<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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="8.7660"
                        y3="0.8336"
                        z3="-0.3916"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2023"
                        y3="-1.4568"
                        z3="0.1042"/>
                  <atom elementType="N" id="a3" x3="2.9441" y3="0.3115" z3="0.4751"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.3023"
                        y3="0.6559"
                        z3="0.3118"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-7.7192"
                        y3="0.5418"
                        z3="-0.2576"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.3908"
                        y3="-0.5024"
                        z3="-0.0903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-8.6242"
                        y3="1.7137"
                        z3="0.1246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0048"
                        y3="-0.3624"
                        z3="0.5253"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-10.0375"
                        y3="1.5177"
                        z3="-0.4033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8530"
                        y3="-1.2343"
                        z3="0.0104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2489"
                        y3="-0.3052"
                        z3="0.8495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1032"
                        y3="-1.9404"
                        z3="-0.9231"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8835"
                        y3="-0.7831"
                        z3="-0.1805"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1241"
                        y3="-0.0788"
                        z3="0.7537"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2699"
                        y3="-1.7141"
                        z3="-1.0188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3150"
                        y3="-0.5465"
                        z3="-0.2803"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.3286"
                        y3="0.4356"
                        z3="0.2690"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.8096"
                        y3="1.3629"
                        z3="-0.6503"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.2085"
                        y3="-0.3697"
                        z3="0.9857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.1838"
                        y3="1.4860"
                        z3="-0.8551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.5827"
                        y3="-0.2464"
                        z3="0.7810"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.0705"
                        y3="0.6813"
                        z3="-0.1394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.8570"
                        y3="1.6002"
                        z3="-0.0255"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.3616"
                        y3="0.7073"
                        z3="1.4061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.1689"
                        y3="-0.3943"
                        z3="0.0965"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.6631"
                        y3="0.4713"
                        z3="-1.3510"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8322"
                        y3="-1.4574"
                        z3="0.2203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.3036"
                        y3="-0.5528"
                        z3="-1.1828"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.6593"
                        y3="1.8150"
                        z3="1.2155"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.2117"
                        y3="2.6468"
                        z3="-0.2756"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5875"
                        y3="0.5975"
                        z3="0.1936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0771"
                        y3="-0.3699"
                        z3="1.6191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-10.4880"
                        y3="0.6090"
                        z3="0.0085"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-10.0407"
                        y3="1.4391"
                        z3="-1.4952"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-10.6679"
                        y3="2.3668"
                        z3="-0.1219"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.7988"
                        y3="0.2425"
                        z3="1.6086"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.5775"
                        y3="-2.6659"
                        z3="-1.5779"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.5764"
                        y3="0.6475"
                        z3="1.4236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.8483"
                        y3="-2.2706"
                        z3="-1.7517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8665"
                        y3="-1.1346"
                        z3="-1.0383"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.1259"
                        y3="1.9942"
                        z3="-1.2115"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.8370"
                        y3="-1.0945"
                        z3="1.7050"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.5495"
                        y3="2.2135"
                        z3="-1.5753"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.2618"
                        y3="-0.8799"
                        z3="1.3460"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <formula concise="C 19 H 22 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6623999999998</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/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22565.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=000138437.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">000138437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="45">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 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">22 8 10 16 17 5 6 23 24 7 25 26 8 27 28 9 29 30 31 32 33 34 35 11 12 14 36 15 37 14 15 16 38 39 40 18 19 20 41 21 42 22 43 22 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.7209 1.4209 1.3707 1.3048 1.4052 1.5313 1.5278 1.0972 1.0971 1.5292 1.0972 1.0971 1.523 1.097 1.0971 1.5214 1.0962 1.0959 1.098 1.0962 1.0947 1.0947 1.0943 1.3901 1.39 1.3948 1.0856 1.3949 1.0863 1.3948 1.395 1.4543 1.0867 1.0869 1.1066 1.3915 1.3915 1.3948 1.0867 1.3948 1.0866 1.395 1.0871 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 16 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 2 2 2 6 6 31 7 7 7 33 33 34 2 2 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 3 3 13 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 17 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 11 12 12 14 36 36 15 37 37 15 16 16 13 38 38 13 39 39 13 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.8206 116.6269 113.4336 108.9875 108.9273 109.2363 109.2859 106.7536 113.4261 108.8326 109.1512 109.305 109.1837 106.7243 111.5225 110.209 110.1405 109.3759 109.5352 105.8987 111.366 109.786 109.7839 109.1165 109.4297 107.2653 108.8673 111.664 109.1282 107.7055 110.039 109.4195 111.0221 110.9813 110.2402 108.3255 108.0768 108.0896 119.6683 119.6352 120.6965 119.6574 122.6262 117.693 119.6461 120.5666 119.7873 120.0003 119.981 120.0188 119.9981 118.415 121.5858 120.0016 119.1453 120.8531 122.8068 120.3798 116.8135 119.7556 119.7581 120.4863 119.7598 120.7185 119.5216 119.7508 120.715 119.5342 119.9996 119.195 120.8054 120.0107 119.1881 120.8012 120.0005 120.0067 119.9928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 10 10 8 8 17 17 16 16 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 2 2 12 12 2 2 11 11 10 10 36 36 10 10 37 37 15 15 16 16 14 14 16 16 14 14 15 15 3 3 19 19 3 3 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">8 8 8 10 10 16 16 17 17 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">6 31 32 11 12 13 40 18 19 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 13 38 13 38 13 39 13 39 11 38 11 38 12 39 12 39 3 40 3 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 1 21 1 21 1 20 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">150.8005 32.0128 -89.0801 29.9948 -150.005 179.9556 -0.026 89.9964 -90.0036 -178.9817 59.1175 -57.0056 -57.0519 -178.9526 64.9243 59.0684 -62.8323 -178.9554 -178.6549 -56.9736 59.5089 59.5539 -178.7648 -62.2823 -56.905 64.7763 -178.7412 -177.0342 -56.073 61.6117 -55.3972 65.5641 -176.7512 61.0078 -178.031 -60.3463 -179.3541 -58.1143 61.0914 58.4833 179.7231 -61.0712 -57.1686 64.0712 -176.723 60.4077 -60.1317 -179.8569 -60.9447 178.516 58.7908 -178.032 61.4287 -58.2965 -179.989 1.8123 0.0108 -178.1879 179.9964 0.0085 -0.0034 -179.9913 -0.0023 -179.6324 178.2844 -1.3457 -0.0124 -179.9899 179.9756 -0.0019 -0.0134 179.6047 179.9844 -0.3975 0.0208 179.9979 -179.977 0.0 -0.0532 179.929 179.9447 -0.0731 -179.9895 0.0453 0.0105 -179.9546 179.9995 -0.0457 -0.0006 179.9543 -0.0106 -179.9875 179.9549 -0.0219 -0.0093 179.9837 -179.9647 0.0283 -179.9755 0.0008 0.001 179.9773 179.9854 0.0092 -0.0074 -179.9837</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 81530 LenC2= 11406 LenP2D= 35379.</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= 272 RedAO= T EigKep= 5.62D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 21 out of a maximum of 238</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="126">0.00119 0.00333 0.00346 0.00383 0.00450 0.00494 0.00866 0.01320 0.01915 0.01940 0.02105 0.02143 0.02154 0.02157 0.02158 0.02158 0.02161 0.02162 0.02170 0.02180 0.02185 0.02191 0.02197 0.02202 0.02228 0.02282 0.02336 0.03201 0.03494 0.03545 0.03563 0.03653 0.03767 0.04820 0.04848 0.04877 0.04908 0.05478 0.05542 0.05605 0.05642 0.08299 0.08390 0.08419 0.08448 0.11127 0.12103 0.12195 0.12270 0.12304 0.13774 0.15206 0.15947 0.15987 0.15998 0.15999 0.16001 0.16006 0.16019 0.16020 0.16046 0.16059 0.16240 0.18680 0.21893 0.21922 0.21938 0.22005 0.22039 0.22164 0.22240 0.22556 0.23108 0.23513 0.24138 0.24775 0.24999 0.25022 0.25168 0.26642 0.27838 0.29341 0.29556 0.29899 0.30155 0.30537 0.32338 0.33007 0.33967 0.33995 0.34006 0.34009 0.34024 0.34038 0.34080 0.34119 0.34138 0.34224 0.34285 0.34304 0.34580 0.35155 0.35167 0.35186 0.35202 0.35206 0.35234 0.35363 0.35840 0.37891 0.40597 0.42352 0.42365 0.42686 0.43288 0.45481 0.46450 0.46493 0.46571 0.46877 0.46952 0.47144 0.47502 0.50811 0.54519 0.67472</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.96301987D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064287 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 R42 R43 R44 R45 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 A77 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">3.45054 2.79595 2.63846 2.48243 2.67882 2.92042 2.92209 2.09792 2.09813 2.92093 2.09734 2.09749 2.88993 2.09166 2.09164 2.91764 2.09626 2.09618 2.09729 2.09714 2.09068 2.09077 2.08894 2.68968 2.68268 2.65607 2.06688 2.65093 2.06724 2.68780 2.69374 2.77071 2.06900 2.07348 2.10144 2.68946 2.69658 2.66250 2.06776 2.66543 2.07079 2.66448 2.06699 2.66169 2.06738 2.06586 2.11993 1.96596 1.90483 1.90454 1.91350 1.91486 1.85691 1.97608 1.90764 1.90806 1.90700 1.90621 1.85493 1.95642 1.92013 1.91902 1.90048 1.89958 1.86580 1.97028 1.90611 1.90574 1.91165 1.91146 1.85503 1.86796 1.90873 1.90915 1.93962 1.93944 1.89853 1.93750 1.93754 1.94567 1.87823 1.88114 1.88097 2.17295 2.01420 2.09603 2.08638 2.11060 2.08620 2.08964 2.06945 2.12409 2.06844 2.12389 2.09085 2.11337 2.10968 2.06014 2.11251 2.08559 2.08509 2.13873 2.12753 2.01665 2.05115 2.15951 2.07118 2.11202 2.06573 2.10541 2.10698 2.09470 2.08082 2.07385 2.10727 2.10203 2.07675 2.10644 2.09995 2.07977 2.07829 2.12498 -3.13820 1.04219 -1.03538 0.00575 -3.13646 3.06868 -0.09922 2.57984 -0.61857 -3.12838 1.02470 -0.99898 -0.99879 -3.12891 1.13061 1.02371 -1.10640 -3.13007 -3.12692 -1.00957 1.04083 1.03159 -3.13425 -1.08384 -1.00166 1.11569 -3.11709 -3.13658 -1.00555 1.01608 -1.00611 1.12492 -3.13663 1.01617 -3.13599 -1.11435 -3.12061 -1.03761 1.07917 1.03397 3.11696 -1.04944 -0.99402 1.08898 -3.07742 1.04335 -1.04505 3.14084 -1.08457 3.11022 1.01293 -3.11254 1.08225 -1.01505 3.14002 -0.00082 -0.00093 3.14141 -3.14099 0.00133 0.00002 -3.14084 0.00087 -3.14111 -3.14146 -0.00026 0.00098 -3.14021 -3.14137 0.00063 0.00010 -3.14111 -3.13980 0.00217 -0.00104 3.14015 3.13890 -0.00310 -0.02570 3.14065 3.11760 0.00076 3.12606 -0.02378 0.03832 -3.11152 -3.10829 -0.00690 -0.02412 3.07726 -0.02382 3.12760 3.12621 -0.00556 -0.00404 3.12748 -3.10574 0.02578 -3.12864 -0.00551 0.00316 3.12629 -3.14075 0.01930 0.01088 -3.11226</array>
