 0.000000 8.291358 7.261464 4.235602 2.160976 4.627390 2.770766 1.119901 3.033271 2.210097 2.722117 3.447159 5.827998 4.863735 6.320425 7.051603 6.116549 7.077072 8.280593 7.500356 8.492565 2.715870 3.820617 1.795737 0.000000 7.530286 9.388510 7.455777 2.922578 6.621283 2.192846 3.205649 1.103126 2.207078 4.308316 5.280933 7.183072 7.544052 8.906866 8.604958 6.624872 10.066537 9.411312 7.655562 9.000244 3.064603 2.416347 3.930256 3.970379 0.000000 8.673746 9.781588 7.425857 3.310495 7.042629 2.205617 3.258289 1.103734 2.235405 4.547804 5.782475 7.790081 7.708473 9.051378 9.166660 7.457208 10.100641 10.102182 8.589963 9.856594 2.390276 2.808267 4.243218 3.527588 1.782797 0.000000 9.420069 9.449520 6.561255 3.303407 6.694704 3.236872 2.204188 2.235067 1.103765 4.546267 5.317772 7.744614 7.141048 8.630405 9.077048 7.719455 9.423673 10.196381 9.015857 10.183097 3.474880 4.234950 2.806233 2.391028 2.972124 2.410028 0.000000 8.378967 9.089639 6.658730 2.943724 6.297717 3.218115 2.195695 2.207756 1.103099 4.339278 4.819593 7.170110 7.018323 8.528988 8.547973 6.941651 9.445437 9.543680 8.146514 9.377823 3.960877 3.961849 2.403519 3.065506 2.332115 2.959493 1.781667 0.000000 6.588757 5.262974 3.003861 2.163580 2.785947 2.877211 2.753847 4.136770 4.076801 1.119485 2.181821 3.814724 3.109924 4.354448 4.962461 4.225086 5.414920 6.151811 5.566963 6.423769 2.662273 3.392997 3.225712 2.492494 4.896431 4.732963 4.635186 4.836778 0.000000 4.928103 5.190671 4.131882 2.099023 2.730923 2.628367 3.424966 4.082693 4.459838 1.106576 2.182728 3.115936 3.697034 4.736900 4.429107 2.940911 6.096119 5.332562 4.175463 5.243938 2.856121 2.532882 3.884976 3.689084 4.492479 4.827949 5.304031 5.015880 1.792550 0.000000 4.896589 4.687427 3.755693 2.676251 2.123613 4.020550 3.410836 4.900165 4.591068 2.184270 1.102877 2.670721 3.327235 4.588154 3.991182 2.671495 5.761046 4.954888 3.968260 4.960028 4.648401 4.175258 3.081961 4.033732 5.089549 5.921313 5.519425 4.664544 3.097914 2.567902 0.000000 6.523090 4.637914 2.364122 2.803838 2.086840 4.236273 2.867296 5.037683 4.352382 2.182406 1.102130 3.360018 2.531561 4.051405 4.457826 3.975750 4.905432 5.716484 5.343053 6.102609 4.551965 4.775544 2.380701 3.069743 5.550045 5.924316 5.008077 4.628410 2.482993 3.090927 1.791197 0.000000 6.765678 2.112380 2.998359 6.103841 2.920057 6.933950 6.740957 8.321039 8.214157 4.643283 4.239588 3.087399 2.158131 1.112952 2.732406 4.327099 2.182149 3.820515 5.057087 4.886332 6.712172 7.052003 6.735887 6.462488 8.928300 8.953282 8.783043 8.798963 4.265234 4.589175 5.027996 4.583363 0.000000 2.887563 4.639178 5.000559 3.616269 2.763099 4.387349 4.894924 5.564325 5.847278 2.908843 2.651818 2.191862 4.137133 4.886370 3.448656 1.091984 6.339032 3.925198 2.166421 3.445845 4.973404 3.987654 4.940060 5.476812 5.572838 6.496039 6.859939 6.010317 3.830593 2.331055 2.193150 3.715654 4.983956 0.000000 8.438955 2.658690 3.051176 7.359934 3.970738 8.565155 7.517140 9.661448 9.063848 6.128930 5.087836 4.487218 2.835549 2.170116 3.947810 5.889048 1.102484 5.034839 6.642783 6.316716 8.507328 8.924070 7.075926 7.259247 10.263769 10.408024 9.530046 9.437504 5.845699 6.515017 5.732096 4.850399 3.097407 6.547549 0.000000 8.591891 2.668584 3.941257 8.081090 4.620305 9.093866 8.436158 10.356728 9.979272 6.699927 5.939276 4.841885 3.502212 2.164878 4.019245 6.210363 1.102501 4.888799 6.777337 6.250188 8.892568 9.335973 8.191574 8.092639 10.992619 11.020022 10.453620 10.479577 6.295820 6.858567 6.659306 5.940980 2.490574 6.986949 1.794456 0.000000 8.915061 3.390735 2.637470 7.068234 4.141706 8.077312 7.186843 9.226517 8.720485 5.795797 5.163092 4.873911 2.765025 2.162261 4.557185 6.264840 1.101662 5.750281 7.155876 6.972203 7.793371 8.500701 6.962620 6.696987 9.969522 9.821173 9.064376 9.284486 5.210804 6.184653 6.055627 4.933012 2.546502 6.803931 1.786552 1.800822 0.000000 4.982326 2.620585 6.112020 8.032023 4.607262 8.943538 9.001694 10.286007 10.325683 6.758284 5.921209 3.443952 4.883815 3.994819 2.156252 3.926899 4.878208 1.093648 3.423592 2.187792 9.153006 8.669179 8.796566 9.198307 10.489401 11.141181 11.185524 10.570062 7.047191 6.346970 5.953257 6.576637 4.136824 5.018653 5.072289 4.717629 5.885086 0.000000 2.931821 4.601544 7.449038 7.894894 5.369680 8.594506 9.106136 9.863890 10.172949 6.883187 6.276568 3.945520 6.200300 5.796281 3.439177 3.455088 7.001079 2.185339 2.180151 1.092781 8.995413 8.049359 9.009524 9.539242 9.820308 10.738378 11.164304 10.301207 7.469389 6.211794 5.962324 7.173847 5.810032 4.340604 7.202025 7.034069 7.908477 2.537787 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19ClN2O2</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="1.776573"
