<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000045862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.8649"
                        y3="2.7987"
                        z3="-0.6270"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.4446"
                        y3="-1.0571"
                        z3="0.4211"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.4019"
                        y3="0.4918"
                        z3="0.2195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.3706"
                        y3="-0.2729"
                        z3="-0.4903"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5702"
                        y3="-1.7494"
                        z3="-0.1119"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4253"
                        y3="-2.6004"
                        z3="-0.6426"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0466"
                        y3="0.2203"
                        z3="-0.2385"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8818"
                        y3="-2.1771"
                        z3="0.0181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1066"
                        y3="-0.6862"
                        z3="-0.0275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3414"
                        y3="1.5949"
                        z3="-0.2974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4078"
                        y3="-0.2011"
                        z3="0.1858"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1804"
                        y3="0.4200"
                        z3="1.6608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7289"
                        y3="-0.0105"
                        z3="-0.1252"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6408"
                        y3="2.0631"
                        z3="-0.0969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6726"
                        y3="1.1659"
                        z3="0.1521"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.5278"
                        y3="-0.1726"
                        z3="-1.5742"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4873"
                        y3="-2.1557"
                        z3="-0.5539"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.6159"
                        y3="-1.9377"
                        z3="0.9648"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3534"
                        y3="-2.4882"
                        z3="-1.7319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6141"
                        y3="-3.6610"
                        z3="-0.4405"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6872"
                        y3="-2.7063"
                        z3="-0.5048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8843"
                        y3="-2.4988"
                        z3="1.0669"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1641"
                        y3="0.6807"
                        z3="1.9715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4502"
                        y3="-0.5353"
                        z3="2.1219"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8225"
                        y3="1.1695"
                        z3="2.1413"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4792"
                        y3="0.7147"
                        z3="0.2129"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9925"
                        y3="-0.9654"
                        z3="0.3425"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.8602"
                        y3="-0.0928"
                        z3="-1.2103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8658"
                        y3="3.1262"
                        z3="-0.1340"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6818"
                        y3="1.5357"
                        z3="0.3111"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1155"
                        y3="-1.9154"
                        z3="0.7310"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.58749999999992</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/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/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-13458.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=000045862.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000045862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">3 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">10 11 31 4 12 13 5 7 16 6 17 18 8 19 20 9 10 9 21 22 11 14 15 23 24 25 26 27 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7358 1.3649 0.9701 1.467 1.46 1.4602 1.5372 1.5215 1.0998 1.5221 1.0961 1.094 1.5245 1.0974 1.0961 1.4106 1.4071 1.5084 1.0964 1.097 1.405 1.3957 1.3928 1.0942 1.0945 1.0977 1.0969 1.0955 1.0961 1.3898 1.0873 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 4 4 12 3 3 3 5 5 7 4 4 4 6 6 17 5 5 5 8 8 19 4 4 9 6 6 6 9 9 21 7 7 8 1 1 7 2 2 9 3 3 3 23 23 24 3 3 3 26 26 27 10 10 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 12 13 13 5 7 16 7 16 16 6 17 18 17 18 18 8 19 20 19 20 20 9 10 10 9 21 22 21 22 22 8 11 11 7 14 14 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.6253 110.2035 110.2029 110.7328 106.8752 113.9378 109.1969 113.0504 108.1574 105.4658 110.7032 111.4321 114.3941 106.3501 106.1617 107.3441 109.7901 109.768 110.3138 110.219 109.6607 107.052 121.0883 120.323 118.4643 112.8985 106.8043 109.5637 110.6806 108.566 108.2241 121.8492 119.7863 118.3392 122.6737 116.2096 121.1159 120.8725 118.3768 120.7489 114.1733 114.9236 108.0478 108.4975 104.852 105.5062 108.7503 114.693 111.6165 106.2668 105.8334 109.1703 120.0248 121.0491 118.9259 119.7871 120.4704 119.7406</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">31 31 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 3 7 7 7 16 16 16 3 3 5 5 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 10 10 4 4 9 9 6 6 21 21 22 22 7 7 8 8 1 1 7 7 2 2 9 9 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">11 11 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">9 15 5 7 16 5 7 16 23 24 25 23 24 25 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 8 11 8 11 1 14 1 14 7 11 7 11 7 11 2 15 2 15 15 29 15 29 14 30 14 30 11 30 11 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-20.5975 159.8807 65.6138 -60.0007 -177.614 -56.8908 177.4947 59.8814 51.5185 -74.7838 167.7345 173.7108 47.4085 -70.0732 -166.361 74.8448 -49.9731 71.4463 -47.3479 -172.1658 -171.9451 69.9135 -52.0692 -45.7973 -163.9387 74.0786 70.5965 -47.5449 -169.5276 137.9645 -46.1524 15.6843 -168.4327 -102.2931 73.59 63.6239 -57.683 -175.4132 -175.1806 63.5125 -54.2177 -61.0716 177.6215 59.8913 -49.6063 -171.4788 71.5192 71.4294 -50.4431 -167.4451 -170.9621 67.1654 -49.8365 -2.6585 179.1998 -178.6162 3.2421 1.0239 -178.6448 177.0136 -2.655 19.8553 -161.9771 139.518 -42.3144 -101.835 76.3326 178.565 -1.9246 0.3584 179.8689 -179.0055 0.8538 0.6837 -179.4571 179.4326 -0.0678 -0.0899 -179.5902 0.7175 -179.7785 -179.1447 0.3593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 39702 LenC2= 7505 LenP2D= 25149.</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= 190 RedAO= T EigKep= 3.41D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 183</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="87">0.00108 0.00506 0.00694 0.00818 0.00867 0.00942 0.01331 0.01483 0.01592 0.01752 0.02083 0.02109 0.02178 0.02179 0.02202 0.02504 0.02917 0.03068 0.04162 0.04633 0.04932 0.05320 0.05588 0.06161 0.06789 0.06956 0.06966 0.07546 0.07577 0.07764 0.07835 0.08253 0.09003 0.10000 0.11835 0.15604 0.15899 0.15957 0.15997 0.16006 0.16009 0.16062 0.16141 0.16211 0.17018 0.19412 0.19680 0.20061 0.21413 0.22384 0.23344 0.23664 0.24734 0.24909 0.27405 0.28010 0.28130 0.29340 0.30390 0.31301 0.32774 0.33577 0.33951 0.33992 0.34012 0.34043 0.34097 0.34104 0.34134 0.34137 0.34264 0.34320 0.34335 0.34607 0.35118 0.35297 0.36629 0.37075 0.39938 0.41009 0.43168 0.44841 0.46576 0.46879 0.48275 0.50930 0.53232</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.83214913D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101264 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000251 0.00000249</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">3.46075 2.66311 1.86938 2.81610 2.77438 2.77368 2.95709 2.90386 2.09648 2.90764 2.08898 2.09436 2.91828 2.09304 2.09143 2.69547 2.67680 2.88314 2.09981 2.09874 2.68915 2.65939 2.66357 2.08643 2.11787 2.08965 2.09008 2.11618 2.08920 2.66037 2.06622 2.06601 1.93807 2.03595 2.00044 1.99384 1.97449 1.90791 1.83243 1.98941 1.89022 1.85891 1.97723 1.90621 1.89910 1.93049 1.88540 1.86149 1.90374 1.92905 1.92418 1.90741 1.92413 1.87525 2.12928 2.10092 2.05284 1.93021 1.89669 1.90241 1.92569 1.94271 1.86438 2.10011 2.08419 2.09696 2.10741 2.03250 2.14267 2.13897 2.02219 2.12200 1.91819 2.00219 1.90315 1.88564 1.87934 1.87119 1.90865 1.99842 1.91316 1.87335 1.88061 1.88592 2.08166 2.09718 2.10434 2.08036 2.08239 2.12025 -0.02958 3.11953 1.11921 -1.11792 -3.10630 -1.27758 2.76848 0.78010 0.83336 -1.29513 2.88964 -3.05029 1.10441 -0.99401 -2.92601 1.25447 -0.86788 0.94225 -1.16045 3.00039 -2.61895 1.50406 -0.52166 -0.42485 -2.58504 1.67243 1.64059 -0.51959 -2.54531 2.05092 -1.07187 -0.17786 2.98253 -2.26112 0.89928 1.02709 -1.07038 -3.14101 -3.10926 1.07646 -0.99418 -1.07798 3.10774 1.03711 -1.02653 3.14040 1.11464 1.08421 -1.03205 -3.05781 3.14154 1.02528 -1.00048 0.16283 -3.04535 -2.99707 0.07794 -0.12050 3.05971 3.03909 -0.06388 0.45059 -2.62393 2.54958 -0.52494 -1.66691 1.54175 3.10913 -0.04040 -0.09892 3.03473 -3.09569 0.04257 0.00883 -3.13610 3.11831 -0.00282 -0.01584 -3.13697 0.03172 -3.13079 -3.10651 0.01416</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">-0.00001 -0.00001 -0.00001 0.00008 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00005 0.00003 -0.00001 0.00020 0.00008 0.00011 0.00000 -0.00005 -0.00007 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00004 0.00003 0.00000 -0.00007 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00016 -0.00021 -0.00029 0.00016 -0.00018 -0.00010 0.00004 -0.00007 0.00015 -0.00010 0.00009 0.00013 -0.00007 -0.00003 -0.00001 0.00016 0.00001 -0.00003 -0.00009 -0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00007 -0.00004 0.00003 -0.00006 0.00012 0.00003 -0.00006 -0.00003 0.00009 -0.00013 0.00005 0.00008 -0.00006 0.00002 0.00004 0.00006 0.00000 -0.00011 0.00006 -0.00001 -0.00001 0.00004 -0.00006 -0.00002 0.00003 -0.00004 0.00004 -0.00008 0.00005 0.00003 0.00001 -0.00004 0.00003 0.00003 0.00009 -0.00043 -0.00046 -0.00050 0.00050 0.00047 0.00043 0.00093 0.00079 0.00088 0.00003 -0.00010 -0.00001 0.00005 0.00002 0.00002 0.00091 0.00087 0.00087 0.00060 0.00069 0.00058 0.00052 0.00061 0.00050 0.00068 0.00077 0.00067 -0.00065 -0.00027 -0.00074 -0.00037 -0.00078 -0.00040 -0.00010 -0.00010 -0.00002 -0.00011 -0.00011 -0.00003 -0.00018 -0.00018 -0.00010 -0.00009 0.00005 0.00003 -0.00004 0.00011 0.00008 -0.00016 -0.00001 -0.00004 0.00063 0.00050 0.00027 0.00014 -0.00033 -0.00040 0.00003 -0.00004 -0.00026 -0.00013 -0.00040 -0.00026 -0.00032 -0.00019 -0.00007 -0.00014 -0.00021 -0.00028 -0.00012 -0.00013 -0.00005 -0.00006 -0.00003 -0.00002 0.00004 0.00005 0.00006 0.00005 0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">-0.00004 -0.00003 -0.00001 0.00024 0.00011 0.00017 -0.00008 -0.00004 0.00003 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00010 0.00006 -0.00002 -0.00001 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00005 0.00001 0.00000 -0.00003 -0.00005 -0.00019 -0.00004 0.00000 -0.00026 0.00001 0.00006 0.00015 0.00005 -0.00005 0.00001 0.00010 -0.00014 0.00006 0.00002 -0.00005 -0.00006 0.00001 0.00006 0.00003 0.00001 -0.00007 0.00005 0.00002 -0.00002 -0.00007 0.00000 -0.00006 0.00007 0.00008 0.00002 0.00003 -0.00006 0.00011 -0.00002 -0.00008 -0.00002 0.00003 -0.00001 -0.00010 -0.00002 0.00006 0.00002 0.00000 0.00004 -0.00016 0.00001 -0.00006 0.00005 0.00004 0.00012 0.00008 0.00000 -0.00007 -0.00003 0.00006 -0.00003 -0.00080 -0.00085 0.00037 0.00050 0.00055 0.00073 0.00086 0.00091 0.00041 0.00047 0.00039 -0.00001 0.00005 -0.00003 -0.00022 -0.00018 -0.00030 0.00013 0.00017 0.00005 0.00028 0.00048 0.00040 -0.00002 0.00018 0.00009 0.00018 0.00038 0.00030 -0.00029 -0.00011 -0.00012 0.00006 -0.00037 -0.00019 0.00010 0.00009 0.00011 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00010 0.00004 -0.00010 0.00003 -0.00002 -0.00004 0.00010 0.00004 0.00019 0.00009 0.00002 -0.00008 0.00000 -0.00007 0.00017 0.00010 -0.00010 0.00000 -0.00024 -0.00014 -0.00014 -0.00004 -0.00004 0.00002 -0.00013 -0.00008 -0.00012 -0.00010 -0.00005 -0.00003 0.00009 0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">0.00001 0.00001 -0.00002 0.00043 0.00019 0.00027 -0.00008 -0.00009 -0.00004 0.00006 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00006 -0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00021 -0.00039 -0.00033 0.00016 -0.00043 -0.00010 0.00009 0.00008 0.00020 -0.00017 0.00011 0.00023 -0.00020 0.00004 0.00001 0.00010 -0.00005 -0.00001 -0.00002 0.00002 -0.00004 -0.00005 0.00005 -0.00001 -0.00010 -0.00011 0.00003 -0.00012 0.00019 0.00010 -0.00005 0.00000 0.00004 -0.00002 0.00003 0.00000 -0.00007 0.00005 0.00002 -0.00004 -0.00001 -0.00004 0.00009 -0.00001 0.00002 -0.00011 -0.00005 -0.00007 0.00009 0.00000 0.00016 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00077 -0.00075 -0.00006 0.00005 0.00006 0.00123 0.00133 0.00134 0.00133 0.00126 0.00127 0.00002 -0.00005 -0.00004 -0.00017 -0.00016 -0.00028 0.00104 0.00105 0.00093 0.00088 0.00117 0.00098 0.00050 0.00079 0.00060 0.00086 0.00115 0.00096 -0.00093 -0.00038 -0.00086 -0.00031 -0.00115 -0.00060 0.00000 -0.00001 0.00009 -0.00013 -0.00014 -0.00005 -0.00021 -0.00022 -0.00013 -0.00012 0.00015 0.00007 -0.00014 0.00014 0.00006 -0.00019 0.00009 0.00000 0.00082 0.00059 0.00028 0.00006 -0.00033 -0.00047 0.00020 0.00006 -0.00036 -0.00013 -0.00064 -0.00041 -0.00046 -0.00023 -0.00011 -0.00013 -0.00034 -0.00036 -0.00024 -0.00023 -0.00010 -0.00009 0.00006 -0.00001 0.00008 0.00000 0.00003 0.00011 0.00002 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">3.46076 2.66311 1.86935 2.81653 2.77457 2.77396 2.95700 2.90377 2.09644 2.90770 2.08896 2.09434 2.91826 2.09306 2.09145 2.69547 2.67686 2.88317 2.09982 2.09872 2.68914 2.65938 2.66354 2.08643 2.11783 2.08966 2.09007 2.11613 2.08918 2.66042 2.06622 2.06601 1.93806 2.03573 2.00004 1.99352 1.97465 1.90748 1.83233 1.98950 1.89030 1.85911 1.97707 1.90631 1.89933 1.93029 1.88543 1.86149 1.90384 1.92899 1.92417 1.90739 1.92415 1.87520 2.12923 2.10098 2.05283 1.93011 1.89658 1.90244 1.92557 1.94290 1.86448 2.10006 2.08419 2.09700 2.10739 2.03252 2.14267 2.13890 2.02223 2.12203 1.91815 2.00218 1.90311 1.88573 1.87933 1.87122 1.90854 1.99836 1.91308 1.87344 1.88061 1.88608 2.08166 2.09723 2.10430 2.08035 2.08240 2.12025 -0.03035 3.11878 1.11915 -1.11787 -3.10624 -1.27635 2.76982 0.78145 0.83469 -1.29387 2.89091 -3.05027 1.10436 -0.99405 -2.92618 1.25431 -0.86816 0.94329 -1.15941 3.00131 -2.61807 1.50523 -0.52068 -0.42436 -2.58424 1.67303 1.64145 -0.51844 -2.54435 2.04999 -1.07225 -0.17872 2.98223 -2.26227 0.89868 1.02709 -1.07038 -3.14093 -3.10939 1.07632 -0.99422 -1.07819 3.10752 1.03698 -1.02665 3.14055 1.11471 1.08407 -1.03191 -3.05775 3.14135 1.02537 -1.00047 0.16365 -3.04475 -2.99679 0.07800 -0.12083 3.05924 3.03929 -0.06383 0.45023 -2.62406 2.54895 -0.52534 -1.66738 1.54152 3.10902 -0.04053 -0.09926 3.03437 -3.09593 0.04234 0.00873 -3.13619 3.11837 -0.00283 -0.01576 -3.13697 0.03176 -3.13068 -3.10649 0.01426</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000079 0.000011 0.004604 0.001013</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">-1.254622e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">10 11 31 4 12 13 5 7 16 6 17 18 8 19 20 9 10 9 21 22 11 14 15 23 24 25 26 27 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8314 1.4093 0.9892 1.4902 1.4681 1.4678 1.5648 1.5367 1.1094 1.5387 1.1054 1.1083 1.5443 1.1076 1.1067 1.4264 1.4165 1.5257 1.1112 1.1106 1.423 1.4073 1.4095 1.1041 1.1207 1.1058 1.106 1.1198 1.1056 1.4078 1.0934 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 4 4 12 3 3 3 5 5 7 4 4 4 6 6 17 5 5 5 8 8 19 4 4 9 6 6 6 9 9 21 7 7 8 1 1 7 2 2 9 3 3 3 23 23 24 3 3 3 26 26 27 10 10 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 12 13 13 5 7 16 7 16 16 6 17 18 17 18 18 8 19 20 19 20 20 9 10 10 9 21 22 21 22 22 8 11 11 7 14 14 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">111.0433 116.6512 114.6165 114.2388 113.1299 109.3154 104.9904 113.9847 108.3015 106.5078 113.2872 109.2175 108.8105 110.6091 108.0253 106.6553 109.0763 110.5263 110.2476 109.2867 110.2444 107.4437 121.9988 120.374 117.6188 110.5929 108.6723 109.0 110.3341 111.309 106.8212 120.3273 119.4151 120.1472 120.7458 116.4536 122.7662 122.5539 115.8627 121.5819 109.9042 114.7172 109.0426 108.0391 107.6784 107.2114 109.3575 114.5009 109.616 107.3351 107.7513 108.055 119.2701 120.1597 120.5699 119.1961 119.312 121.4812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">31 31 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 3 7 7 7 16 16 16 3 3 5 5 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 10 10 4 4 9 9 6 6 21 21 22 22 7 7 8 8 1 1 7 7 2 2 9 9 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">9 15 5 7 16 5 7 16 23 24 25 23 24 25 26 27 28 26 27 28 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 8 11 8 11 1 14 1 14 7 11 7 11 7 11 2 15 2 15 15 29 15 29 14 30 14 30 11 30 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-1.6947 178.7361 64.126 -64.0518 -177.9776 -73.1997 158.6225 44.6967 47.7477 -74.2054 165.564 -174.7688 63.278 -56.9525 -167.648 71.876 -49.7256 53.9871 -66.4889 171.9094 -150.0545 86.176 -29.889 -24.3422 -148.1116 95.8233 93.999 -29.7705 -145.8355 117.5091 -61.4136 -10.1907 170.8867 -129.5525 51.5249 58.8479 -61.3281 -179.9666 -178.1475 61.6765 -56.9621 -61.7634 178.0605 59.422 -58.8158 179.9315 63.8642 62.1206 -59.1321 -175.1994 179.9968 58.7441 -57.3233 9.3295 -174.4855 -171.7195 4.4655 -6.9043 175.3085 174.1268 -3.6603 25.8167 -150.3403 146.0804 -30.0766 -95.507 88.336 178.1402 -2.3148 -5.6678 173.8772 -177.3698 2.4388 0.506 -179.6854 178.6661 -0.1616 -0.9077 -179.7353 1.8176 -179.381 -177.9901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.8649"
                                 y3="2.7987"
                                 z3="-0.6270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.4446"
                                 y3="-1.0571"
                                 z3="0.4211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.4019"
                                 y3="0.4918"
                                 z3="0.2195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.3706"
                                 y3="-0.2729"
                                 z3="-0.4903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5702"
                                 y3="-1.7494"
                                 z3="-0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4253"
                                 y3="-2.6004"
                                 z3="-0.6426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0466"
                                 y3="0.2203"
                                 z3="-0.2385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8818"
                                 y3="-2.1771"
                                 z3="0.0181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1066"
                                 y3="-0.6862"
                                 z3="-0.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3414"
                                 y3="1.5949"
                                 z3="-0.2974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4078"
                                 y3="-0.2011"
                                 z3="0.1858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1804"
                                 y3="0.4200"
                                 z3="1.6608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7289"
                                 y3="-0.0105"
                                 z3="-0.1252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6408"
                                 y3="2.0631"
                                 z3="-0.0969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6726"
                                 y3="1.1659"
                                 z3="0.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.5278"
                                 y3="-0.1726"
                                 z3="-1.5742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4873"
                                 y3="-2.1557"
                                 z3="-0.5539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.6159"
                                 y3="-1.9377"
                                 z3="0.9648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3534"
                                 y3="-2.4882"
                                 z3="-1.7319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.6141"
                                 y3="-3.6610"
                                 z3="-0.4405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6872"
                                 y3="-2.7063"
                                 z3="-0.5048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.8843"
                                 y3="-2.4988"
                                 z3="1.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1641"
                                 y3="0.6807"
                                 z3="1.9715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4502"
                                 y3="-0.5353"
                                 z3="2.1219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8225"
                                 y3="1.1695"
                                 z3="2.1413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.4792"
                                 y3="0.7147"
                                 z3="0.2129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.9925"
                                 y3="-0.9654"
                                 z3="0.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.8602"