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                     </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">0.000012 0.000002 0.002740 0.000643</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">-1.039270e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">22 8 10 16 17 5 6 23 24 7 25 26 8 27 28 9 29 30 31 32 33 34 35 11 12 14 36 15 37 14 15 16 38 39 40 18 19 20 41 21 42 22 43 22 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8259 1.4796 1.3962 1.3136 1.4176 1.5454 1.5463 1.1102 1.1103 1.5457 1.1099 1.1099 1.5293 1.1069 1.1068 1.544 1.1093 1.1093 1.1098 1.1098 1.1063 1.1064 1.1054 1.4233 1.4196 1.4055 1.0937 1.4028 1.0939 1.4223 1.4255 1.4662 1.0949 1.0972 1.112 1.4232 1.427 1.4089 1.0942 1.4105 1.0958 1.41 1.0938 1.4085 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 16 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 2 2 2 6 6 31 7 7 7 33 33 34 2 2 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 3 3 13 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 17 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 11 12 12 14 36 36 15 37 37 15 16 16 13 38 38 13 39 39 13 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">118.365 121.4633 112.6415 109.139 109.1219 109.6358 109.7133 106.393 113.2209 109.2999 109.3239 109.263 109.2177 106.2799 112.0947 110.0153 109.952 108.8896 108.8382 106.9026 112.8888 109.212 109.1908 109.5295 109.5185 106.2856 107.0264 109.3622 109.3863 111.1319 111.1215 108.7775 111.0108 111.013 111.4788 107.6147 107.7814 107.7715 124.501 115.4053 120.0937 119.5408 120.9286 119.5307 119.7275 118.571 121.7015 118.513 121.6898 119.7971 121.0871 120.8756 118.0373 121.0379 119.4953 119.4669 122.5404 121.8985 115.5453 117.522 123.7305 118.6697 121.0097 118.3575 120.631 120.7208 120.0174 119.2222 118.8226 120.7374 120.4376 118.9891 120.6902 120.3181 119.1619 119.0773 121.7526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">10 10 10 8 8 17 17 16 16 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 2 2 12 12 2 2 11 11 10 10 36 36 10 10 37 37 15 15 16 16 14 14 16 16 14 14 15 15 3 3 19 19 3 3 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">8 8 8 10 10 16 16 17 17 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 31 32 11 12 13 40 18 19 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 13 38 13 38 13 39 13 39 11 38 11 38 12 39 12 39 3 40 3 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 1 21 1 21 1 20 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-179.8056 59.7129 -59.323 0.3293 -179.7057 175.8225 -5.685 147.814 -35.4413 -179.2427 58.7108 -57.2371 -57.2266 -179.2731 64.779 58.6544 -63.392 -179.3399 -179.1591 -57.8442 59.6354 59.1059 -179.5791 -62.0996 -57.3908 63.9241 -178.5963 -179.713 -57.614 58.2173 -57.646 64.453 -179.7156 58.222 -179.679 -63.8476 -178.7977 -59.4508 61.832 59.242 178.5889 -60.1283 -56.9529 62.394 -176.3232 59.7793 -59.8769 179.9567 -62.1411 178.2027 58.0364 -178.3354 62.0084 -58.158 179.91 -0.0471 -0.0535 179.9895 -179.9657 0.0764 0.001 -179.9569 0.0499 -179.9724 -179.9925 -0.0148 0.0561 -179.9206 -179.9874 0.036 0.0058 -179.9725 -179.8975 0.1242 -0.0594 179.9172 179.8457 -0.1776 -1.4727 179.9459 178.6253 0.0438 179.11 -1.3626 2.1954 -178.2772 -178.0917 -0.3954 -1.3821 176.3143 -1.3647 179.1981 179.1187 -0.3186 -0.2313 179.1914 -177.9457 1.477 -179.2577 -0.3157 0.1812 179.1233 -179.9515 1.1056 0.6236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.7660"
                                 y3="0.8336"
                                 z3="-0.3916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.2023"
                                 y3="-1.4568"
                                 z3="0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.9441" y3="0.3115" z3="0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.3023"
                                 y3="0.6559"
                                 z3="0.3118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.7192"
                                 y3="0.5418"
                                 z3="-0.2576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.3908"
                                 y3="-0.5024"
                                 z3="-0.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.6242"
                                 y3="1.7137"
                                 z3="0.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.0048"
                                 y3="-0.3624"
                                 z3="0.5253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-10.0375"
                                 y3="1.5177"
                                 z3="-0.4033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8530"
                                 y3="-1.2343"
                                 z3="0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2489"
                                 y3="-0.3052"
                                 z3="0.8495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1032"
                                 y3="-1.9404"
                                 z3="-0.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8835"
                                 y3="-0.7831"
                                 z3="-0.1805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.1241"
                                 y3="-0.0788"
                                 z3="0.7537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.2699"
                                 y3="-1.7141"
                                 z3="-1.0188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3150"
                                 y3="-0.5465"
                                 z3="-0.2803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.3286"
                                 y3="0.4356"
                                 z3="0.2690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.8096"
                                 y3="1.3629"
                                 z3="-0.6503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.2085"
                                 y3="-0.3697"
                                 z3="0.9857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.1838"
                                 y3="1.4860"
                                 z3="-0.8551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.5827"
                                 y3="-0.2464"
                                 z3="0.7810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.0705"
                                 y3="0.6813"
                                 z3="-0.1394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.8570"
                                 y3="1.6002"
                                 z3="-0.0255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.3616"
                                 y3="0.7073"
                                 z3="1.4061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.1689"
                                 y3="-0.3943"
                                 z3="0.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.6631"
                                 y3="0.4713"
                                 z3="-1.3510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.8322"
                                 y3="-1.4574"
                                 z3="0.2203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.3036"
                                 y3="-0.5528"
                                 z3="-1.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.6593"
                                 y3="1.8150"
                                 z3="1.2155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.2117"
                                 y3="2.6468"
                                 z3="-0.2756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.5875"
                                 y3="0.5975"
                                 z3="0.1936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0771"
                                 y3="-0.3699"
                                 z3="1.6191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-10.4880"
                                 y3="0.6090"
                                 z3="0.0085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-10.0407"
                                 y3="1.4391"
                                 z3="-1.4952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-10.6679"
                                 y3="2.3668"
                                 z3="-0.1219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.7988"
                                 y3="0.2425"
                                 z3="1.6086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.5775"
                                 y3="-2.6659"
                                 z3="-1.5779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.5764"
                                 y3="0.6475"
                                 z3="1.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.8483"
                                 y3="-2.2706"
                                 z3="-1.7517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8665"
                                 y3="-1.1346"
                                 z3="-1.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.1259"
                                 y3="1.9942"
                                 z3="-1.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.8370"
                                 y3="-1.0945"
                                 z3="1.7050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.5495"
                                 y3="2.2135"
                                 z3="-1.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.2618"
                                 y3="-0.8799"
                                 z3="1.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6623999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 12.195571 0.000000 5.909169 6.406456 0.000000 15.085755 3.757206 9.254253 0.000000 16.488327 4.952543 10.690924 1.531287 0.000000 14.222892 2.395463 8.393609 1.527801 2.557301 0.000000 17.420106 6.280883 11.658241 2.558360 1.529200 3.925832 0.000000 12.859411 1.420930 6.981681 2.522107 3.902214 1.523010 5.080316 0.000000 18.815944 7.471624 13.067075 3.899460 2.519548 5.076475 1.521352 6.386747 0.000000 10.825940 1.370735 5.061384 4.843549 6.135035 3.614118 7.385993 2.378145 8.644692 0.000000 10.155561 2.386928 4.254614 5.172010 6.618751 4.251758 7.680917 2.775493 9.062669 1.390055 0.000000 10.265412 2.386511 4.838042 5.941077 7.097581 4.598360 8.427073 3.606554 9.594288 1.390036 2.416034 0.000000 8.049353 4.150745 2.423640 7.344985 8.704467 6.281224 9.834808 4.956876 11.162955 2.780010 2.415868 2.416149 0.000000 8.765080 3.658643 2.860481 6.483338 7.932542 5.595167 8.952183 4.144926 10.351115 2.407613 1.394835 2.789889 1.394796 0.000000 8.892012 3.658347 3.672348 7.112047 8.336320 5.862922 9.600114 4.741772 10.819698 2.407523 2.789677 1.394910 1.394996 2.416034 0.000000 6.597914 5.605095 1.304822 8.720906 10.093071 7.708268 11.177591 6.373598 12.524388 4.234359 3.746473 3.747031 1.454349 2.467376 2.468017 0.000000 4.503922 7.766775 1.405247 10.633268 12.059771 9.771166 13.016506 8.375443 14.422474 6.408402 5.656348 6.047390 3.681847 4.263492 4.769977 2.306694 0.000000 4.000023 8.527046 2.419103 11.175858 12.561817 10.384657 13.460703 9.058275 14.849961 7.181379 6.460447 6.778452 4.498921 5.099375 5.496599 3.163185 1.391531 0.000000 4.000087 8.526452 2.419143 11.576032 13.019295 10.654602 14.015193 9.224799 15.425048 7.180775 6.459158 6.778508 4.498505 5.097997 5.496836 3.163283 1.391543 2.416096 0.000000 2.703371 9.883279 3.693851 12.567952 13.947829 11.769028 14.842120 10.446514 16.227622 8.528732 7.833204 8.052652 5.804919 6.461950 6.726191 4.407841 2.410126 1.394820 2.789870 0.000000 2.703366 9.882781 3.693811 12.925073 14.361208 12.007889 15.346748 10.591223 16.755467 8.528236 7.832120 8.052742 5.804602 6.460832 6.726430 4.407911 2.410028 2.789686 1.394823 2.416020 0.000000 1.720907 10.495772 4.188262 13.380434 14.790830 12.517490 15.730834 11.144210 17.130466 9.128024 8.435847 8.619563 6.358076 7.044704 7.263570 4.913464 2.783015 2.416043 2.416091 1.394993 1.394888 0.000000 14.647656 4.050864 8.909024 1.097163 2.154500 2.154639 2.773591 2.754238 4.198347 4.905884 5.062683 