                                 y3="4.138731"
                                 z3="-0.0595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.121017"
                                 y3="-1.726196"
                                 z3="-0.089247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.194464"
                                 y3="-3.199802"
                                 z3="-0.164617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.170725"
                                 y3="0.261769"
                                 z3="0.026795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.420499"
                                 y3="-0.950322"
                                 z3="-0.28898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.99739"
                                 y3="0.884919"
                                 z3="1.096128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.062822"
                                 y3="-0.751337"
                                 z3="-0.602433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.383721"
                                 y3="1.067811"
                                 z3="0.428574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.434362"
                                 y3="-0.031097"
                                 z3="-0.688329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.866792"
                                 y3="-0.242471"
                                 z3="0.489737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.953432"
                                 y3="-0.584766"
                                 z3="-0.712221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.426961"
                                 y3="0.049395"
                                 z3="-0.131089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.683244"
                                 y3="-2.300158"
                                 z3="-0.02093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.091241"
                                 y3="-2.612392"
                                 z3="0.5248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.789318"
                                 y3="-0.36065"
                                 z3="-0.046362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.128684"
                                 y3="1.434113"
                                 z3="-0.127638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.52257"
                                 y3="-4.048966"
                                 z3="0.249117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.828462"
                                 y3="0.584778"
                                 z3="0.01013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.185517"
                                 y3="2.36041"
                                 z3="-0.061168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.535097"
                                 y3="1.966977"
                                 z3="-0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.085501"
                                 y3="0.213937"
                                 z3="1.988893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.546019"
                                 y3="1.836494"
                                 z3="1.429722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.683197"
                                 y3="-1.058691"
                                 z3="-1.592278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.139193"
                                 y3="-1.670029"
                                 z3="0.033454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.46451"
                                 y3="2.072238"
                                 z3="-0.020297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.200709"
                                 y3="0.960265"
                                 z3="1.162873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.266164"
                                 y3="-0.741753"
                                 z3="-0.542145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.563329"
                                 y3="0.436115"
                                 z3="-1.679241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.964919"
                                 y3="-1.151206"