                                 y3="-0.0928"
                                 z3="-1.2103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.8658"
                                 y3="3.1262"
                                 z3="-0.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6818"
                                 y3="1.5357"
                                 z3="0.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1155"
                                 y3="-1.9154"
                                 z3="0.7310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.876861 0.000000 2.898399 6.051553 0.000000 3.115950 4.963040 1.467025 0.000000 4.631197 5.090343 2.413406 1.537231 0.000000 5.416989 4.299925 3.769863 2.516753 1.522051 0.000000 2.762229 3.689611 2.505719 1.521547 2.551429 2.888310 0.000000 5.312787 2.825730 4.236304 2.992951 2.492415 1.524539 2.551652 0.000000 4.048548 2.409368 3.709214 2.553727 2.881454 2.527692 1.410625 1.508442 0.000000 1.735779 4.144779 3.001618 2.541030 3.856549 4.278730 1.407090 3.823553 2.421114 0.000000 4.513315 1.364938 4.859471 3.839085 4.279059 3.803859 2.435749 2.502274 1.404970 2.780127 0.000000 3.552856 5.946369 1.459987 2.400649 2.867247 4.184357 2.933726 4.338255 3.857253 3.402119 4.859318 0.000000 4.043007 7.270001 1.460155 2.400777 2.771991 4.229546 3.784244 5.096395 4.883459 4.378847 6.147531 2.402702 0.000000 2.664704 3.641108 4.348852 3.831474 4.984566 5.129794 2.440786 4.309130 2.801578 1.395655 2.407241 4.515624 5.756240 0.000000 3.973278 2.368559 5.119522 4.339388 5.154612 4.941007 2.818263 3.794808 2.432054 2.412589 1.392819 5.136551 6.514600 1.389813 0.000000 3.188299 5.430315 2.103054 1.099823 2.150911 2.824464 2.101714 3.515624 3.097762 2.871965 4.311306 3.352952 2.640212 4.149795 4.734454 0.000000 5.213790 6.111054 2.759474 2.189977 1.096137 2.111272 3.487908 3.417379 3.918245 4.704714 5.322558 3.410764 2.515400 5.920163 6.177057 2.427826 0.000000 5.052852 5.165242 2.660026 2.224645 1.093996 2.107234 2.978053 2.681801 3.156409 4.231245 4.451155 2.522266 3.060550 5.266849 5.355749 3.093519 1.764458 0.000000 5.425288 4.594373 4.109101 2.735657 2.156578 1.097421 3.118688 2.164487 2.878156 4.383177 4.066033 4.827626 4.484917 5.231098 5.104760 2.601171 2.460034 3.028060 0.000000 6.467257 4.898540 4.569199 3.471886 2.162480 1.096067 3.942311 2.156384 3.461331 5.343963 4.636274 4.850084 4.809110 6.161814 5.869628 3.780087 2.405757 2.438900 1.763842 0.000000 6.069034 2.581784 5.241488 3.907913 3.417701 2.119637 3.365631 1.096424 2.155392 4.511598 2.696705 5.424196 6.061813 4.787036 4.049255 4.230777 4.210941 3.696071 2.391107 2.492302 0.000000 5.830309 3.008437 4.523371 3.530450 2.824135 2.155868 3.130386 1.097032 2.129002 4.349073 2.894273 4.273698 5.375347 4.768402 4.179103 4.266713 3.756647 2.564422 3.060277 2.422430 1.777061 0.000000 3.365657 5.163701 2.153447 2.648104 3.226586 4.259690 2.561613 4.021007 3.319713 2.872316 4.089592 1.094242 3.384096 3.749236 4.273863 3.665022 4.021650 2.841406 4.941086 4.997059 5.072844 3.888890 0.000000 4.602737 6.157407 2.162497 2.838658 2.690409 4.000915 3.518015 4.268923 4.158548 4.264246 5.240261 1.094533 2.638171 5.330200 5.746066 3.826686 3.128415 2.000416 4.802308 4.439274 5.360119 4.010891 1.776325 0.000000 3.761645 6.869744 2.080744 3.333744 3.894245 5.263916 3.846578 5.424901 4.856454 4.017273 5.749658 1.097690 2.711270 5.072387 5.844061 4.157213 4.293416 3.534788 5.871704 5.905629 6.508538 5.324578 1.737253 1.745086 0.000000 4.255779 8.122144 2.089235 3.336651 3.826168 5.306211 4.575047 6.094323 5.763807 4.926798 6.947675 2.732717 1.096894 6.274437 7.166277 3.562554 3.576988 3.974804 5.573423 5.874749 7.088217 6.310549 3.752828 3.053461 2.582678 0.000000 4.989014 7.438081 2.160687 2.836807 2.586247 4.045808 4.249444 5.033116 5.120124 5.074179 6.447678 2.634569 1.095474 6.410847 7.000161 3.221338 2.118012 2.642130 4.457029 4.392372 6.000637 5.163260 3.655562 2.393729 3.026942 1.753970 0.000000 4.203907 7.546618 2.124317 2.597873 3.032310 4.290557 4.038009 5.323517 5.140062 4.619000 6.422511 3.365696 1.096109 6.012368 6.791019 2.361965 2.563449 3.629270 4.278744 4.884855 6.172662 5.786601 4.241593 3.645197 3.728732 1.749490 1.786091 0.000000 2.794106 4.505635 5.027752 4.706922 5.964735 6.188842 3.429966 5.395960 3.888717 2.166881 3.386290 5.188117 6.414018 1.087282 2.139055 4.946997 6.857424 6.242810 6.244968 7.232560 5.847003 5.834906 4.426499 6.092908 5.566491 6.796668 7.161559 6.656385 0.000000 4.811204 2.605950 6.173291 5.425866 6.209212 5.906364 3.904743 4.659478 3.418062 3.395887 2.157603 6.118159 7.582847 2.147160 1.086516 5.797635 7.241026 6.368474 6.053797 6.784199 4.758013 4.967336 5.193332 6.720823 6.766805 8.202780 8.071640 7.864378 2.454722 0.000000 6.317475 0.970064 6.041353 4.930971 4.763803 3.859180 3.862550 2.359265 2.474254 4.590800 1.933108 5.862182 7.155944 4.323034 3.166338 5.469144 5.753267 4.737226 4.292697 4.281290 2.047624 2.330545 5.156894 5.900533 6.838523 8.053901 7.181720 7.466653 5.265710 3.522372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7216924 0.5109721 0.3314409</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.92859 -9.91670 -9.91359 -9.91037 -9.90322 -9.90135 -9.89867 -9.89782 -9.89647 -9.88760 -9.16545 -6.99099 -6.97771 -6.97619 -0.99069 -0.85485 -0.81193 -0.77211 -0.74113 -0.68781 -0.68410 -0.64635 -0.63640 -0.60103 -0.57213 -0.55135 -0.53318 -0.50561 -0.49359 -0.44793 -0.43774 -0.42662 -0.42139 -0.41493 -0.39889 -0.38966 -0.38447 -0.36902 -0.35456 -0.35343 -0.34353 -0.34047 -0.33117 -0.32661 -0.31885 -0.31450 -0.30300 -0.29603 -0.29183 -0.27852 -0.25819 -0.25082 -0.22192 -0.18646 -0.14871</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.03658 -0.02374 0.03399 0.03758 0.07139 0.09089 0.09562 0.10648 0.11275 0.11847 0.12367 0.12438 0.14063 0.14818 0.15310 0.16043 0.16908 0.17127 0.17323 0.17705 0.18518 0.19512 0.19942 0.20339 0.21757 0.21875 0.22284 0.23034 0.24186 0.24723 0.26305 0.27444 0.28551 0.29110 0.29818 0.31317 0.32122 0.32469 0.33741 0.34285 0.35064 0.35791 0.36784 0.36967 0.38360 0.38746 0.39093 0.40015 0.41623 0.41841 0.42317 0.43136 0.43792 0.44753 0.45397 0.48148 0.48970 0.50325 0.51122 0.51630 0.54006 0.55440 0.55919 0.57092 0.58949 0.59995 0.62270 0.64514 0.65353 0.67996 0.69959 0.72483 0.74199 0.74790 0.77639 0.80866 0.81156 0.86042 0.88008 0.89371 0.89670 0.91859 0.92885 0.93956 0.95980 0.98405 0.99214 1.01857 1.03115 1.05008 1.05288 1.08091 1.09931 1.10893 1.11346 1.12739 1.14221 1.16786 1.17975 1.19207 1.22169 1.25026 1.25796 1.28160 1.30171 1.36679 1.42297 1.44685 1.47743 1.58075 1.72797 5.91626 5.93127 5.97842 8.94189 22.31885 22.53679 22.56942 22.58649 22.60767 22.61987 22.63913 22.68121 22.69402 22.72601 22.73314 22.83131 31.56339 41.52411 217.86594</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-100.68439 -18.79105 -13.98020 -9.95893 -9.94266 -9.92859 -9.91670 -9.91359 -9.91037 -9.90322 -9.90135 -9.89867 -9.89782 -9.89647 -9.88760 -9.16545 -6.99099 -6.97771 -6.97619 -0.99069 -0.85485 -0.81193 -0.77211 -0.74113 -0.68781 -0.68410 -0.64635 -0.63640 -0.60103 -0.57213 -0.55135 -0.53318 -0.50561 -0.49359 -0.44793 -0.43774 -0.42662 -0.42139 -0.41493 -0.39889 -0.38966 -0.38447 -0.36902 -0.35456 -0.35343 -0.34353 -0.34047 -0.33117 -0.32661 -0.31885 -0.31450 -0.30300 -0.29603 -0.29183 -0.27852 -0.25819 -0.25082 -0.22192 -0.18646 -0.14871 -0.03658 -0.02374 0.03399 0.03758 0.07139 0.09089 0.09562 0.10648 0.11275 0.11847 0.12367 0.12438 0.14063 0.14818 0.15310 0.16043 0.16908 0.17127 0.17323 0.17705 0.18518 0.19512 0.19942 0.20339 0.21757 0.21875 0.22284 0.23034 0.24186 0.24723 0.26305 0.27444 0.28551 0.29110 0.29818 0.31317 0.32122 0.32469 0.33741 0.34285 0.35064 0.35791 0.36784 0.36967 0.38360 0.38746 0.39093 0.40015 0.41623 0.41841 0.42317 0.43136 0.43792 0.44753 0.45397 0.48148 0.48970 0.50325 0.51122 0.51630 0.54006 0.55440 0.55919 0.57092 0.58949 0.59995 0.62270 0.64514 0.65353 0.67996 0.69959 0.72483 0.74199 0.74790 0.77639 0.80866 0.81156 0.86042 0.88008 0.89371 0.89670 0.91859 0.92885 0.93956 0.95980 0.98405 0.99214 1.01857 1.03115 1.05008 1.05288 1.08091 1.09931 1.10893 1.11346 1.12739 1.14221 1.16786 1.17975 1.19207 1.22169 1.25026 1.25796 1.28160 1.30171 1.36679 1.42297 1.44685 1.47743 1.58075 1.72797 5.91626 5.93127 5.97842 8.94189 22.31885 22.53679 22.56942 22.58649 22.60767 22.61987 22.63913 22.68121 22.69402 22.72601 22.73314 22.83131 31.56339 41.52411 217.86594</array>
                     <matrix cols="190"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74382 1.22404 0.97460 1.00920 1.09141 0.91503 1.79487 1.79278 1.80115 0.22749 0.22781 0.22766 0.82841 0.80085 0.90066 0.75675 0.72494 0.94370 1.13221 0.85952 0.94479 0.87931 1.16334 1.04601 1.28156 0.38155 0.23204 0.48954 1.15938 0.83081 0.83694 0.72993 0.89461 1.21012 0.92121 0.03106 0.38698 0.01326 1.17430 0.81395 0.72926 0.58674 0.84463 0.85981 0.91579 0.02054 0.06296 0.17145 1.17419 0.81418 0.71989 0.62057 0.90227 0.87415 0.91876 0.16566 0.08076 0.19773 1.17423 0.81417 0.71993 0.63781 0.85852 0.91280 0.90986 0.06443 0.18393 0.18802 1.17431 0.81371 0.74874 0.38767 0.90898 0.90800 0.79274 -0.07098 -0.29388 0.20251 1.17419 0.81418 0.71945 0.65757 0.90865 0.88098 0.91636 0.19526 0.12179 0.20647 1.17426 0.81380 0.74328 0.42902 0.91417 0.90060 0.81515 -0.08040 -0.00362 0.22733 1.17430 0.81381 0.73589 0.73433 0.87001 0.88532 0.85453 0.07465 0.01765 0.25630 1.17433 0.81387 0.77005 0.29920 0.85327 0.89836 0.82857 0.05826 -0.02745 0.19381 1.17421 0.81428 0.73116 0.69821 0.95779 0.94462 0.80767 0.24923 0.22182 0.09577 1.17423 0.81429 0.73506 0.68754 0.83115 0.93272 0.94161 0.12366 0.21446 0.22346 1.17434 0.81403 0.75232 0.49319 0.90540 0.95103 0.77947 -0.05837 0.17113 0.22272 1.17429 0.81406 0.74865 0.54202 0.94499 0.91109 0.79823 0.15354 0.06152 0.24255 0.51961 0.21780 0.52114 0.24242 0.52034 0.25207 0.51819 0.26454 0.51950 0.26735 0.51754 0.24804 0.51689 0.24578 0.51547 0.22723 0.52037 0.29040 0.51668 0.24490 0.51733 0.24492 0.51995 0.27693 0.51709 0.25073 0.51604 0.22721 0.51496 0.22893 0.49259 0.13791</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9051 -3.6419 0.8921</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8573</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.5181 -92.6387 -96.2082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2726 1.3619 0.0969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7298 3.1496 -0.4198 3.2726 1.3619 0.0969</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.8105 -56.6076 5.2788 40.8476 -10.9397 4.5981 8.2762 -18.3295 9.0440 -6.3341</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2527.0447 -1664.7812 -349.4612 70.3868 9.1518 36.2347 20.8948 3.7923 30.2123 -633.3378 -464.7245 -345.1203 5.9381 8.6164 -0.7000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.959409"
                                 y3="2.629522"
                                 z3="-1.331713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.434911"
                                 y3="-0.882575"
                                 z3="0.805358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.335309"
                                 y3="0.361225"
                                 z3="0.429134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.436964"