5.995010 7.151118 6.260970 7.036344 8.453096 10.256192 10.687518 11.284871 12.069886 12.601845 12.960618 0.000000 15.234565 4.044682 9.360527 1.097110 2.153687 2.155235 2.788269 2.733967 4.176472 5.103456 5.241628 6.331371 7.565056 6.565659 7.464590 8.927449 10.753939 11.377799 11.627720 12.771314 12.994429 13.520745 1.761071 0.000000 16.986372 5.078984 11.141825 2.152550 1.097224 2.786471 2.156792 4.186241 2.719781 6.372096 6.961419 7.304391 9.064979 8.324981 8.613891 10.491773 12.526212 13.118191 13.406943 14.506587 14.768213 15.279132 3.055781 2.488957 0.000000 16.461076 5.072860 10.764426 2.156562 1.097106 2.775032 2.155149 4.195082 2.762402 6.206428 6.825475 7.002263 8.717107 8.085348 8.235218 10.086862 12.100684 12.524144 13.108987 13.892882 14.422321 14.784825 2.508658 3.057973 1.760782 0.000000 14.789542 2.632462 8.956415 2.166888 2.790333 1.096965 4.226145 2.152078 5.188896 3.990973 4.767609 4.889181 6.761357 6.136983 6.231925 8.213234 10.335748 11.043548 11.120521 12.417904 12.486419 13.083696 3.067564 2.524344 2.570151 3.088861 0.000000 14.159864 2.624699 8.456962 2.166146 2.808784 1.097133 4.227612 2.154238 5.225361 3.714136 4.542262 4.431280 6.271989 5.782269 5.695561 7.671871 9.791013 10.306807 10.734997 11.671523 12.051329 12.479184 2.506193 3.067510 3.141922 2.577656 1.751116 0.000000 17.526751 6.458987 11.723805 2.777703 2.162140 4.214089 1.096155 5.184768 2.146704 7.554880 7.716426 8.704670 9.988192 8.997102 9.857853 11.324723 13.095196 13.605031 14.040712 14.990438 15.386901 15.828697 3.072313 2.557881 2.524611 3.063473 4.437513 4.755948 0.000000 17.074643 6.486746 11.422305 2.820378 2.161922 4.231935 1.095898 5.233998 2.150516 7.455052 7.645962 8.484835 9.720901 8.830284 9.565947 11.000391 12.745396 13.089807 13.812745 14.453847 15.111627 15.408679 2.588925 3.164276 3.064079 2.488021 4.769947 4.417861 1.765111 0.000000 12.369606 2.092013 6.543916 2.717999 4.156637 2.131260 5.159361 1.097986 6.542596 2.529337 2.591162 3.722862 4.694236 3.814062 4.657568 6.030989 7.918114 8.474036 8.884397 9.867498 10.222044 10.663530 2.490792 3.029496 4.688531 4.360302 3.043354 2.482472 5.315049 5.079666 0.000000 13.055135 2.059502 7.146348 2.777195 4.197391 2.159957 5.220253 1.096213 6.571111 2.877798 2.931755 4.215843 5.293094 4.299272 5.259449 6.670671 8.551456 9.334142 9.307178 10.716907 10.693409 11.334299 3.123147 2.534693 4.365975 4.731650 2.493927 3.064049 5.092469 5.457590 1.790983 0.000000 19.259466 7.573514 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10.446215 5.690214 11.604742 3.387615 3.876504 2.145685 2.163923 3.406682 1.086914 2.699768 4.849663 5.487012 5.487998 6.586615 6.587511 7.073118 7.932459 8.415595 9.393947 8.951118 7.012785 6.412516 10.765262 10.413611 5.629077 6.263746 11.828022 11.506432 12.521365 4.961293 2.463935 4.321084 0.000000 6.252690 6.183806 2.094661 9.439044 10.746016 8.335549 11.895433 7.089140 13.189054 4.835638 4.603065 4.052296 2.188987 3.441909 2.660551 1.106606 2.512429 3.188054 3.188513 4.231499 4.231890 4.666812 9.198062 9.722423 11.118267 10.655945 8.795206 8.192064 12.108832 11.730610 6.794988 7.473963 13.508464 13.169226 14.009981 5.537825 4.731298 3.805442 2.423338 0.000000 4.852809 8.206277 2.659464 10.623504 11.971875 9.902408 12.822983 8.641662 14.194440 6.903876 6.198664 6.550400 4.391983 4.916680 5.353257 3.256017 2.159213 1.086706 3.404076 2.149474 3.876366 3.397613 10.060821 10.885568 12.592772 11.887775 10.636134 9.767472 13.014752 12.390245 7.963769 8.993913 14.730012 14.180309 14.838550 6.791427 7.374249 4.621288 5.405830 3.377199 0.000000 4.852869 8.205130 2.659429 11.361730 12.813564 10.401037 13.841516 8.950145 15.248582 6.902703 6.196213 6.550453 4.391155 4.914066 5.353634 3.256103 2.159114 3.403969 1.086619 3.876463 2.149539 3.397617 11.163229 11.346562 13.123680 12.963154 10.778119 10.557679 13.815025 13.718188 8.724643 8.943914 15.512435 15.427455 15.991250 6.769838 7.375130 4.611557 5.407561 3.377895 4.307169 0.000000 2.866730 10.554119 4.562965 13.082661 14.426597 12.334995 15.276800 11.065307 16.642905 9.219749 8.546259 8.731785 6.559622 7.208651 7.427591 5.217817 3.390393 2.146252 3.876845 1.087051 3.406517 2.163536 12.517957 13.336187 15.040839 14.320739 13.038642 12.177949 15.467869 14.824641 10.416296 11.393102 17.186019 16.608457 17.279315 9.149654 9.479276 6.864669 7.255477 5.006259 2.460545 4.963455 0.000000 2.866697 10.553306 4.562941 13.689889 15.133510 12.739456 16.142601 11.308299 17.552046 9.218948 8.544519 8.731936 6.559137 7.206895 7.427976 5.217934 3.390300 3.876680 2.146197 3.406524 1.087071 2.163413 13.421431 13.715679 15.488820 15.226693 13.154982 12.821509 16.148094 15.952943 11.009907 11.353649 17.862282 17.686907 18.280315 9.133631 9.480096 6.858101 7.256912 5.006837 4.963378 2.460607 4.313988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0661481 0.0488080 0.0477355</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.95033 -9.94938 -9.93563 -9.91695 -9.91388 -9.91032 -9.91023 -9.91017 -9.90981 -9.90907 -9.90533 -9.90523 -9.89473 -9.89367 -9.88791 -9.88749 -9.87753 -9.18098 -7.00624 -6.99281 -6.99236 -0.99711 -0.87191 -0.82304 -0.79973 -0.76418 -0.74418 -0.71848 -0.69823 -0.69496 -0.68950 -0.66384 -0.64525 -0.59905 -0.58249 -0.56623 -0.56532 -0.54119 -0.53147 -0.52177 -0.51714 -0.49420 -0.47673 -0.45270 -0.45015 -0.43317 -0.43093 -0.42386 -0.41792 -0.40807 -0.39752 -0.39316 -0.38595 -0.38421 -0.38296 -0.36511 -0.36140 -0.35739 -0.35349 -0.34356 -0.33816 -0.33473 -0.32608 -0.32377 -0.31515 -0.30734 -0.29629 -0.29255 -0.28973 -0.28602 -0.28125 -0.27809 -0.26538 -0.25801 -0.24167 -0.24087 -0.23508 -0.20252 -0.18806</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.08268 -0.04643 -0.04118 -0.02771 0.00815 0.03160 0.06304 0.07578 0.08514 0.08920 0.10209 0.10467 0.10603 0.11012 0.11128 0.11631 0.13323 0.13792 0.14064 0.14472 0.14697 0.14871 0.15265 0.15761 0.16084 0.16814 0.17108 0.17422 0.17910 0.18281 0.19002 0.19487 0.19666 0.20333 0.20956 0.21260 0.21738 0.21881 0.22457 0.23678 0.23878 0.24599 0.25089 0.25960 0.26121 0.26506 0.26982 0.27419 0.27897 0.28487 0.29351 0.30013 0.30676 0.31030 0.31301 0.31619 0.31950 0.32570 0.33179 0.33657 0.34491 0.34848 0.35172 0.35484 0.35656 0.35943 0.36176 0.36610 0.37152 0.38011 0.38318 0.38764 0.38965 0.39756 0.40143 0.41048 0.41311 0.42012 0.42611 0.42886 0.43906 0.44305 0.45327 0.45671 0.46009 0.47488 0.47519 0.49413 0.49901 0.50074 0.50682 0.50859 0.51621 0.52746 0.53311 0.54167 0.54914 0.56645 0.59565 0.61574 0.62456 0.63082 0.64857 0.65123 0.65536 0.66664 0.67021 0.68739 0.69301 0.71162 0.73035 0.73644 0.74593 0.76153 0.79611 0.82306 0.83983 0.84562 0.85959 0.88540 0.89352 0.90249 0.92151 0.92746 0.94020 0.95144 0.96027 0.96967 0.98541 0.98757 0.99272 0.99757 1.01270 1.02667 1.03344 1.04556 1.05816 1.07529 1.08220 1.09107 1.09438 1.11957 1.14538 1.14726 1.16426 1.16557 1.16851 1.18434 1.19481 1.20756 1.21704 1.24329 1.28829 1.30577 1.31957 1.36144 1.38464 1.45944 1.47294 1.49394 1.51898 1.79349 5.87866 5.90987 5.91183 8.85979 22.26629 22.33761 22.48490 22.51134 22.52644 22.55052 22.57203 22.57385 22.59153 22.60029 22.63949 22.64822 22.67887 22.68172 22.68624 22.69408 22.72591 22.79443 22.80132 31.55892 41.56757 217.77571</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="272">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5652 -0.1237 -0.5493</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.7555 -137.3988 -133.9006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5957 -3.7925 -0.8430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7372 3.6195 7.1177 -10.5957 -3.7925 -0.8430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-361.0029 -26.8712 9.9581 -6.7899 -33.2916 30.4326 -22.3804 -14.5359 -12.2693 -22.9607</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28902.7218 -1110.1243 -494.6512 -365.0985 102.7359 -18.3353 10.8565 59.6936 6.6823 -4654.0516 -4501.7401 -241.7596 -157.8006 -4.5576 -6.9362</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="9.211127"
                                 y3="0.503787"
                                 z3="0.45074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.213231"
                                 y3="-0.982074"
                                 z3="-0.459984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.16511"
                                 y3="0.348456"
                                 z3="0.015999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.511972"
                                 y3="0.846209"
                                 z3="0.136218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.986447"
                                 y3="0.403049"
                                 z3="0.002571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.51661"
                                 y3="-0.281944"
                                 z3="-0.220972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.993348"
                                 y3="1.526583"
                                 z3="0.338679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.062014"
                                 y3="0.163537"
                                 z3="-0.064733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-10.463704"
                                 y3="1.073637"
                                 z3="0.209541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.826401"
                                 y3="-0.831439"
                                 z3="-0.401468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.161325"
                                 y3="0.353782"
                                 z3="0.021329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.073101"
                                 y3="-1.966621"
                                 z3="-0.800479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.013444"
                                 y3="-0.737922"
                                 z3="-0.354895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.243585"
                                 y3="0.390428"
                                 z3="0.041522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.328549"
                                 y3="-1.914956"
                                 z3="-0.776166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.479352"
                                 y3="-0.714973"
                                 z3="-0.33688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.579309"
                                 y3="0.319524"
                                 z3="0.109346">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.283377"
                                 y3="1.51734"
                                 z3="-0.198928">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.320878"
                                 y3="-0.814797"
                                 z3="0.55614">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.68841"
                                 y3="1.576221"
                                 z3="-0.112252">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.726314"
                                 y3="-0.760604"
                                 z3="0.662342">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.39164"
                                 y3="0.431407"
                                 z3="0.315439">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.334261"
                                 y3="1.72263"
                                 z3="-0.521648">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.328901"
                                 y3="1.192089"
                                 z3="1.175245">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.170448"
                                 y3="-0.465006"
                                 z3="0.669218">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.170117"
                                 y3="0.045306"
                                 z3="-1.031964">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.693331"
                                 y3="-1.162122"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.679025"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.805935"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.811749"
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                           <atom elementType="H"
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                                 z3="-0.718968">
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                                 id="a32"
                                 x3="-3.839591"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-10.679996"