                                 z3="1.136124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.390893"
                                 y3="0.546614"
                                 z3="1.102417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.909737"
                                 y3="0.272226"
                                 z3="-1.405037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.360317"
                                 y3="-1.454687"
                                 z3="-1.252936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.082155"
                                 y3="-2.408342"
                                 z3="1.618848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.098776"
                                 y3="1.792101"
                                 z3="-0.187337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.600039"
                                 y3="-4.223919"
                                 z3="-0.836637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.503582"
                                 y3="-4.242217"
                                 z3="0.713637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.775883"
                                 y3="-4.747284"
                                 z3="0.659567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.861172"
                                 y3="0.227801"
                                 z3="0.056438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.334833"
                                 y3="2.710374"
                                 z3="0.043836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6256999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19ClN2O2/c1-11-15(19)18(9-8-17-6-2-3-7-17)13-10-12(16)4-5-14(13)20-11/h4-5,10-11H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,8,9,20,18,6,7,10,11,16,14,19,12,15,13,1,4,5,3,2/E:(2,3)(6,7)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:39ClOO1NNCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s4;s5s10;s5;s3s5;s2s13;s2s12;s12;s14;s15;s1s16;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3368429 0.1983279 0.1290067</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= 13203 NPrTT= 66179 LenC2= 11391 LenP2D= 35958.</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= 246 RedAO= T EigKep= 4.90D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39.</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">-1301.44018791443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.33303507052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.107152843911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.64185094074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308815870221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.71871296027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076862019530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81193411437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093221154097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81488637727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002952262904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81550398287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000617605599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81566044913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156466257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81567066971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010220587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575552022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084850507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575781848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002298260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575585748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001961000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575884213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002984650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575896973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575897168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575897197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575897197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.81575897194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1301.81575897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.296409186750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.370711085959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.113935313216e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203536 IEndB=      203536 NGot=   402653184 MDV=   402527051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527051 LenY=   402466094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652544 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.70D+02 9.