                                 y3="-0.367826"
                                 z3="-0.510121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.564401"
                                 y3="-1.923538"
                                 z3="-0.399724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.261373"
                                 y3="-2.666471"
                                 z3="-0.74271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000831"
                                 y3="0.154316"
                                 z3="-0.348254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.855857"
                                 y3="-2.193334"
                                 z3="0.21268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.064342"
                                 y3="-0.686918"
                                 z3="0.090258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.301649"
                                 y3="1.512487"
                                 z3="-0.613512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.346866"
                                 y3="-0.120747"
                                 z3="0.334426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.081692"
                                 y3="0.172723"
                                 z3="1.862862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7557"
                                 y3="0.3362"
                                 z3="0.06006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.575827"
                                 y3="2.06666"
                                 z3="-0.390306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.605717"
                                 y3="1.246083"
                                 z3="0.107587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.771367"
                                 y3="-0.061876"
                                 z3="-1.522721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.390854"
                                 y3="-2.267845"
                                 z3="-1.04813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.845539"
                                 y3="-2.186201"
                                 z3="0.639635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.039712"
                                 y3="-2.459965"
                                 z3="-1.788395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.407708"
                                 y3="-3.759508"
                                 z3="-0.649297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.792829"
                                 y3="-2.734605"
                                 z3="-0.03993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.588831"
                                 y3="-2.480696"
                                 z3="1.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.005079"
                                 y3="0.297142"
                                 z3="2.073683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.402165"
                                 y3="-0.821574"
                                 z3="2.268693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.627012"
                                 y3="0.949123"
                                 z3="2.430854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.306853"
                                 y3="1.073437"
                                 z3="0.673249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.255068"
                                 y3="-0.655989"
                                 z3="0.202278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.868845"
                                 y3="0.627882"
                                 z3="-1.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.760975"
                                 y3="3.122589"
                                 z3="-0.605374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.606113"
                                 y3="1.641105"
                                 z3="0.303633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.169941"
                                 y3="-1.823226"
                                 z3="0.958804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.017636 0.000000 3.184157 5.914729 0.000000 3.144386 5.072536 1.490214 0.000000 4.686680 5.246803 2.549793 1.564822 0.000000 5.374171 4.386492 3.852450 2.592274 1.538659 0.000000 2.830672 3.769653 2.469197 1.536656 2.600938 2.860126 0.000000 5.379617 2.953113 4.093429 3.018601 2.511071 1.544289 2.561254 0.000000 4.137190 2.483796 3.573663 2.592066 2.946117 2.523883 1.426380 1.525694 0.000000 1.831351 4.191282 3.060402 2.563014 3.915880 4.218694 1.416504 3.837037 2.431949 0.000000 4.612098 1.409255 4.707869 3.884801 4.368872 3.800506 2.460364 2.556081 1.423038 2.783694 0.000000 4.183383 5.715320 1.468139 2.517721 3.127490 4.261877 3.036339 4.117101 3.711959 3.688863 4.694079 0.000000 3.874997 7.331150 1.467770 2.489436 3.181132 4.676622 3.781381 5.261966 4.927523 4.277783 6.125797 2.465588 0.000000 2.762332 3.685619 4.344764 3.875304 5.077677 5.089402 2.478845 4.362281 2.841610 1.407287 2.429915 4.694807 5.623388 0.000000 4.086026 2.388647 5.029921 4.396537 5.262485 4.924560 2.862488 3.860395 2.472374 2.428927 1.409498 5.119072 6.426334 1.407806 0.000000 2.817691 5.761843 2.075278 1.109409 2.183974 3.110051 2.135629 3.802241 3.321690 2.757295 4.517998 3.407860 2.569286 4.125135 4.850519 0.000000 5.110152 6.268487 3.016190 2.193042 1.105442 2.187893 3.474032 3.483723 3.966565 4.661477 5.382145 3.811276 3.141964 5.912294 6.216839 2.339935 0.000000 5.278506 5.441512 2.602607 2.189831 1.108285 2.156645 3.139569 2.734937 3.319197 4.456577 4.683536 2.667691 3.216695 5.554579 5.646001 3.032167 1.775552 0.000000 5.206695 4.554457 4.303169 2.862097 2.188456 1.107589 2.984981 2.177495 2.779010 4.150823 3.911683 4.976251 5.063642 4.980424 4.890186 3.016856 2.548049 3.086170 0.000000 6.449013 5.015823 4.675371 3.547146 2.184264 1.106738 3.946415 2.189178 3.486356 5.319624 4.668615 4.957379 5.337326 6.160009 5.891481 4.036696 2.513363 2.490782 1.785089 0.000000 6.165823 2.615523 5.181284 4.031660 3.472503 2.172162 3.414402 1.111172 2.177306 4.537665 2.698028 5.204334 6.342398 4.818920 4.065517 4.695279 4.328687 3.741694 2.491179 2.502822 0.000000 5.931728 3.294447 4.159775 3.416443 2.770205 2.176013 3.138605 1.110605 2.189223 4.416673 3.082440 3.813902 5.313177 4.934449 4.389272 4.372486 3.770020 2.527352 3.089359 2.498447 1.783926 0.000000 4.127808 4.765909 2.116167 2.702730 3.370757 4.155499 2.625774 3.623380 3.030652 3.225774 3.799366 1.104093 3.409123 3.982902 4.219463 3.694620 4.271446 2.988287 4.858896 4.922182 4.635422 3.306447 0.000000 5.191775 6.018017 2.188027 2.976459 3.006097 4.129792 3.683365 4.089452 4.096386 4.589723 5.175504 1.120727 2.837350 5.588970 5.833049 3.917890 3.618444 2.196786 5.010693 4.596082 5.156297 3.568335 1.800390 0.000000 4.445396 6.537910 2.106561 3.435099 4.170551 5.360996 3.905379 5.188999 4.667025 4.261760 5.502645 1.105796 2.696345 5.183791 5.732993 4.169532 4.744258 3.694513 6.044448 6.048458 6.261759 4.847238 1.784186 1.792268 0.000000 4.200792 7.986135 2.110408 3.422553 4.201687 5.688388 4.519964 6.126784 5.682294 4.804873 6.768520 2.679143 1.106024 6.059997 6.937824 3.541173 4.218810 4.084658 6.118598 6.349001 7.226059 6.077351 3.669545 3.124796 2.434439 0.000000 4.899906 7.716917 2.184413 2.921003 3.034596 4.569972 4.365571 5.337142 5.320679 5.111894 6.624913 2.857947 1.119836 6.462453 7.120197 3.081778 2.763493 2.887673 5.065791 5.015893 6.399716 5.281496 3.869501 2.780420 3.192726 1.793156 0.000000 3.547000 7.673771 2.113324 2.673156 3.490116 4.892134 3.951072 5.635016 5.220572 4.280789 6.401330 3.405705 1.105559 5.664507 6.597693 2.268941 3.251458 3.834350 5.043084 5.599274 6.654562 5.882659 4.214257 3.865028 3.663088 1.786382 1.801029 0.000000 2.858526 4.564379 5.047265 4.734858 6.046802 6.133675 3.461317 5.454126 3.934659 2.173046 3.427203 5.436910 6.216146 1.093398 2.177883 4.843531 6.818394 6.537602 5.960469 7.215841 5.884510 6.018259 4.776144 6.414703 5.761689 6.530884 7.150016 6.170447 0.000000 4.949274 2.578759 6.079009 5.489137 6.319463 5.882813 3.955445 4.719651 3.453378 3.431790 2.165819 6.077703 7.480534 2.187398 1.093284 5.928998 7.284969 6.669459 5.823622 6.795988 4.748987 5.195389 5.118829 6.784221 6.622368 7.941908 8.190548 7.655187 2.534881 0.000000 6.490374 0.989232 5.946440 5.049703 4.926424 3.921750 3.958897 2.459404 2.545410 4.671858 1.991415 5.690411 7.309949 4.415032 3.234746 5.803175 5.928567 5.038716 4.213178 4.374328 1.929901 2.679586 4.813492 5.810979 6.592232 8.023381 7.554172 7.706527 5.375213 3.552617 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6726600 0.4901156 0.3341891</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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 39702 LenC2= 7494 LenP2D= 24957.</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= 190 RedAO= T EigKep= 3.79D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31.</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">-1055.68628284298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.77318814387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086905300885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.97392619720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200738053333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.97092544508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003000752120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98083534617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009909901089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98253620169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001700855514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98257334206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037140371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98257955531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006213255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261570741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036152102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261583160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261588524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261602702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261603723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261603768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261603772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.98261603769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1055.98261604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.052736765680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.811099126967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.537326975647e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242997.