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                           <atom elementType="H"
                                 id="a34"
                                 x3="-10.686314"
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                                 z3="-0.820848">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 id="a36"
                                 x3="-1.728136"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.609781"
                                 y3="-2.864159"
                                 z3="-1.12156">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="0.777592"
                                 y3="1.290471"
                                 z3="0.363218">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.907016"
                                 y3="-2.794123"
                                 z3="-1.086615">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.977716"
                                 y3="-1.6529"
                                 z3="-0.666342">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.70705"
                                 y3="2.392636"
                                 z3="-0.513567">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.796472"
                                 y3="-1.728684"
                                 z3="0.857175">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.225947"
                                 y3="2.495296"
                                 z3="-0.362764">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.293243"
                                 y3="-1.62625"
                                 z3="1.017452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6623999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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13.873240 4.280495 2.841599 5.306454 2.198331 6.686960 1.106342 9.010099 9.559127 9.998790 11.799339 10.957746 11.338674 13.250203 15.279578 16.052294 16.038402 17.449416 17.435938 18.081928 4.807378 4.465389 2.613264 3.167199 5.197960 5.510503 2.548202 3.108086 7.075582 6.844357 0.000000 19.939404 7.676908 13.882139 4.284025 2.842413 5.303341 2.198392 6.691991 1.106386 9.007565 9.569853 9.986380 11.801652 10.969366 11.329869 13.254407 15.299653 16.000800 16.141147 17.409371 17.539796 18.116219 4.472127 4.814340 3.161717 2.618256 5.485903 5.205092 3.108256 2.547203 6.856516 7.087421 1.785752 0.000000 20.421428 8.503306 14.417841 4.778153 3.537987 6.088693 2.203538 7.327166 1.105418 9.763805 10.128785 10.875872 12.483856 11.512609 12.168704 13.912058 15.824552 16.463642 16.705163 17.863205 18.086284 18.612645 4.929542 4.937427 3.816301 3.819195 6.265423 6.270056 2.528390 2.528966 7.469605 7.484811 1.786868 1.786791 0.000000 10.964410 2.784428 4.983134 4.803683 6.322097 4.118587 7.271013 2.598992 8.737933 2.195985 1.093745 3.459625 3.447443 2.165002 3.922646 4.685837 6.377591 7.037156 7.344801 8.435084 8.693380 9.155240 4.709632 4.677715 6.671726 6.691519 4.635111 4.644915 7.183297 7.207757 2.364742 2.349266 9.025679 9.045732 9.458499 0.000000 11.441470 2.559487 5.866389 6.275374 7.252598 4.768879 8.713666 4.036988 9.781105 2.167350 3.444191 1.093935 3.462653 3.921742 2.185728 4.685694 7.067942 8.219757 7.419474 9.465497 8.780531 9.692848 6.612052 6.633140 7.211460 7.177118 4.687081 4.652898 8.976558 8.950654 4.505160 4.510257 9.792291 9.769722 10.788298 4.351893 0.000000 8.470599 4.665704 2.590019 7.306617 8.816233 6.513889 9.773824 4.987476 11.244438 3.445001 2.180292 3.922742 2.164646 1.094865 3.431414 2.721751 3.931951 4.546380 5.011070 5.936791 6.299498 6.669775 7.179708 7.153413 9.123747 9.141032 6.920409 6.925268 9.654832 9.677324 4.746716 4.735780 11.518718 11.538140 11.956122 2.506515 5.016480 0.000000 9.066307 4.544515 4.023748 8.353965 9.513249 6.951500 10.895741 5.872245 12.080268 3.434112 3.926179 2.165063 2.185110 3.442992 1.097241 2.712417 4.960933 6.207192 5.108674 7.312578 6.407673 7.377001 8.553148 8.565302 9.534573 9.511030 6.965448 6.940273 11.059009 11.041513 6.105179 6.107080 12.137182 12.122290 13.039856 5.019881 2.518014 4.336205 0.000000 6.689887 6.230603 2.122765 9.846006 11.175296 8.615768 12.426808 7.295148 13.743106 4.881034 4.650949 4.065161 2.189189 3.485933 2.664361 1.112034 2.656548 3.947780 2.772596 4.950099 4.075976 4.979051 9.905960 9.904470 11.290543 11.282365 8.753410 8.739555 12.471631 12.468387 7.324336 7.320752 13.874483 13.872444 14.621740 5.611424 4.766498 3.816278 2.401420 0.000000 4.978389 8.609436 2.614707 11.343726 12.858838 10.571765 13.754173 9.059074 15.245144 7.286509 6.235452 7.245384 4.844409 4.923361 6.147811 3.827674 2.168440 1.094210 3.436377 2.180224 3.924680 3.426470 11.061623 11.228785 13.243679 13.099623 11.031225 10.838144 13.653031 13.520022 8.654105 8.893940 15.601725 15.485115 15.907385 6.592628 8.240504 4.174225 6.455317 4.402306 0.000000 4.963697 8.151544 2.771900 11.620274 12.987595 10.469724 14.178319 9.105119 15.528857 6.800858 6.366369 6.103796 4.094145 5.087701 4.760760 2.796859 2.191247 3.448057 1.095816 3.929581 2.167817 3.419702 11.734817 11.506781 13.029705 13.223022 10.513918 10.746378 14.084377 14.267900 9.199775 8.905484 15.599875 15.767549 16.370275 7.185963 6.800351 5.050810 4.476756 2.373756 4.344216 0.000000 2.927258 11.003544 4.608989 13.845537 15.359944 13.042467 16.263332 11.530134 17.755912 9.644360 8.664869 9.432629 7.003496 7.303923 8.197276 5.730328 3.458550 2.181014 3.928153 1.093802 3.449835 2.178773 13.583133 13.703931 15.712331 15.604136 13.450181 13.304510 16.136740 16.038062 11.164923 11.335111 18.092243 18.004110 18.416920 9.068769 10.361931 6.599995 8.272291 5.945348 2.525495 5.023207 0.000000 2.921729 10.629382 4.684426 14.052529 15.447231 12.939597 16.602835 11.546269 17.979190 9.263528 8.740281 8.568339 6.489093 7.397100 7.197734 5.083127 3.460655 3.924449 2.182083 3.449329 1.094008 2.176340 14.117106 13.911532 15.511140 15.687884 13.008296 13.210452 16.482063 16.653325 11.573959 11.323260 18.069216 18.227238 18.797250 9.489474 9.239676 7.168611 6.824582 4.632455 5.018352 2.504006 4.347030 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3133881 0.0452159 0.0440217</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= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 81530 LenC2= 11152 LenP2D= 34557.</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= 272 RedAO= T EigKep= 6.43D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 234 234 234 234 234 MxSgAt= 44 MxSgA2= 44.</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">-1325.54902372511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.67840968371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129385958598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.90847655697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230066873261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.86968911979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038787437185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.95622209723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086532977445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96052116664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004299069411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96061293164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091764993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96074273367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129802029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96091506839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172334725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96091922279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004154400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96091718383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002038962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96092011091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002927080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96092027189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96092027502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96092027515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96092027519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.96092027523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1325.96092028</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">1.321627489772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.337623073904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.074507398086e+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=      243854 IEndB=      243854 NGot=   402653184 MDV=   402500227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500227 LenY=   402425802</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">-1.79606885e+00 -4.86555080e-02 -2.16120068e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047258617 0.004279765 -0.007026938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335928 -0.027063892 -0.020323988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011194550 -0.001579003 0.000936297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001165102 -0.000044118 -0.000361587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004858647 0.000612705 0.002112373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498514 -0.004872682 0.000524656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115551 -0.003913876 -0.001069147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023195141 0.013926879 0.005225542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004322208 0.003872078 0.000235426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007838259 0.001140454 0.005010097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016727614 0.015970108 0.013744532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003334725 -0.015224472 -0.013553278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020935964 0.005998741 0.000358709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013428789 0.008189294 0.012187740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006481489 -0.009389412 -0.006674731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656177 -0.001012894 -0.001526723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012992698 0.000777720 0.004154845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098965 0.011421451 -0.009661592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007818649 -0.008912716 0.009514988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884531 0.008793111 -0.007893113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005628455 -0.007576063 0.007499083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029126063 -0.002417084 0.004338185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003267359 0.007747176 -0.001704649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395246 0.001424707 0.008344559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003933995 -0.006813734 0.001802856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288403 -0.001194202 -0.008037796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826516 -0.005828949 0.002819124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002158598 0.000514955 -0.006507854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415556 0.001487352 0.007978471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004074959 0.006975700 -0.001630296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006320207 0.005654534 -0.000166443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258541 0.003376478 0.009146223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003526827 -0.006025783 0.001930885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001054187 -0.001039740 -0.007149001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006527260 0.004707262 0.000580716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005631979 0.001210637 0.002282608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005275874 -0.002708139 -0.001889504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007442119 0.001990324 0.000625224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589731 -0.002352744 -0.003960844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133131 -0.002140894 -0.002240624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004573152 0.002336786 -0.001580258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003420026 -0.002725019 0.003201321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657964 0.002923345 -0.003362953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913228 -0.002496147 