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.36D+02 2.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.90D-01 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.42D-04 2.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D-07 2.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 7.16D-12 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.91D-15 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 with 120 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 192.56 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">219.569 6.916 243.292 5.628 0.437 114.829</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">357.184 32.643 461.984 11.046 0.088 189.736</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">PT4406.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T02:33:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-100.70608 -18.80563 -18.75627 -14.06581 -13.99213 -10.01721 -9.98281 -9.97958 -9.97490 -9.97325 -9.94242 -9.93135 -9.92887 -9.92691 -9.92558 -9.91905 -9.91733 -9.89642 -9.89535 -9.89527 -9.18509 -7.01090 -6.99704 -6.99681 -0.99197 -0.96535 -0.88854 -0.85030 -0.81500 -0.76848 -0.72879 -0.71736 -0.70341 -0.68135 -0.65681 -0.65389 -0.60898 -0.59474 -0.57453 -0.56073 -0.52184 -0.51901 -0.51449 -0.49458 -0.47517 -0.46198 -0.44754 -0.43758 -0.42922 -0.42659 -0.42041 -0.40235 -0.39975 -0.38772 -0.37682 -0.37521 -0.36706 -0.35962 -0.35644 -0.35064 -0.34735 -0.34200 -0.33820 -0.32975 -0.32550 -0.31513 -0.31253 -0.30238 -0.29974 -0.29547 -0.28103 -0.27833 -0.27292 -0.26525 -0.22913 -0.21756 -0.19705 -0.16909</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.07092 -0.05181 -0.02677 -0.02021 0.03715 0.06159 0.07424 0.08435 0.08817 0.09185 0.09271 0.10165 0.10660 0.10999 0.11343 0.11976 0.12791 0.12992 0.13508 0.14114 0.14882 0.14999 0.15534 0.16040 0.16219 0.17470 0.17703 0.18054 0.18277 0.19239 0.19370 0.19909 0.20855 0.21230 0.22455 0.22496 0.22699 0.25048 0.25197 0.25328 0.26025 0.26412 0.26941 0.27830 0.27963 0.28371 0.29107 0.29252 0.29614 0.31047 0.31638 0.32264 0.32504 0.33236 0.34360 0.34837 0.35256 0.35925 0.36441 0.37154 0.37881 0.38098 0.38609 0.38865 0.39041 0.40158 0.40760 0.41556 0.41962 0.42553 0.42933 0.44457 0.44597 0.44736 0.45957 0.48098 0.48507 0.49274 0.50130 0.50299 0.51770 0.52673 0.54594 0.57711 0.59449 0.59665 0.60943 0.62275 0.63966 0.64676 0.65364 0.68753 0.69193 0.70663 0.72812 0.74343 0.76294 0.77983 0.81405 0.84303 0.84373 0.86519 0.87189 0.87580 0.88698 0.90101 0.91953 0.92272 0.93462 0.94230 0.95036 0.96249 0.97788 0.98193 0.99607 1.01702 1.02698 1.03815 1.06527 1.07107 1.07178 1.09309 1.09531 1.10722 1.11783 1.12373 1.14042 1.14458 1.16777 1.17006 1.17709 1.22418 1.24285 1.24983 1.28854 1.32365 1.33274 1.36238 1.43001 1.50709 1.52481 1.58124 1.70423 1.78061 5.87262 5.90540 5.90995 8.82201 22.25895 22.41575 22.48393 22.50676 22.54656 22.55872 22.57494 22.58616 22.60973 22.62582 22.63866 22.64468 22.67456 22.67923 22.76635 31.51757 31.53792 41.54512 41.55746 217.72550</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.061292 -0.258987 -0.243988 -0.089200 -0.207843 -0.368365 -0.347623 -0.437444 -0.449131 -0.372370 -0.444690 0.329535 0.178749 -0.133474 0.172020 -0.259030 -0.690910 -0.335586 -0.156935 -0.237893 0.181191 0.227350 0.220737 0.190406 0.229827 0.208935 0.211348 0.226952 0.215810 0.231600 0.240750 0.278588 0.240478 0.282411 0.235710 0.230466 0.242383 0.259491 0.260026</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.061292 -0.258987 -0.243988 -0.089200 -0.207843 0.040176 0.063520 0.001319 -0.010831 0.075039 0.074648 0.329535 0.178749 0.107004 0.172020 0.023380 0.017649 -0.076095 -0.156935 0.022133</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">-2.75827152e-01 -9.46114964e-02 5.43193506e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19568782e+02 6.91564499e+00 2.43291552e+02 5.62768655e+00 4.36813889e-01 1.14829383e+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">0.0010 0.0019 0.0025 2.1392 6.3148 8.5783 20.4516 37.3835 43.0833</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">20.3733 36.9058 42.9511 46.8103 63.1206 80.3801 97.9656 123.9929 139.0565 157.2863 