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129572 IEndB=      129572 NGot=  4160749568 MDV=  3995990412</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3995990412 LenY=  3995953871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.56082756e-01 -1.43285315e+00 3.50985445e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025064283 0.031181400 -0.011050675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030640463 -0.003659311 0.003442183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002835548 -0.000293141 0.003653574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400816 -0.016572356 0.003770810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014666456 -0.021745546 -0.017836225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413468 -0.003000631 0.000948161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007346799 0.002033655 -0.002506333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000540499 -0.000597525 -0.005847949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006618345 -0.001922504 0.000836709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017742446 -0.015093634 0.005233994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014639989 0.011716113 -0.002873156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011519982 0.022685447 0.013830885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013899242 0.018999257 -0.001348915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004228581 0.006273732 -0.000120951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012708071 0.005059430 0.000472960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005640764 0.001792457 -0.006506632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006363456 0.003142355 -0.000835796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112824 0.005769000 0.007343973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025188 0.000936881 -0.006758240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536463 -0.007304875 0.000539982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009011821 -0.003220653 -0.001362687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281088 -0.006112138 0.008363266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006961110 -0.000146272 -0.005047633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001733274 -0.013219778 0.004661473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004900056 0.004619699 0.003185562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004772222 0.004823424 0.003083551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002211646 -0.011810335 0.004000617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638947 -0.001514903 -0.005704414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001701816 0.004935619 -0.000613009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005500562 -0.000791197 0.001313060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001971726 -0.016963672 0.003731854</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031181400</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009395539</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">-1056.00867163190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868295855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011326646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868277482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868305914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868307668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868308047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868308059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868308061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00868308060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1056.00868308</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.051669353888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.767145358492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.515992597826e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242997.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129572 IEndB=      129572 NGot=  4160749568 MDV=  3995990412</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3995990412 LenY=  3995953871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.051669353888D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2055.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T16:12:30.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.014835 -0.409887 -0.014302 -0.179442 -0.468151 -0.463697 0.428191 -0.594896 0.066403 -0.416785 0.137723 -0.694752 -0.678184 -0.205270 -0.390950 0.262594 0.236447 0.227583 0.217268 0.213151 0.234422 0.237339 0.257302 0.189235 0.238419 0.237750 0.203123 0.232175 0.256751 0.256107 0.369497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-100.68781 -18.79398 -13.98155 -9.96740 -9.95301 -9.93534 -9.92328 -9.92295 -9.91883 -9.91286 -9.90766 -9.90626 -9.90596 -9.90525 -9.89610 -9.16680 -6.99255 -6.97905 -6.97832 -0.97183 -0.83680 -0.79910 -0.76035 -0.73609 -0.68509 -0.68094 -0.64717 -0.63312 -0.59634 -0.56876 -0.54666 -0.52907 -0.50109 -0.49085 -0.44227 -0.43702 -0.42095 -0.41517 -0.40888 -0.39325 -0.38932 -0.37572 -0.35783 -0.35402 -0.35224 -0.34398 -0.33606 -0.33475 -0.32587 -0.31841 -0.31186 -0.31050 -0.30084 -0.28901 -0.28237 -0.25846 -0.25271 -0.22402 -0.19069 -0.14860 -0.04464 -0.03021 -0.00324 0.02631 0.07102 0.08085 0.09029 0.10317 0.11028 0.11387 0.11417 0.11851 0.13704 0.14008 0.14806 0.15036 0.15306 0.16183 0.16670 0.17226 0.18065 0.18230 0.19185 0.19584 0.20454 0.20868 0.21409 0.22486 0.23501 0.24399 0.25300 0.26712 0.27565 0.28127 0.29368 0.29937 0.30863 0.32346 0.32849 0.33696 0.34618 0.35087 0.35569 0.36575 0.37094 0.37846 0.38284 0.38641 0.40406 0.40870 0.41217 0.42267 0.42515 0.43675 0.44689 0.46224 0.48044 0.48090 0.49729 0.50540 0.52274 0.53031 0.54318 0.55394 0.58391 0.59285 0.61257 0.62897 0.63279 0.67105 0.67953 0.71666 0.72814 0.74657 0.76370 0.79014 0.80855 0.85311 0.86956 0.89051 0.89831 0.90347 0.92748 0.94273 0.95091 0.96399 0.98639 0.99773 1.01389 1.01990 1.03671 1.04885 1.08292 1.10179 1.11527 1.12797 1.13921 1.14535 1.16496 1.18196 1.19226 1.21433 1.22925 1.24581 1.28207 1.36227 1.39414 1.41044 1.47479 1.53742 1.72092 5.90623 5.93307 5.96147 8.87996 22.30533 22.53008 22.55370 22.56872 22.59588 22.61086 22.63184 22.66342 22.68193 22.70428 22.71543 22.80549 31.54314 41.51901 217.78894</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="190">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74383 1.22402 0.97470 1.00983 1.08924 0.92229 1.79392 1.79465 1.79899 0.22803 0.22805 0.22808 0.81025 0.81918 0.87027 0.79630 0.81054 0.91461 1.13231 0.85944 0.94811 0.89913 1.14447 1.03125 1.27871 0.39456 0.23493 0.50058 1.15930 0.83104 0.82356 0.70967 0.91322 1.22459 0.89732 0.07518 0.41752 0.02332 1.17437 0.81398 0.72581 0.63830 0.84086 0.86217 0.88509 0.00932 0.12030 0.11524 1.17427 0.81419 0.72129 0.63410 0.88403 0.86077 0.91971 0.14757 0.09391 0.21635 1.17429 0.81422 0.72274 0.63865 0.85367 0.90868 0.89428 0.05924 0.18694 0.15993 1.17436 0.81376 0.74877 0.42880 0.90302 0.89366 0.79125 -0.13916 -0.26882 0.18604 1.17425 0.81419 0.71888 0.67924 0.90062 0.86778 0.90721 0.18703 0.12230 0.19229 1.17431 0.81385 0.74266 0.44305 0.89680 0.89042 0.81745 -0.11696 -0.01866 0.21434 1.17445 0.81381 0.73645 0.76122 0.83774 0.86941 0.83453 0.07399 0.02129 0.21645 1.17443 0.81389 0.76783 0.36108 0.83012 0.89403 0.81362 0.05142 0.01787 0.18379 1.17427 0.81435 0.73131 0.69576 0.94923 0.92992 0.80093 0.23082 0.21690 0.09699 1.17428 0.81436 0.73394 0.68878 0.80512 0.93401 0.93934 0.10337 0.21793 0.22209 1.17437 0.81407 0.75253 0.51435 0.88946 0.94028 0.78975 -0.02529 0.16451 0.21304 1.17433 0.81410 0.74880 0.55594 0.93295 0.89542 0.80448 0.15147 0.07175 0.22802 0.51435 0.24367 0.51612 0.25678 0.51425 0.27618 0.51262 0.27131 0.51422 0.27896 0.51443 0.28467 0.51050 0.25164 0.51263 0.24169 0.51063 0.31022 0.51241 0.26156 0.51277 0.26578 0.51106 0.29752 0.51306 0.25938 0.51196 0.23303 0.51060 0.23388 0.48430 0.16040</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.056782 -0.423488 -0.074716 -0.185445 -0.466190 -0.412634 0.468319 -0.563794 0.142744 -0.339328 0.091931 -0.640489 -0.633223 -0.227053 -0.377265 0.241984 0.227102 0.209570 0.216068 0.206825 0.200894 0.237855 0.245680 0.179143 0.226034 0.221449 0.191422 0.227558 0.255011 0.255514 0.355305</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.00997619e-01 -1.36746549e+00 2.76815518e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7651 -3.4758 0.7036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6278</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.6560 -91.8463 -97.8286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4093 -0.5179 0.2607</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8790 3.9306 -2.0516 1.4093 -0.5179 0.2607</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.5431 -47.4156 29.1576 44.1643 -7.1795 5.8434 7.6094 -16.0136 15.6176 -7.6634</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2490.2467 -1620.5366 -547.0255 40.4798 -48.4460 45.0004 109.8958 -32.2573 127.5292 -609.9865 -495.2387 -370.2736 35.5298 -2.9793 -0.5075</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">-1056.0086831</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.325E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.517E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3970224,2.9223408,-1.5253184,1.0478105,-0.3850378,0.1938144</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3009976 -1.3674655 0.2768155</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.95940879"
                        y3="2.62952174"
                        z3="-1.33171289">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003839 -0.000008199 -0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004970 -0.000010451 -0.000021565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038584 0.000095235 0.000051473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046156 -0.000115792 -0.000079025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039108 0.000037388 0.000022106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027018 0.000003802 0.000005490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009942 -0.000024499 0.000004457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001332 -0.000016836 0.000026205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012838 0.000011606 -0.000007875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001050 0.000037617 -0.000017897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017915 0.000024844 0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005147 -0.000019623 0.000027323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000079429 -0.000040275 -0.000026229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035630 0.000003102 -0.000011623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018616 -0.000017882 0.000005467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010317 0.000001719 0.000009145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015023 -0.000011519 0.000004299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000351 -0.000005776 0.000000945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001388 -0.000002155 -0.000002185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000739 -0.000007265 0.000004806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001412 0.000008244 -0.000009474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001315 -0.000001951 -0.000002473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004669 0.000011215 -0.000005049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006001 0.000006093 -0.000001728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002205 0.000008079 0.000005391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009108 -0.000000525 0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010329 0.000003811 0.000007825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007407 0.000003219 0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003825 0.000000332 -0.000011238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002471 0.000008697 -0.000007041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000234 0.000017745 0.000015031</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.43491083"