0.001766858</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047258617</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008577889</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">-1325.98714872063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716723296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018512329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716718170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716726048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716727706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716727916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716727925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716727926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1325.98716728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.320177146431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.264765478535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.038987375724e+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=      243854 IEndB=      243854 NGot=   402653184 MDV=   402500227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500227 LenY=   402425802</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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-100.698850 -18.800744 -14.000785 -9.976496 -9.964145 -9.961313 -9.948841 -9.945388 -9.921003 -9.919415 -9.919302 -9.918189 -9.917272 -9.916125 -9.914684 -9.913116 -9.912215 -9.903511 -9.902040 -9.894918 -9.894396 -9.883978 -9.177873 -7.003568 -6.989945 -6.989607 -0.976956 -0.859229 -0.803906 -0.786204 -0.753158 -0.739915 -0.711643 -0.693221 -0.689325 -0.688259 -0.661858 -0.643325 -0.596001 -0.581954 -0.564521 -0.560274 -0.539190 -0.531663 -0.520211 -0.511816 -0.486798 -0.473603 -0.447745 -0.446007 -0.432545 -0.420253 -0.417984 -0.411914 -0.402092 -0.398820 -0.387867 -0.386565 -0.382029 -0.380266 -0.364459 -0.358211 -0.353889 -0.351492 -0.342543 -0.335897 -0.332230 -0.322660 -0.321657 -0.315963 -0.313196 -0.296772 -0.291498 -0.290744 -0.287558 -0.281649 -0.279637 -0.265894 -0.264807 -0.238575 -0.238063 -0.231589 -0.203991 -0.187755 -0.091379 -0.047946 -0.046617 -0.028825 -0.010912 0.009320 0.042612 0.072430 0.079390 0.086221 0.094735 0.097207 0.101105 0.104797 0.106188 0.108806 0.132625 0.134061 0.134840 0.137171 0.142480 0.145794 0.149533 0.153161 0.156277 0.159253 0.165391 0.171515 0.173857 0.174193 0.182222 0.184780 0.186912 0.194733 0.199745 0.204396 0.207677 0.214254 0.219468 0.225668 0.235384 0.243515 0.246071 0.251185 0.256791 0.261756 0.266682 0.273787 0.280455 0.285362 0.294156 0.298672 0.301422 0.303429 0.308232 0.312714 0.321167 0.322452 0.327445 0.330899 0.336911 0.341001 0.344626 0.347532 0.351721 0.355041 0.356406 0.367242 0.373338 0.376920 0.380597 0.382532 0.389272 0.394272 0.401116 0.403990 0.408687 0.410522 0.416455 0.421825 0.425896 0.428118 0.433475 0.441928 0.450693 0.452472 0.461569 0.469141 0.483623 0.489302 0.496753 0.502795 0.513648 0.519813 0.531315 0.535705 0.540930 0.562923 0.584599 0.591967 0.610543 0.614091 0.620648 0.631271 0.636392 0.653575 0.664403 0.676041 0.690121 0.700496 0.719388 0.729468 0.748432 0.776733 0.800119 0.821522 0.824791 0.843524 0.866766 0.885567 0.895208 0.909064 0.921555 0.929678 0.942242 0.952293 0.955445 0.966099 0.972042 0.985271 0.987417 0.988675 0.990694 1.027211 1.037461 1.043313 1.064096 1.070318 1.079573 1.082556 1.095806 1.112739 1.133180 1.140128 1.144991 1.159974 1.160990 1.175409 1.178143 1.191907 1.208141 1.230298 1.259352 1.282464 1.311831 1.353446 1.375580 1.440547 1.458951 1.499731 1.525934 1.793447 5.878838 5.909440 5.913865 8.807438 22.259280 22.324109 22.476755 22.505961 22.514171 22.543471 22.562393 22.566076 22.581870 22.594764 22.617187 22.637642 22.665079 22.670532 22.673612 22.678901 22.719165 22.762808 22.774006 31.562005 41.555544 217.708653</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">137.016904 29.115897 22.045494 15.956882 15.956718 15.958682 15.954432 15.956084 15.954909 15.955025 15.954841 15.953999 15.954903 15.954328 15.954225 15.954681 15.954223 15.956923 15.958324 15.958437 15.958784 15.957706 21.398074 20.479147 20.497472 20.497508 2.532666 1.892498 1.952983 1.596020 2.212868 1.414961 1.537107 1.651600 1.616824 1.605942 1.850732 1.663849 1.645221 1.588587 1.473895 1.536201 1.607371 1.342513 1.255380 1.355566 1.424419 1.390375 0.929152 1.391861 1.605001 1.482917 0.935975 1.432443 1.283354 1.420483 1.179681 1.196819 1.193196 1.050863 1.200002 1.148451 1.380694 1.096696 1.583479 1.730787 1.228692 1.257877 1.541877 1.215547 1.348736 1.262805 1.368246 1.357307 1.658013 1.023445 1.618866 1.893556 2.245724 1.169231 1.146461 1.701936 1.770318 1.675904 1.624888 1.383492 1.385961 1.670066 2.633602 1.754256 2.023649 1.050114 1.102133 1.057702 1.726581 1.261135 1.275911 1.491110 1.425701 1.226954 1.206588 1.263196 1.229297 1.287474 1.128893 1.286158 1.366914 1.266756 1.343627 1.519800 1.325621 1.424352 0.862770 1.418273 1.284897 1.144218 1.275740 1.391607 1.290391 1.309185 0.948315 1.276477 1.176021 1.687939 1.636157 1.352848 1.826992 1.672558 1.335115 1.476227 1.471818 1.240136 1.273244 1.384535 1.150424 1.290732 1.363963 1.392728 1.611432 1.302387 1.397119 1.758225 1.368073 1.378632 1.855266 1.847948 1.528864 1.681226 1.461873 1.665323 1.509633 1.744398 1.810510 1.630276 1.800536 1.967786 1.536072 1.649855 1.893970 1.763356 1.837365 1.449561 2.003485 2.163220 2.196250 2.324933 2.232747 2.357211 1.843893 1.631243 2.274258 1.935212 2.728711 1.602870 2.157885 1.802643 2.419972 2.408574 1.531089 2.340607 1.915268 2.283265 2.139348 2.136266 3.283647 2.543139 2.711003 2.154558 2.788345 2.047903 2.814745 2.427464 2.959373 2.430084 2.134850 2.318219 2.536158 2.652965 2.608606 2.724202 2.756656 2.876139 2.511537 2.831466 2.814457 2.821643 2.868823 2.996948 2.917195 3.001138 2.906559 3.044567 2.870855 2.926066 2.439160 3.083776 3.045881 2.982107 3.064455 3.021156 3.229824 2.483247 2.574371 2.665595 3.149171 2.851202 2.577105 2.742620 2.541415 2.646072 2.591196 2.800357 2.577755 2.884364 2.831400 2.653747 2.703005 2.705928 2.658288 2.761541 2.810072 2.951303 2.920291 2.926135 3.968905 5.344643 16.519556 16.515985 16.580471 34.858182 57.409606 57.408930 57.413190 57.411034 57.408277 57.410695 57.407450 57.407320 57.400242 57.406816 57.392676 57.392458 57.380350 57.381954 57.379794 57.395838 57.399345 57.381982 57.381673 80.067356 105.841915 561.915077</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.320177146431D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9166.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:47:03.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.014668 -0.237426 -0.106124 -0.367473 -0.354093 -0.413163 -0.369072 -0.334128 -0.698224 0.368229 -0.361442 -0.392224 0.487828 -0.398754 -0.373493 -0.421046 0.348002 -0.386053 -0.385801 -0.182744 -0.182781 -0.189557 0.192128 0.192334 0.192911 0.195756 0.218582 0.214977 0.200078 0.202000 0.211487 0.211020 0.212623 0.212620 0.219458 0.260414 0.258798 0.279189 0.241503 0.230125 0.256128 0.256673 0.252597 0.252806</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     </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">-2.03870900e+00 -6.04541505e-02 -3.75577390e-02</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">-5.1819 -0.1537 -0.0955</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.2997 -128.7738 -141.9890</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5316 -3.6332 -0.9291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.2789 12.2471 -0.9682 -10.5316 -3.6332 -0.9291</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-480.2135 -34.0740 4.8872 5.0642 -11.0887 -6.2662 -52.5316 -12.3671 -6.4897 -14.7466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31869.3321 -999.7469 -334.4411 -79.9068 -358.7414 234.2781 -76.6607 -237.5224 -84.8741 -4856.4288 -5012.1315 -229.6495 -165.5512 -84.8221 48.3404</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">-1325.9871673</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.525E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.477E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.3855544,9.1053906,-0.7198363,-7.8299674,-2.701204,-0.690767</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H22Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.038709 -0.0604542 -0.0375577</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="9.21112708"
                        y3="0.50378651"
                        z3="0.45074005">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007984 0.000000425 -0.000000152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006152 0.000009029 0.000007031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011046 -0.000000276 -0.000002725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002455 0.000004527 0.000002952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004116 -0.000001330 -0.000000801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007769 -0.000000415 -0.000001011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003986 -0.000002064 -0.000003449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008168 -0.000006968 0.000000259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002493 -0.000003019 0.000001157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008853 -0.000003926 -0.000003801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002151 -0.000001918 0.000001844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006496 0.000002066 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003720 0.000001609 -0.000000432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007709 -0.000000085 -0.000001019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007870 -0.000000959 0.000005458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006950 0.000000749 0.000003290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005373 0.000009424 0.000000420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000227 -0.000004755 -0.000000590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007228 0.000000238 0.000001055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002419 -0.000004055 0.000004126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002065 0.000000683 -0.000002011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010173 0.000004628 -0.000000475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000233 0.000000812 0.000001253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001387 -0.000002386 -0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001235 -0.000001445 0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001044 -0.000003627 -0.000000712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002386 -0.000001418 -0.000001359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002337 0.000001386 -0.000001262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000176 -0.000002476 0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000957 0.000000869 0.000001710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001185 -0.000002858 -0.000000227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002277 0.000002155 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000675 -0.000000959 0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001481 -0.000003544 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001675 0.000001077 -0.000001195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000876 0.000001290 -0.000002730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003420 -0.000000365 -0.000001131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002549 0.000001469 0.000000825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000190 0.000000310 -0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001704 -0.000001157 -0.000004696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000185 0.000002822 0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001528 0.000001385 0.000000519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000971 0.000002128 -0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000264 0.000000925 0.000001337</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.21323059"
                        y3="-0.98207443"
                        z3="-0.45998386"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.16510994"
                        y3="0.34845577"
                        z3="0.01599853"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.5119723"
                        y3="0.84620936"
                        z3="0.13621771"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-7.98644657"
                        y3="0.40304882"
                        z3="0.00257083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.51661018"