182.2447 186.3986 221.0775 255.3994 289.6419 308.3574 329.1219 344.9902 354.3042 365.2264 395.8305 435.1856 441.3378 460.8752 480.2903 550.8788 568.6658 579.2288 626.6053 635.0531 659.0750 700.2858 719.4824 738.7372 762.1494 792.6711 805.9280 818.1822 849.1885 857.5805 860.5593 872.5060 898.6778 928.1074 935.4785 963.8934 968.4194 1006.0515 1039.7522 1058.6466 1068.3726 1073.8387 1083.0136 1093.6350 1096.5778 1106.9330 1142.0315 1147.2650 1155.6218 1184.8575 1193.5694 1201.3449 1225.3113 1233.4484 1244.6680 1255.8503 1281.5145 1285.4740 1292.8122 1296.6817 1303.0001 1306.3546 1321.0665 1339.0390 1343.7948 1356.6902 1385.8874 1392.9910 1394.0670 1424.0822 1457.8014 1466.0349 1468.6106 1473.2974 1476.6377 1479.0852 1483.1974 1484.1601 1496.3109 1575.6870 1600.1719 1616.3689 2846.9432 2857.6374 2869.8377 2942.1722 3013.3578 3013.8721 3020.6618 3025.1516 3034.5930 3037.2151 3046.6665 3069.6141 3094.4939 3101.8283 3115.9677 3124.6072 3164.9663 3183.6480 3186.2082</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.1502 2.2679 3.0923 2.5435 3.8780 6.3627 3.6748 3.7558 4.9539 4.9907 1.2791 3.7277 2.3061 2.9568 6.1662 5.8649 2.1382 4.8184 5.6299 3.2986 4.2438 3.9292 6.2853 5.2318 5.1308 4.5683 4.6553 4.7164 4.1764 2.9436 4.5958 6.0941 4.4683 2.8949 1.6008 1.3512 1.8893 2.2597 1.5290 2.2236 1.7019 3.2579 2.6228 3.1529 1.3399 2.2327 1.5854 3.0368 2.5850 2.9490 2.4214 2.3413 2.0827 1.6426 1.9925 1.9760 1.8577 2.1180 2.2165 1.5913 1.3445 1.7101 1.5343 1.6331 1.4694 1.4024 1.3394 2.0450 1.2542 1.3290 1.4586 1.4504 1.4743 1.7203 1.9786 1.4548 2.9007 1.7889 1.3352 3.6929 1.0488 1.0832 1.0966 1.0579 1.0956 1.0810 1.3310 2.0611 1.1045 7.5181 9.3191 8.1430 1.0710 1.0721 1.0696 1.0827 1.0356 1.0599 1.0874 1.0680 1.0743 1.0708 1.0866 1.1048 1.1054 1.1051 1.1013 1.0999 1.0887 1.0939 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0013 0.0018 0.0034 0.0033 0.0091 0.0242 0.0208 0.0340 0.0564 0.0727 0.0250 0.0763 0.0664 0.1136 0.3048 0.3286 0.1365 0.3379 0.4164 0.2592 0.3918 0.4384 0.7213 0.6547 0.6973 0.8168 0.8870 0.9323 0.9661 0.6994 1.1762 1.7608 1.3628 0.9308 0.5479 0.5002 0.7230 0.8913 0.6496 0.9635 0.7426 1.4613 1.2480 1.6001 0.6909 1.2222 0.8760 1.8110 1.6465 1.9473 1.6284 1.5907 1.4393 1.1575 1.4116 1.4265 1.4275 1.6425 1.7440 1.3163 1.1285 1.4541 1.3572 1.4639 1.3412 1.3031 1.2960 1.9910 1.2350 1.3165 1.4591 1.4584 1.5159 1.8174 2.1051 1.5776 3.2826 2.0452 1.5289 4.4125 1.3132 1.3716 1.3935 1.3530 1.4075 1.3933 1.7251 2.6749 1.4569 10.9977 14.0591 12.5348 5.1147 5.1581 5.1900 5.5222 5.5405 5.6724 5.8460 5.7588 5.8288 5.8200 5.9424 6.1337 6.2368 6.2646 6.2999 6.3268 6.4256 6.5322 6.5538</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1044 0.2604 0.3214 0.2545 1.6501 1.7448 0.1948 0.1941 2.2820 0.9941 0.2074 0.1716 4.0835 1.4920 7.0079 9.1328 3.4590 3.8716 1.4782 3.3210 8.4988 9.2191 8.3700 1.6131 7.5971 3.1359 8.9794 10.6046 11.2599 0.5028 4.7661 18.6111 11.8132 0.9022 1.7329 11.7897 29.2272 35.7462 1.4397 5.5997 30.8081 15.2895 6.5751 5.1470 1.0571 0.0988 3.2332 61.8842 14.7542 2.7983 1.4992 17.7704 16.6091 4.9175 29.1190 8.8513 15.5451 49.0016 6.5819 5.2603 6.6669 35.3781 49.5793 14.7942 45.6380 55.2939 23.5125 69.0532 6.5496 13.1848 34.8255 13.6873 9.3157 33.1228 56.2645 2.0792 2.0959 14.0566 35.5924 24.7405 14.5555 2.6475 31.2534 12.5007 3.0721 0.7633 65.3263 154.4277 5.4896 94.5142 246.4682 36.0121 59.7332 49.9894 139.2444 32.2755 14.3235 19.4221 13.9171 75.3726 35.4796 40.0415 21.4165 0.7010 71.4428 8.0581 20.4081 9.2295 1.5388 2.1225 0.3468</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.17 0.04 0.01 -0.04 -0.01 -0.01 -0.09 0.10 -0.01 -0.06 -0.04 -0.02 -0.01 0.08 -0.01 -0.08 -0.03 -0.04 0.00 -0.15 0.07 -0.13 -0.21 0.01 -0.04 -0.23 0.03 -0.01 0.09 -0.02 0.00 0.12 -0.02 0.02 0.05 0.00 -0.06 0.07 -0.01 -0.07 0.03 0.00 0.01 0.00 -0.01 0.07 0.06 0.00 -0.12 0.01 0.01 0.04 -0.04 0.00 0.10 0.02 0.00 0.09 -0.03 0.00 0.02 0.03 0.02 -0.16 0.04 -0.13 0.00 -0.20 0.09 0.06 -0.10 0.14 -0.28 -0.23 0.00 -0.09 -0.31 0.05 0.00 -0.28 0.02 -0.04 -0.25 0.02 0.07 0.11 0.02 -0.07 0.16 -0.06 0.02 0.13 0.00 -0.01 0.14 -0.05 -0.06 0.03 0.00 0.08 0.09 0.01 -0.13 0.00 0.01 -0.13 -0.02 0.01 -0.15 0.04 0.01 0.03 -0.07 -0.01 0.12 -0.05 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.09 0.01 0.01 -0.01 0.00 0.00 -0.05 0.03 -0.02 0.02 0.02 0.01 -0.02 0.07 0.08 -0.02 -0.07 -0.11 0.17 0.02 0.00 -0.04 0.01 0.01 -0.06 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 -0.04 -0.02 0.00 0.01 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</module>