                        y3="-0.882575"
                        z3="0.8053576"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.33530933"
                        y3="0.36122482"
                        z3="0.42913353"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.43696411"
                        y3="-0.36782578"
                        z3="-0.51012121"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.56440122"
                        y3="-1.92353811"
                        z3="-0.39972365"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.26137271"
                        y3="-2.66647108"
                        z3="-0.74271013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00083082"
                        y3="0.15431624"
                        z3="-0.34825351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85585651"
                        y3="-2.19333424"
                        z3="0.21267997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06434215"
                        y3="-0.68691811"
                        z3="0.09025796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.30164867"
                        y3="1.51248693"
                        z3="-0.61351182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.34686632"
                        y3="-0.12074695"
                        z3="0.33442603"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08169229"
                        y3="0.17272307"
                        z3="1.86286239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.75569953"
                        y3="0.33619965"
                        z3="0.06005977"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57582676"
                        y3="2.06665968"
                        z3="-0.39030604"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.60571683"
                        y3="1.24608344"
                        z3="0.10758707"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7713675"
                        y3="-0.06187638"
                        z3="-1.52272085"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.39085399"
                        y3="-2.26784468"
                        z3="-1.04812998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84553896"
                        y3="-2.18620077"
                        z3="0.6396346"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.03971202"
                        y3="-2.45996459"
                        z3="-1.78839455"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.40770791"
                        y3="-3.75950774"
                        z3="-0.64929663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.79282901"
                        y3="-2.73460478"
                        z3="-0.03993033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58883105"
                        y3="-2.48069585"
                        z3="1.25170036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.00507895"
                        y3="0.2971422"
                        z3="2.07368306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.40216478"
                        y3="-0.82157443"
                        z3="2.26869296"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.62701235"
                        y3="0.94912348"
                        z3="2.43085374"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.30685328"
                        y3="1.07343668"
                        z3="0.67324871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.25506762"
                        y3="-0.65598891"
                        z3="0.20227844"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86884497"
                        y3="0.62788189"
                        z3="-1.00030781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.76097525"
                        y3="3.12258861"
                        z3="-0.60537357"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.60611316"
                        y3="1.64110522"
                        z3="0.30363284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.16994054"
                        y3="-1.82322623"
                        z3="0.95880395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.58749999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000045862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16ClNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.95941"
                        y3="2.62952"
                        z3="-1.33171"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.43491"
                        y3="-0.88258"
                        z3="0.80536"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.33531"
                        y3="0.36123"
                        z3="0.42913"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.43696"
                        y3="-0.36783"
                        z3="-0.51012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5644"
                        y3="-1.92354"
                        z3="-0.39972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.26137"
                        y3="-2.66647"
                        z3="-0.74271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00083"
                        y3="0.15432"
                        z3="-0.34825"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85586"
                        y3="-2.19333"
                        z3="0.21268"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06434"
                        y3="-0.68692"
                        z3="0.09026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.30165"
                        y3="1.51249"
                        z3="-0.61351"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.34687"
                        y3="-0.12075"
                        z3="0.33443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08169"
                        y3="0.17272"
                        z3="1.86286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7557"
                        y3="0.3362"
                        z3="0.06006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57583"
                        y3="2.06666"
                        z3="-0.39031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.60572"
                        y3="1.24608"
                        z3="0.10759"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.77137"
                        y3="-0.06188"
                        z3="-1.52272"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.39085"
                        y3="-2.26785"
                        z3="-1.04813"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84554"
                        y3="-2.1862"
                        z3="0.63964"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.03971"
                        y3="-2.45997"
                        z3="-1.7884"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.40771"
                        y3="-3.75951"
                        z3="-0.6493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.79283"
                        y3="-2.73461"
                        z3="-0.03993"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58883"
                        y3="-2.4807"
                        z3="1.2517"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.00508"
                        y3="0.29714"
                        z3="2.07368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.40217"
                        y3="-0.82157"
                        z3="2.26869"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.62701"
                        y3="0.94912"
                        z3="2.43085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.30685"
                        y3="1.07344"
                        z3="0.67325"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.25507"
                        y3="-0.65599"
                        z3="0.20228"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86885"
                        y3="0.62788"
                        z3="-1.00031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.76098"
                        y3="3.12259"
                        z3="-0.60537"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.60611"
                        y3="1.64111"
                        z3="0.30363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.16994"
                        y3="-1.82323"
                        z3="0.9588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.58749999999992</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/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/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-14638.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=000045862-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000045862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">3 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000267 0.000067 0.038578 0.010700</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.661247e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1143.4746896204</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.959409"
                                 y3="2.629522"
                                 z3="-1.331713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.434911"
                                 y3="-0.882575"
                                 z3="0.805358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.335309"
                                 y3="0.361225"
                                 z3="0.429134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.436964"
                                 y3="-0.367826"
                                 z3="-0.510121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.564401"
                                 y3="-1.923538"
                                 z3="-0.399724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.261373"
                                 y3="-2.666471"
                                 z3="-0.74271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000831"
                                 y3="0.154316"