                        y3="-0.28194403"
                        z3="-0.22097176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-8.99334842"
                        y3="1.52658283"
                        z3="0.33867939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.06201436"
                        y3="0.16353692"
                        z3="-0.06473296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-10.46370408"
                        y3="1.07363723"
                        z3="0.20954056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.82640109"
                        y3="-0.83143925"
                        z3="-0.40146782"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1613253"
                        y3="0.35378242"
                        z3="0.02132907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.07310127"
                        y3="-1.96662073"
                        z3="-0.80047888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01344375"
                        y3="-0.73792194"
                        z3="-0.35489471"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.24358521"
                        y3="0.39042759"
                        z3="0.0415224"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3285487"
                        y3="-1.9149559"
                        z3="-0.77616631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47935175"
                        y3="-0.7149728"
                        z3="-0.33687996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5793086"
                        y3="0.31952431"
                        z3="0.10934647"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.28337666"
                        y3="1.51734001"
                        z3="-0.19892812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.32087779"
                        y3="-0.81479685"
                        z3="0.55614021"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.6884096"
                        y3="1.5762206"
                        z3="-0.11225181"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.72631388"
                        y3="-0.7606038"
                        z3="0.66234182"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.39163972"
                        y3="0.4314067"
                        z3="0.31543926"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.33426072"
                        y3="1.7226302"
                        z3="-0.52164797"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.32890135"
                        y3="1.19208874"
                        z3="1.17524485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.1704475"
                        y3="-0.46500606"
                        z3="0.66921806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-8.17011715"
                        y3="0.04530649"
                        z3="-1.03196398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.69333134"
                        y3="-1.16212167"
                        z3="0.42647794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.67902515"
                        y3="-0.61244767"
                        z3="-1.26476387"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.80593464"
                        y3="1.88803721"
                        z3="1.37054906"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.81174882"
                        y3="2.39150135"
                        z3="-0.3316777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.83684299"
                        y3="1.03129792"
                        z3="-0.71896827"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.83959086"
                        y3="0.44142581"
                        z3="0.98639533"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-10.6799965"
                        y3="0.2293466"
                        z3="0.89099785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-10.68631383"
                        y3="0.73772904"
                        z3="-0.82084806"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-11.16294575"
                        y3="1.89369131"
                        z3="0.4555514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.72813605"
                        y3="1.23630309"
                        z3="0.33142864"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.60978116"
                        y3="-2.86415883"
                        z3="-1.12155959"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.77759217"
                        y3="1.2904714"
                        z3="0.36321797"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.90701605"
                        y3="-2.79412293"
                        z3="-1.086615"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.97771597"
                        y3="-1.65290025"
                        z3="-0.66634159"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.70704963"
                        y3="2.39263644"
                        z3="-0.51356749"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.7964719"
                        y3="-1.72868359"
                        z3="0.85717497"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.22594709"
                        y3="2.495296"
                        z3="-0.36276434"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.29324253"
                        y3="-1.6262499"
                        z3="1.01745169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6623999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H22ClNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="9.21113"
                        y3="0.50379"
                        z3="0.45074"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.21323"
                        y3="-0.98207"
                        z3="-0.45998"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.16511"
                        y3="0.34846"
                        z3="0.0160"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.51197"
                        y3="0.84621"
                        z3="0.13622"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-7.98645"
                        y3="0.40305"
                        z3="0.00257"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.51661"
                        y3="-0.28194"
                        z3="-0.22097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-8.99335"
                        y3="1.52658"
                        z3="0.33868"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.06201"
                        y3="0.16354"
                        z3="-0.06473"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-10.4637"
                        y3="1.07364"
                        z3="0.20954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8264"
                        y3="-0.83144"
                        z3="-0.40147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.16133"
                        y3="0.35378"
                        z3="0.02133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0731"
                        y3="-1.96662"
                        z3="-0.80048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01344"
                        y3="-0.73792"
                        z3="-0.3549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.24359"
                        y3="0.39043"
                        z3="0.04152"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.32855"
                        y3="-1.91496"
                        z3="-0.77617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47935"
                        y3="-0.71497"
                        z3="-0.33688"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.57931"
                        y3="0.31952"
                        z3="0.10935"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.28338"
                        y3="1.51734"
                        z3="-0.19893"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.32088"
                        y3="-0.8148"
                        z3="0.55614"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.68841"
                        y3="1.57622"
                        z3="-0.11225"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.72631"
                        y3="-0.7606"
                        z3="0.66234"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.39164"
                        y3="0.43141"
                        z3="0.31544"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.33426"
                        y3="1.72263"
                        z3="-0.52165"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.3289"
                        y3="1.19209"
                        z3="1.17525"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.17045"
                        y3="-0.46501"
                        z3="0.66922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-8.17012"
                        y3="0.04531"
                        z3="-1.03196"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.69333"
                        y3="-1.16212"
                        z3="0.42648"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.67903"
                        y3="-0.61245"
                        z3="-1.26476"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.80593"
                        y3="1.88804"
                        z3="1.37055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.81175"
                        y3="2.3915"
                        z3="-0.33168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.83684"
                        y3="1.0313"
                        z3="-0.71897"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.83959"
                        y3="0.44143"
                        z3="0.9864"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-10.6800"
                        y3="0.22935"
                        z3="0.8910"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-10.68631"
                        y3="0.73773"
                        z3="-0.82085"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-11.16295"
                        y3="1.89369"
                        z3="0.45555"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.72814"
                        y3="1.2363"
                        z3="0.33143"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.60978"
                        y3="-2.86416"
                        z3="-1.12156"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.77759"
                        y3="1.29047"
                        z3="0.36322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.90702"
                        y3="-2.79412"
                        z3="-1.08662"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.97772"
                        y3="-1.6529"
                        z3="-0.66634"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.70705"
                        y3="2.39264"
                        z3="-0.51357"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.79647"
                        y3="-1.72868"
                        z3="0.85718"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.22595"
                        y3="2.4953"
                        z3="-0.36276"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.29324"
                        y3="-1.62625"
                        z3="1.01745"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <formula concise="C 19 H 22 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6623999999998</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/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15456.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=000138437-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">000138437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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">0.000190 0.000037 0.099536 0.026128</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.193084e-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">1579.6137739754</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="9.211127"
                                 y3="0.503787"
                                 z3="0.45074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.213231"
                                 y3="-0.982074"
                                 z3="-0.459984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.16511"
                                 y3="0.348456"
                                 z3="0.015999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.511972"
                                 y3="0.846209"
                                 z3="0.136218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.986447"
                                 y3="0.403049"
                                 z3="0.002571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.51661"
                                 y3="-0.281944"
                                 z3="-0.220972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.993348"
                                 y3="1.526583"
                                 z3="0.338679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.062014"
                                 y3="0.163537"
                                 z3="-0.064733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6623999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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13.535717 14.181304 14.406090 15.568258 15.772369 16.297131 3.117201 2.580346 2.536241 3.093863 4.459041 4.793210 0.000000 18.138349 6.537651 12.154837 2.809952 2.178712 4.244703 1.109252 5.253101 2.181430 7.693328 7.925017 8.893800 10.311559 9.281306 10.113762 11.710643 13.557582 14.122831 14.518943 15.523136 15.885693 16.334336 2.573213 3.142283 3.093977 2.531151 4.788274 4.439405 1.775130 0.000000 13.110912 2.123589 7.073457 2.814590 4.258466 2.189571 5.287104 1.109835 6.691727 2.759071 2.857528 4.078288 5.175710 4.199875 5.102370 6.564280 8.486716 9.147956 9.428564 10.556799 10.802741 11.291975 2.598840 3.134366 4.790211 4.455043 3.093491 2.528523 5.458201 5.172024 0.000000 13.061855 2.123839 7.072210 2.833420 4.262135 2.189382 5.306441 1.109759 6.699408 2.756680 2.848182 4.079838 5.171254 4.191385 5.102210 6.558762 8.465338 9.262350 9.256209 10.645825 10.638996 11.251259 3.184188 2.606880 4.436050 4.794178 2.514205 3.092230 5.186987 5.501133 1.804500 0.000000 19.897887 7.684092 13.873239 4.280495 2.841598 5.306454 2.198331 6.686960 1.106341 9.010099 9.559127 9.998790 11.799339 10.957745 11.338674 13.250202 15.279578 16.052294 16.038402 17.449416 17.435937 18.081928 4.807377 4.465389 2.613263 3.167199 5.197960 5.510503 2.548201 3.108085 7.075582 6.844357 0.000000 19.939404 7.676908 13.882139 4.284025 2.842413 5.303341 2.198392 6.691992 1.106386 9.007565 9.569853 9.986380 11.801652 10.969366 11.329869 13.254408 15.299654 16.000800 16.141147 17.409371 17.539797 18.116219 4.472127 4.814341 3.161716 2.618256 5.485903 5.205092 3.108256 2.547203 6.856516 7.087421 1.785752 0.000000 20.421428 8.503305 14.417841 4.778154 3.537987 6.088693 2.203539 7.327166 1.105418 9.763805 10.128785 10.875872 12.483857 11.512609 12.168705 13.912058 15.824552 16.463642 16.705163 17.863205 18.086284 18.612645 4.929541 4.937428 3.816300 3.819195 6.265423 6.270056 2.528390 2.528967 7.469605 7.484811 1.786868 1.786791 0.000000 10.964410 2.784428 4.983134 4.803683 6.322097 4.118587 7.271012 2.598992 8.737933 2.195985 1.093746 3.459626 3.447443 2.165002 3.922646 4.685837 6.377591 7.037157 7.344801 8.435084 8.693381 9.155240 4.709633 4.677715 6.671727 6.691520 4.635110 4.644915 7.183298 7.207757 2.364742 2.349266 9.025679 9.045732 9.458499 0.000000 11.441470 2.559488 5.866389 6.275374 7.252599 4.768879 8.713666 4.036988 9.781105 2.167350 3.444191 1.093935 3.462653 3.921742 2.185728 4.685694 7.067942 8.219757 7.419474 9.465498 8.780531 9.692848 6.612053 6.633141 7.211461 7.177118 4.687081 4.652898 8.976559 8.950655 4.505160 4.510257 9.792291 9.769722 10.788298 4.351893 0.000000 8.470599 4.665704 2.590018 7.306616 8.816233 6.513889 9.773823 4.987475 11.244437 3.445000 2.180292 3.922742 2.164646 1.094865 3.431413 2.721751 3.931951 4.546381 5.011070 5.936792 6.299498 6.669775 7.179708 7.153412 9.123747 9.141032 6.920409 6.925267 9.654833 9.677324 4.746715 4.735779 11.518718 11.538140 11.956122 2.506515 5.016479 0.000000 9.066307 4.544516 4.023748 8.353964 9.513250 6.951500 10.895741 5.872244 12.080267 3.434112 3.926179 2.165063 2.185110 3.442993 1.097241 2.712417 4.960933 6.207192 5.108674 7.312579 6.407673 7.377001 8.553148 8.565302 9.534573 9.511030 6.965447 6.940272 11.059010 11.041513 6.105179 6.107080 12.137181 12.122290 13.039857 5.019881 2.518014 4.336205 0.000000 6.689887 6.230603 2.122765 9.846006 11.175296 8.615767 12.426808 7.295147 13.743105 4.881034 4.650949 4.065161 2.189189 3.485934 2.664361 1.112034 2.656548 3.947780 2.772596 4.950100 4.075976 4.979052 9.905961 9.904470 11.290544 11.282365 8.753409 8.739555 12.471631 12.468387 7.324336 7.320752 13.874482 13.872444 14.621740 5.611424 4.766498 3.816277 2.401420 0.000000 4.978388 8.609436 2.614707 11.343726 12.858838 10.571765 13.754173 9.059074 15.245144 7.286509 6.235452 7.245384 4.844409 4.923361 6.147811 3.827674 2.168440 1.094209 3.436377 2.180224 3.924680 3.426470 11.061624 11.228785 13.243680 13.099623 11.031225 10.838145 13.653032 13.520023 8.654105 8.893941 15.601724 15.485115 15.907385 6.592628 8.240504 4.174226 6.455317 4.402306 0.000000 4.963698 8.151544 2.771900 11.620274 12.987596 10.469724 14.178319 9.105119 15.528857 6.800859 6.366369 6.103795 4.094145 5.087701 4.760760 2.796859 2.191247 3.448058 1.095816 3.929582 2.167817 3.419703 11.734817 11.506781 13.029705 13.223022 10.513917 10.746378 14.084378 14.267900 9.199775 8.905485 15.599875 15.767549 16.370276 7.185963 6.800351 5.050811 4.476756 2.373757 4.344216 0.000000 2.927258 11.003544 4.608989 13.845537 15.359945 13.042466 16.263332 11.530134 17.755912 9.644359 8.664868 9.432629 7.003496 7.303923 8.197275 5.730328 3.458549 2.181013 3.928153 1.093801 3.449835 2.178773 13.583133 13.703931 15.712331 15.604136 13.450180 13.304510 16.136740 16.038062 11.164922 11.335111 18.092243 18.004110 18.416920 9.068769 10.361931 6.599995 8.272291 5.945347 2.525495 5.023207 0.000000 2.921729 10.629383 4.684427 14.052530 15.447232 12.939598 16.602835 11.546269 17.979190 9.263529 8.740281 8.568339 6.489094 7.397101 7.197734 5.083128 3.460655 3.924449 2.182084 3.449330 1.094009 2.176340 14.117106 13.911533 15.511141 15.687884 13.008296 13.210452 16.482064 16.653325 11.573959 11.323261 18.069216 18.227238 18.797251 9.489474 9.239677 7.168612 6.824582 4.632456 5.018352 2.504006 4.347030 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H22ClNO</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="-9.002882"
                                 y3="-0.601155"
                                 z3="0.186906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.413808"
                                 y3="1.162263"
                                 z3="-0.156659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.953157"
                                 y3="-0.29979"
                                 z3="-0.091403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.726431"
                                 y3="-0.718807"
                                 z3="0.10387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="8.196854"
                                 y3="-0.243316"
                                 z3="0.09421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.722095"
                                 y3="0.449649"
                                 z3="-0.026825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="9.213011"
                                 y3="-1.402708"
                                 z3="0.205486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.271207"
                                 y3="-0.032675"
                                 z3="0.004804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="10.679111"
                                 y3="-0.918639"
                                 z3="0.202214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.028339"
                                 y3="0.989385"
                                 z3="-0.157278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.372294"
                                 y3="-0.2646"
                                 z3="-0.005756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.266603"
                                 y3="2.175836"
                                 z3="-0.32281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.810387"
                                 y3="0.860912"
                                 z3="-0.184952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.032144"
                                 y3="-0.318156"
                                 z3="-0.020207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.134442"
                                 y3="2.106763"
                                 z3="-0.336331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.275956"
                                 y3="0.820619"
                                 z3="-0.199802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.368957"
                                 y3="-0.304726"
                                 z3="-0.020736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.051821"
                                 y3="-1.41753"
                                 z3="-0.587191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.132833"
                                 y3="0.702982"
                                 z3="0.640516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.457176"
                                 y3="-1.506815"
                                 z3="-0.541336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.538974"
                                 y3="0.614166"
                                 z3="0.706436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.182548"
                                 y3="-0.484462"
                                 z3="0.104172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.571254"
                                 y3="-1.438801"
                                 z3="-0.726799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.530967"
                                 y3="-1.277362"
                                 z3="1.043303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.358288"
                                 y3="0.466713"
                                 z3="0.931822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="8.392685"
                                 y3="0.325896"
                                 z3="-0.838327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.876403"
                                 y3="1.175498"
                                 z3="0.794434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.897191"
                                 y3="0.993977"
                                 z3="-0.974538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="9.013531"
                                 y3="-1.975022"
                                 z3="1.134568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="9.053998"
                                 y3="-2.108865"
                                 z3="-0.635047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.068405"
                                 y3="-0.745424"
                                 z3="-0.821389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.035294"
                                 y3="-0.52769"
                                 z3="0.96962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="10.872903"
                                 y3="-0.234649"
                                 z3="1.049914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="10.914097"
                                 y3="-0.371271"
                                 z3="-0.730127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="11.385106"
                                 y3="-1.765353"
                                 z3="0.283434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.945669"
                                 y3="-1.187138"
                                 z3="0.122479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.796452"
                                 y3="3.125955"
                                 z3="-0.437818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.559297"
                                 y3="-1.270827"
                                 z3="0.094926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.719421"
                                 y3="3.025984"
                                 z3="-0.465831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.781321"
                                 y3="1.802052"
                                 z3="-0.334022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.458776"
                                 y3="-2.201427"