                                 z3="-0.348254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.855857"
                                 y3="-2.193334"
                                 z3="0.21268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.064342"
                                 y3="-0.686918"
                                 z3="0.090258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.301649"
                                 y3="1.512487"
                                 z3="-0.613512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.346866"
                                 y3="-0.120747"
                                 z3="0.334426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.081692"
                                 y3="0.172723"
                                 z3="1.862862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7557"
                                 y3="0.3362"
                                 z3="0.06006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.575827"
                                 y3="2.06666"
                                 z3="-0.390306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.605717"
                                 y3="1.246083"
                                 z3="0.107587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.771367"
                                 y3="-0.061876"
                                 z3="-1.522721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.390854"
                                 y3="-2.267845"
                                 z3="-1.04813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.845539"
                                 y3="-2.186201"
                                 z3="0.639635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.039712"
                                 y3="-2.459965"
                                 z3="-1.788395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.407708"
                                 y3="-3.759508"
                                 z3="-0.649297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.792829"
                                 y3="-2.734605"
                                 z3="-0.03993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.588831"
                                 y3="-2.480696"
                                 z3="1.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.005079"
                                 y3="0.297142"
                                 z3="2.073683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.402165"
                                 y3="-0.821574"
                                 z3="2.268693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.627012"
                                 y3="0.949123"
                                 z3="2.430854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.306853"
                                 y3="1.073437"
                                 z3="0.673249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.255068"
                                 y3="-0.655989"
                                 z3="0.202278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.868845"
                                 y3="0.627882"
                                 z3="-1.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.760975"
                                 y3="3.122589"
                                 z3="-0.605374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.606113"
                                 y3="1.641105"
                                 z3="0.303633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.169941"
                                 y3="-1.823226"
                                 z3="0.958804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.017636 0.000000 3.184157 5.914729 0.000000 3.144387 5.072536 1.490214 0.000000 4.686681 5.246804 2.549793 1.564822 0.000000 5.374172 4.386492 3.852450 2.592273 1.538659 0.000000 2.830673 3.769653 2.469196 1.536656 2.600938 2.860125 0.000000 5.379617 2.953113 4.093429 3.018600 2.511071 1.544290 2.561254 0.000000 4.137190 2.483797 3.573663 2.592066 2.946116 2.523883 1.426380 1.525694 0.000000 1.831351 4.191282 3.060402 2.563014 3.915880 4.218694 1.416504 3.837036 2.431949 0.000000 4.612099 1.409255 4.707869 3.884801 4.368872 3.800506 2.460364 2.556080 1.423037 2.783694 0.000000 4.183383 5.715320 1.468138 2.517720 3.127490 4.261876 3.036339 4.117101 3.711959 3.688863 4.694078 0.000000 3.874997 7.331151 1.467771 2.489437 3.181133 4.676622 3.781381 5.261967 4.927523 4.277783 6.125797 2.465588 0.000000 2.762333 3.685620 4.344764 3.875305 5.077677 5.089403 2.478846 4.362281 2.841611 1.407288 2.429915 4.694807 5.623389 0.000000 4.086026 2.388646 5.029921 4.396537 5.262485 4.924560 2.862488 3.860394 2.472373 2.428927 1.409498 5.119072 6.426334 1.407806 0.000000 2.817691 5.761843 2.075279 1.109410 2.183974 3.110051 2.135629 3.802241 3.321690 2.757295 4.517998 3.407860 2.569287 4.125135 4.850518 0.000000 5.110152 6.268487 3.016190 2.193042 1.105442 2.187892 3.474032 3.483723 3.966565 4.661478 5.382145 3.811276 3.141964 5.912294 6.216840 2.339936 0.000000 5.278506 5.441512 2.602607 2.189831 1.108286 2.156645 3.139569 2.734937 3.319197 4.456578 4.683536 2.667691 3.216695 5.554579 5.646001 3.032168 1.775552 0.000000 5.206696 4.554458 4.303170 2.862097 2.188456 1.107589 2.984982 2.177495 2.779011 4.150824 3.911684 4.976251 5.063643 4.980425 4.890186 3.016856 2.548049 3.086170 0.000000 6.449013 5.015824 4.675372 3.547146 2.184264 1.106738 3.946415 2.189178 3.486357 5.319624 4.668615 4.957379 5.337327 6.160010 5.891481 4.036696 2.513363 2.490783 1.785088 0.000000 6.165823 2.615523 5.181284 4.031660 3.472503 2.172162 3.414402 1.111172 2.177307 4.537665 2.698028 5.204333 6.342398 4.818921 4.065517 4.695279 4.328688 3.741694 2.491180 2.502822 0.000000 5.931728 3.294447 4.159775 3.416442 2.770205 2.176013 3.138605 1.110605 2.189223 4.416673 3.082440 3.813901 5.313178 4.934449 4.389272 4.372486 3.770019 2.527352 3.089359 2.498447 1.783925 0.000000 4.127809 4.765909 2.116166 2.702730 3.370757 4.155499 2.625775 3.623380 3.030652 3.225774 3.799366 1.104093 3.409123 3.982902 4.219463 3.694619 4.271446 2.988287 4.858896 4.922183 4.635422 3.306447 0.000000 5.191775 6.018017 2.188027 2.976459 3.006098 4.129792 3.683365 4.089453 4.096386 4.589723 5.175504 1.120727 2.837350 5.588971 5.833050 3.917891 3.618445 2.196786 5.010694 4.596083 5.156297 3.568335 1.800390 0.000000 4.445397 6.537910 2.106561 3.435099 4.170551 5.360996 3.905379 5.188999 4.667024 4.261760 5.502644 1.105796 2.696345 5.183791 5.732993 4.169533 4.744258 3.694512 6.044449 6.048458 6.261759 4.847237 1.784185 1.792267 0.000000 4.200792 7.986135 2.110408 3.422553 4.201687 5.688388 4.519964 6.126785 5.682294 4.804874 6.768519 2.679143 1.106024 6.059997 6.937824 3.541173 4.218811 4.084659 6.118599 6.349001 7.226059 6.077350 3.669545 3.124795 2.434439 0.000000 4.899906 7.716918 2.184414 2.921003 3.034596 4.569972 4.365571 5.337143 5.320679 5.111895 6.624914 2.857948 1.119836 6.462454 7.120198 3.081779 2.763493 2.887674 5.065792 5.015894 6.399716 5.281496 3.869502 2.780421 3.192726 1.793156 0.000000 3.547000 7.673771 2.113325 2.673156 3.490116 4.892134 3.951072 5.635016 5.220572 4.280789 6.401330 3.405705 1.105559 5.664507 6.597693 2.268941 3.251458 3.834350 5.043084 5.599274 6.654562 5.882659 4.214257 3.865028 3.663089 1.786383 1.801029 0.000000 2.858526 4.564380 5.047265 4.734858 6.046802 6.133675 3.461317 5.454126 3.934659 2.173046 3.427203 5.436910 6.216146 1.093398 2.177884 4.843530 6.818394 6.537602 5.960469 7.215842 5.884510 6.018260 4.776144 6.414703 5.761689 6.530883 7.150016 6.170446 0.000000 4.949274 2.578759 6.079008 5.489137 6.319462 5.882813 3.955445 4.719651 3.453378 3.431790 2.165819 6.077702 7.480534 2.187398 1.093283 5.928997 7.284969 6.669459 5.823622 6.795988 4.748986 5.195389 5.118828 6.784221 6.622368 7.941907 8.190548 7.655186 2.534881 0.000000 6.490375 0.989232 5.946440 5.049703 4.926424 3.921751 3.958897 2.459404 2.545411 4.671858 1.991415 5.690411 7.309950 4.415032 3.234745 5.803175 5.928567 5.038716 4.213178 4.374328 1.929901 2.679586 4.813492 5.810979 6.592231 8.023381 7.554173 7.706527 5.375214 3.552617 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16ClNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.287893"
                                 y3="2.522534"
                                 z3="-0.670581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.780736"
                                 y3="-0.474076"
                                 z3="0.570903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.13003"
                                 y3="-0.263445"
                                 z3="0.620922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.181164"
                                 y3="-0.613851"
                                 z3="-0.47343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.027942"
                                 y3="-2.156914"
                                 z3="-0.68354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.359638"
                                 y3="-2.564468"
                                 z3="-1.208891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.149347"
                                 y3="0.120909"
                                 z3="-0.247203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.436828"
                                 y3="-2.092881"
                                 z3="-0.207843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.371054"
                                 y3="-0.579984"
                                 z3="-0.021944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.192513"
                                 y3="1.536696"
                                 z3="-0.234266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.548299"
                                 y3="0.152591"
                                 z3="0.298158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.754978"
                                 y3="-0.682538"
                                 z3="1.977067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.545198"
                                 y3="-0.475636"
                                 z3="0.294382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.36229"
                                 y3="2.260341"
                                 z3="0.063087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.549579"
                                 y3="1.561072"
                                 z3="0.351675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.628757"
                                 y3="-0.180045"
                                 z3="-1.391179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.821984"
                                 y3="-2.511852"
                                 z3="-1.365828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.190956"
                                 y3="-2.667578"
                                 z3="0.286484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.551632"
                                 y3="-2.102945"