                                 z3="-1.067918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.625683"
                                 y3="1.538029"
                                 z3="1.136809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.978214"
                                 y3="-2.357694"
                                 z3="-0.989583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.123158"
                                 y3="1.380201"
                                 z3="1.224869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6623999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,14,15,20,21,18,19,11,12,8,16,13,22,17,10,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ClON2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s2;s10;s10;;s11s13;s12s13;s3s13;s3;s17;s17;s18;s19;s1s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3133879 0.0452159 0.0440217</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= 16290 NPrTT= 81530 LenC2= 11152 LenP2D= 34557.</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= 272 RedAO= T EigKep= 6.43D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 234 234 234 234 234 MxSgAt= 44 MxSgA2= 44.</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">-1325.60938536039</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.71900116458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109615804183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.93460506006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215603895480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.91546548835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019139571702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98222418757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066758699220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98685021989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004626032316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98693221095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081991063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98706229450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130083548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98706902563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006731127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98715736690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088341272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716026268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002895779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98715920300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001059678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716059876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001395759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716061420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716061530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716061540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.98716061544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1325.98716062</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">1.320177225739e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.264765656506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.038987496176e+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=      244306 IEndB=      244306 NGot=   402653184 MDV=   402499775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499775 LenY=   402425350</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652468 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= 570000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.34D+03 3.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.75D+02 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.18D+00 1.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">131 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 9.79D-04 3.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.03D-07 3.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.95D-11 3.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.54D-15 8.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 619 with 135 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 278.30 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">510.933 28.675 198.978 -6.419 10.447 124.998</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">799.656 78.731 408.400 -15.868 29.155 211.552</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">PT3773.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T16:02:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-100.69886 -18.80074 -14.00078 -9.97649 -9.96414 -9.96131 -9.94884 -9.94538 -9.92100 -9.91941 -9.91930 -9.91819 -9.91727 -9.91612 -9.91468 -9.91311 -9.91221 -9.90351 -9.90204 -9.89492 -9.89440 -9.88398 -9.17788 -7.00357 -6.98995 -6.98961 -0.97695 -0.85923 -0.80391 -0.78620 -0.75316 -0.73992 -0.71164 -0.69322 -0.68932 -0.68826 -0.66186 -0.64332 -0.59600 -0.58195 -0.56452 -0.56027 -0.53919 -0.53166 -0.52021 -0.51181 -0.48680 -0.47360 -0.44775 -0.44601 -0.43254 -0.42025 -0.41799 -0.41191 -0.40209 -0.39882 -0.38787 -0.38656 -0.38203 -0.38027 -0.36446 -0.35821 -0.35389 -0.35149 -0.34254 -0.33590 -0.33223 -0.32266 -0.32165 -0.31596 -0.31320 -0.29677 -0.29150 -0.29074 -0.28756 -0.28165 -0.27964 -0.26589 -0.26480 -0.23857 -0.23806 -0.23159 -0.20399 -0.18775</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.09138 -0.04795 -0.04661 -0.02882 -0.01091 0.00932 0.04262 0.07243 0.07939 0.08623 0.09473 0.09721 0.10111 0.10480 0.10619 0.10881 0.13263 0.13406 0.13484 0.13717 0.14248 0.14580 0.14954 0.15317 0.15628 0.15926 0.16539 0.17152 0.17385 0.17419 0.18223 0.18477 0.18692 0.19474 0.19975 0.20439 0.20768 0.21426 0.21947 0.22567 0.23539 0.24352 0.24607 0.25119 0.25681 0.26176 0.26669 0.27379 0.28047 0.28537 0.29415 0.29868 0.30143 0.30343 0.30825 0.31274 0.32118 0.32246 0.32745 0.33090 0.33692 0.34100 0.34464 0.34754 0.35175 0.35506 0.35640 0.36726 0.37335 0.37694 0.38062 0.38255 0.38928 0.39428 0.40113 0.40401 0.40871 0.41053 0.41648 0.42183 0.42590 0.42813 0.43349 0.44195 0.45071 0.45249 0.46157 0.46913 0.48363 0.48932 0.49677 0.50280 0.51365 0.51982 0.53133 0.53571 0.54092 0.56292 0.58460 0.59198 0.61055 0.61411 0.62065 0.63129 0.63642 0.65361 0.66443 0.67606 0.69010 0.70050 0.71940 0.72949 0.74844 0.77674 0.80012 0.82152 0.82478 0.84353 0.86677 0.88556 0.89521 0.90907 0.92156 0.92968 0.94224 0.95229 0.95544 0.96611 0.97202 0.98527 0.98741 0.98867 0.99069 1.02723 1.03753 1.04334 1.06411 1.07032 1.07957 1.08256 1.09581 1.11273 1.13318 1.14012 1.14499 1.15996 1.16099 1.17541 1.17814 1.19190 1.20815 1.23029 1.25934 1.28246 1.31183 1.35344 1.37558 1.44056 1.45896 1.49974 1.52592 1.79346 5.87882 5.90945 5.91386 8.80743 22.25928 22.32411 22.47675 22.50596 22.51417 22.54347 22.56240 22.56608 22.58188 22.59476 22.61719 22.63764 22.66508 22.67053 22.67361 22.67890 22.71917 22.76281 22.77401 31.56200 41.55555 217.70865</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.064487 -0.256009 -0.082946 -0.361285 -0.347555 -0.403510 -0.355232 -0.317801 -0.693479 0.354796 -0.335684 -0.386091 0.447998 -0.385853 -0.355487 -0.391005 0.262632 -0.360477 -0.333540 -0.191294 -0.203387 -0.115901 0.189156 0.188527 0.190999 0.190812 0.215517 0.215967 0.195107 0.195332 0.210993 0.210814 0.210677 0.210703 0.217387 0.251206 0.253986 0.273667 0.229821 0.215561 0.256599 0.245426 0.254805 0.252538</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.064487 -0.256009 -0.082946 0.016399 0.034256 0.027974 0.035207 0.104005 -0.054713 0.354796 -0.084478 -0.132105 0.447998 -0.112186 -0.125666 -0.175444 0.262632 -0.103879 -0.088114 0.063511 0.049150 -0.115901</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">2.03816869e+00 8.65356111e-02 1.43570206e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.10933088e+02 2.86751867e+01 1.98977532e+02 -6.41887598e+00 1.04471854e+01 1.24997855e+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">-3.5853 -1.2713 -0.0012 0.0008 0.0012 2.5020 12.0792 21.9817 31.1127</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">11.9419 21.8081 31.1087 39.5501 46.0135 52.6545 65.6295 91.8165 109.2166 113.7061 133.9873 150.7702 153.6334 156.9419 205.2002 215.2298 228.7426 248.7604 261.2867 300.0082 329.9636 380.8163 383.5110 403.4978 413.1658 419.8277 441.3853 470.4606 501.3872 515.2418 536.3797 568.8796 622.7603 630.4443 658.9726 707.0857 725.9842 736.2080 751.1200 774.6668 805.0620 810.9618 818.7076 826.3007 828.3404 840.4674 864.7483 889.5878 891.6932 938.7279 953.4268 959.9892 962.0817 979.2285 987.1388 988.7619 992.9706 999.3946 1012.6830 1048.3035 1068.8753 1072.3945 1085.9309 1102.8763 1113.8864 1126.9476 1146.5334 1159.9115 1171.0595 1189.1560 1195.7769 1228.3275 1238.1439 1246.3540 1256.0393 1280.1187 1285.4226 1288.6306 1293.2882 1295.6558 1305.0928 1341.2952 1343.0453 1356.7329 1361.2348 1379.7506 1390.1039 1393.8936 1401.3323 1431.1506 1464.5695 1466.4716 1468.0777 1471.5054 1476.7927 1478.0259 1485.0851 1490.1743 1503.9803 1564.8039 1566.8155 1581.0499 1608.9983 1624.4372 2939.9785 2950.7454 2954.7204 2958.7712 2968.8321 2973.3710 2990.9147 2994.5752 3006.6256 3010.7126 3032.4230 3062.9453 3069.9152 3073.0542 3123.2084 3137.2333 3148.3604 3155.0877 3166.8142 3167.7908 3169.8906 3176.0419</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.1596 5.8735 4.1708 3.1413 2.8101 3.2315 3.9329 5.3457 4.1811 1.8555 2.7977 3.1091 2.7829 5.9474 5.8027 4.0674 1.1434 6.1987 3.9144 5.0486 4.4447 5.9742 5.2921 3.3954 2.9743 3.0299 4.4958 4.3931 3.4394 3.2795 2.5926 6.3022 7.1371 7.0270 7.5670 3.4597 1.0674 3.5993 1.1005 5.3063 1.1605 1.3998 4.9554 1.2631 1.5963 1.6458 3.9599 1.8703 1.1927 1.3499 1.3621 1.3724 7.3910 1.3821 1.5107 1.2979 2.8351 2.6320 3.7769 3.0866 2.7495 2.6610 2.0810 1.3175 1.3779 2.7197 1.4289 1.6883 1.1646 1.8560 1.5407 2.8467 1.2924 1.3005 2.0785 1.0788 1.2612 1.1332 1.0958 1.3157 1.4363 1.5481 2.5011 1.6425 4.1978 1.4885 1.2166 2.4479 3.6341 4.2161 1.0759 1.0749 2.2500 1.1080 1.0635 1.0767 1.1082 1.1175 2.4039 7.8495 7.4172 6.3314 6.2325 6.6558 1.0858 1.0558 1.0583 1.0588 1.0593 1.0362 1.0977 1.0594 1.1014 1.1064 1.1047 1.1051 1.1008 1.0993 1.0896 1.0888 1.0876 1.0884 1.0953 1.0958 1.0960 1.0977</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0003 0.0016 0.0024 0.0029 0.0035 0.0053 0.0100 0.0266 0.0294 0.0141 0.0296 0.0416 0.0387 0.0863 0.1440 0.1110 0.0352 0.2260 0.1575 0.2677 0.2851 0.5105 0.4586 0.3257 0.2991 0.3146 0.5161 0.5729 0.5094 0.5130 0.4395 1.2017 1.6309 1.6456 1.9360 1.0191 0.3315 1.1494 0.3658 1.8762 0.4432 0.5424 1.9570 0.5081 0.6453 0.6850 1.7447 0.8720 0.5587 0.7009 0.7295 0.7452 4.0307 0.7808 0.8673 0.7476 1.6470 1.5488 2.2821 1.9985 1.8508 1.8030 1.4459 0.9442 1.0073 2.0350 1.1067 1.3383 0.9410 1.5463 1.2980 2.5306 1.1673 1.1903 1.9320 1.0415 1.2278 1.1087 1.0799 1.3014 1.4413 1.6410 2.6580 1.7813 4.5828 1.6696 1.3851 2.8022 4.2046 5.0878 1.3597 1.3620 2.8572 1.4136 1.3666 1.3858 1.4400 1.4621 3.2036 11.3243 10.7282 9.3249 9.5066 10.3480 5.5296 5.4161 5.4436 5.4614 5.5011 5.3974 5.7856 5.5973 5.8661 5.9088 5.9851 6.1085 6.1125 6.1166 6.2619 6.3137 6.3516 6.3836 6.4719 6.4790 6.4884 6.5237</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0024 0.1694 0.1984 0.1508 0.1445 0.0212 0.3456 0.4287 0.3101 1.2171 0.5043 0.3857 1.8240 5.0470 2.5324 2.6964 0.0020 1.7966 1.1466 1.5034 14.1007 8.8811 5.9153 1.1494 1.8015 0.9958 13.9504 4.1070 11.6279 5.3402 38.2860 16.4867 0.3771 4.1364 54.7108 2.0062 12.1597 4.3527 0.4815 2.0630 6.0018 16.2718 4.6737 1.7101 28.0457 87.4039 26.1101 7.3933 1.7729 0.5126 6.9571 3.9552 117.6074 1.2110 6.2510 3.9679 51.4501 3.7490 4.1138 23.9794 66.9515 13.7885 7.2790 13.2512 11.6441 14.5193 1.2928 196.2452 116.8801 1.7533 0.0021 352.8934 16.1099 0.0435 101.8617 0.0232 1.2474 0.0304 1.0751 2.0005 28.1825 1.4306 25.5232 0.0957 24.2852 17.0238 11.3457 49.5991 1.8217 0.5758 0.0741 0.2341 74.8676 42.6444 15.6198 18.3808 45.7064 48.9519 150.6071 52.3584 31.4077 160.3018 291.5728 66.1924 58.7825 16.6338 11.2155 11.1732 91.2767 41.7623 1.5455 38.7257 4.6464 17.1513 36.2696 55.9781 112.3117 53.3323 12.4961 7.5119 6.8384 3.6492 11.4894 7.1836 12.7649 4.1355</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a13 a16" order="S"/>
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                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
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                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6623999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22ClNO/c1-2-3-4-5-14-22-19-12-6-16(7-13-19)15-21-18-10-8-17(20)9-11-18/h6-13,15H,2-5,14H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