                                 z3="-2.197268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.412513"
                                 y3="-3.662208"
                                 z3="-1.33943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.43544"
                                 y3="-2.391542"
                                 z3="-0.592912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.291964"
                                 y3="-2.62466"
                                 z3="0.75635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.705183"
                                 y3="-0.406517"
                                 z3="2.178966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.870155"
                                 y3="-1.779193"
                                 z3="2.177339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.38932"
                                 y3="-0.147999"
                                 z3="2.708274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.17551"
                                 y3="0.011165"
                                 z3="1.061859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.853612"
                                 y3="-1.550902"
                                 z3="0.242263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.776006"
                                 y3="-0.005396"
                                 z3="-0.6792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.34613"
                                 y3="3.353616"
                                 z3="0.065895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.476344"
                                 y3="2.08652"
                                 z3="0.597193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.694368"
                                 y3="-1.458835"
                                 z3="0.533886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,6,8,5,14,15,9,10,4,11,7,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:31ClONCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7s8;s1s7;s2s9;s3;s3;s10;s11s14;s4;s5;s5;s6;s6;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6726600 0.4901156 0.3341891</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= 8001 NPrTT= 39702 LenC2= 7494 LenP2D= 24957.</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= 190 RedAO= T EigKep= 3.79D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31.</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">-1055.73482164552</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80865318475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073831539236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.99986394987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191210765111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.99815817824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001705771628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00668086051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008522682269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00872856145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002047700944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00876982438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041262931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00878027852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010454134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869728208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082996431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869751048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869754929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869768674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869769704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869769737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.00869769741</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">-1056.00869769740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1056.00869770</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.051669361699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.767146020838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.515993271821e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168243313.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129888 IEndB=      129888 NGot=  4160749568 MDV=  3995990096</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3995990096 LenY=  3995953555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 4160749064 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=168122576.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 2.94D+02 9.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 7.32D+01 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 3.04D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 1.78D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 1.84D-08 1.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 1.49D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 9.90D-16 2.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 435 with 96 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 144.88 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">176.487 -4.617 159.637 9.874 1.945 98.526</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">317.433 -23.151 290.495 35.260 -3.439 162.940</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">PT1391.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T16:15:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.68777 -18.79398 -13.98153 -9.96740 -9.95300 -9.93534 -9.92328 -9.92295 -9.91883 -9.91286 -9.90765 -9.90627 -9.90596 -9.90525 -9.89611 -9.16677 -6.99252 -6.97901 -6.97828 -0.97183 -0.83679 -0.79910 -0.76035 -0.73609 -0.68508 -0.68093 -0.64716 -0.63312 -0.59634 -0.56876 -0.54666 -0.52907 -0.50109 -0.49086 -0.44227 -0.43702 -0.42095 -0.41517 -0.40887 -0.39324 -0.38931 -0.37572 -0.35782 -0.35402 -0.35224 -0.34398 -0.33606 -0.33475 -0.32587 -0.31841 -0.31186 -0.31049 -0.30084 -0.28901 -0.28237 -0.25845 -0.25268 -0.22401 -0.19069 -0.14859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.04464 -0.03021 -0.00323 0.02631 0.07101 0.08086 0.09029 0.10316 0.11028 0.11386 0.11417 0.11851 0.13704 0.14007 0.14806 0.15036 0.15306 0.16183 0.16669 0.17227 0.18064 0.18230 0.19183 0.19582 0.20454 0.20868 0.21408 0.22485 0.23500 0.24399 0.25299 0.26710 0.27565 0.28125 0.29369 0.29934 0.30862 0.32344 0.32848 0.33694 0.34617 0.35083 0.35569 0.36575 0.37094 0.37847 0.38283 0.38643 0.40407 0.40872 0.41215 0.42268 0.42518 0.43674 0.44686 0.46224 0.48044 0.48092 0.49729 0.50539 0.52276 0.53031 0.54313 0.55396 0.58392 0.59289 0.61257 0.62900 0.63284 0.67109 0.67955 0.71664 0.72813 0.74660 0.76372 0.79018 0.80856 0.85314 0.86956 0.89051 0.89830 0.90347 0.92749 0.94272 0.95091 0.96397 0.98638 0.99772 1.01386 1.01989 1.03672 1.04885 1.08291 1.10179 1.11526 1.12796 1.13920 1.14534 1.16495 1.18193 1.19228 1.21430 1.22926 1.24581 1.28207 1.36227 1.39415 1.41048 1.47480 1.53742 1.72094 5.90623 5.93311 5.96151 8.87999 22.30533 22.53008 22.55369 22.56872 22.59588 22.61086 22.63183 22.66341 22.68193 22.70428 22.71543 22.80549 31.54316 41.51901 217.78898</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.056816 -0.423468 -0.074666 -0.185722 -0.466053 -0.412773 0.468665 -0.563721 0.142522 -0.339434 0.091757 -0.640568 -0.633152 -0.226931 -0.377268 0.242014 0.227089 0.209562 0.216124 0.206840 0.200905 0.237884 0.245705 0.179156 0.226044 0.221463 0.191456 0.227559 0.254995 0.255507 0.355321</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.056816 -0.068147 -0.074666 0.056293 -0.029401 0.010191 0.468665 -0.124932 0.142522 -0.339434 0.091757 0.010337 0.007327 0.028064 -0.121761</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.97856297e-02 -1.42661930e+00 -3.68752438e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76486784e+02 -4.61720977e+00 1.59636517e+02 9.87408362e+00 1.94546782e+00 9.85264199e+01</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">-10.6394 0.0014 0.0023 0.0026 1.0612 7.0535 42.7637 58.5993 76.4269</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">42.6448 58.4579 76.4104 113.0599 131.2730 166.0282 205.8862 216.2122 238.4310 276.2410 290.1409 295.6089 305.3434 318.1247 339.7247 361.1255 372.7645 423.9507 443.8339 479.7860 513.6894 528.8562 559.9409 586.9303 644.8769 678.8702 758.4140 796.3776 815.4713 818.8091 876.7658 883.5065 910.5690 942.1853 952.2134 1023.9772 1034.7078 1048.6526 1069.5861 1088.3084 1100.2896 1118.6851 1134.5074 1137.2960 1142.6854 1174.5087 1180.3274 1198.3106 1216.9854 1264.3005 1269.3097 1288.4682 1312.0360 1323.5065 1331.2450 1352.5698 1353.0571 1383.4019 1419.3258 1425.2497 1436.7612 1440.1879 1454.5750 1457.1689 1466.9128 1472.4667 1474.1105 1483.2950 1494.7373 1581.7664 1608.6892 2837.1093 2854.3204 2937.4920 2972.0819 2978.6446 2981.9174 2993.8379 3003.4629 3010.3018 3041.8776 3051.3955 3064.4167 3073.7332 3161.2245 3181.9955 3577.4071</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.5610 2.5512 3.4838 6.3186 3.1506 3.7457 1.2728 1.6699 1.4346 3.6348 2.9293 2.0750 1.9798 3.7670 2.0857 4.1616 5.4621 3.0847 3.6305 3.3388 3.6806 3.8506 3.0949 4.4321 4.8185 3.8221 5.6742 3.7161 1.5881 2.4152 3.1233 1.7369 2.3950 1.3405 2.7358 2.3562 2.3208 1.5646 1.9254 1.2795 2.1827 2.3280 1.3984 1.3490 1.2404 1.8230 1.6211 2.2613 2.0679 1.4269 2.0412 2.2270 1.4424 1.5621 1.4029 1.4563 1.5796 3.5194 1.1385 3.7759 2.8147 1.1922 1.0981 1.1127 1.0743 1.0847 1.0843 1.0607 1.0548 7.5421 7.2680 1.0581 1.0581 1.0583 1.0834 1.0841 1.0635 1.0756 1.0715 1.0702 1.0987 1.1038 1.1004 1.0997 1.0885 1.0977 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0038 0.0051 0.0120 0.0476 0.0320 0.0608 0.0318 0.0460 0.0481 0.1634 0.1453 0.1068 0.1088 0.2246 0.1418 0.3198 0.4472 0.3267 0.4214 0.4528 0.5722 0.6345 0.5717 0.8996 1.1806 1.0378 1.9229 1.3886 0.6222 0.9541 1.4146 0.7988 1.1700 0.7011 1.4615 1.4556 1.4639 1.0137 1.2978 0.8929 1.5569 1.7165 1.0605 1.0280 0.9543 1.4817 1.3307 1.9132 1.8045 1.3438 1.9377 2.1783 1.4630 1.6122 1.4649 1.5697 1.7039 3.9684 1.3513 4.5191 3.4234 1.4570 1.3688 1.3921 1.3620 1.3856 1.3882 1.3750 1.3885 11.1180 11.0817 5.0179 5.0789 5.3804 5.6385 5.6670 5.5714 5.6803 5.6950 5.7140 5.9898 6.0555 6.0883 6.1213 6.4090 6.5481 8.0320</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0404 0.3009 0.0634 0.2495 0.2014 1.9077 0.3494 1.3300 1.4938 8.6358 13.2849 10.1868 44.2379 23.6377 38.8521 6.0129 6.1051 2.6235 4.0825 5.3331 10.3667 0.3637 12.0032 3.5302 17.7561 7.5061 4.2708 15.8695 36.9857 16.1581 17.6216 6.2971 6.7011 0.0782 17.9535 28.6747 25.6219 10.7781 12.0389 9.8071 0.3907 25.5297 12.0720 150.1311 10.7822 56.1506 5.0187 26.3348 40.2814 3.2151 5.7325 2.2478 4.3388 12.9473 4.4730 11.5225 1.9604 11.3822 8.5682 9.2635 120.5006 2.6841 5.9067 11.2508 11.5521 19.1695 1.7028 6.6521 8.2027 15.6104 0.1874 78.2843 195.0787 41.8606 11.2699 8.9515 39.1081 66.5538 42.2298 37.8642 47.7802 47.6299 32.7904 32.9158 1.7110 5.4845 27.2568</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">17 8 7 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</array>
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   </module>
</module>
