<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.15403"
                        y3="-1.01796"
                        z3="1.95552"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.22521"
                        y3="0.80253"
                        z3="-1.93822"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.67378"
                        y3="-2.68217"
                        z3="0.54831"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.81092"
                        y3="-1.78568"
                        z3="1.40249"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.54198"
                        y3="0.25372"
                        z3="0.16847"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.85246"
                        y3="0.68556"
                        z3="-0.20573"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.53397"
                        y3="-0.33087"
                        z3="0.48147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.93971"
                        y3="0.13801"
                        z3="-0.11594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4545"
                        y3="0.56779"
                        z3="-0.76704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.51337"
                        y3="1.89176"
                        z3="-0.48005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.87098"
                        y3="-0.14614"
                        z3="0.86687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.83666"
                        y3="2.08331"
                        z3="-0.07153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76411"
                        y3="-0.34465"
                        z3="0.92446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49846"
                        y3="0.50489"
                        z3="-1.35341"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.51796"
                        y3="1.06246"
                        z3="0.59715"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.13253"
                        y3="-0.43296"
                        z3="0.68745"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.87666"
                        y3="0.3972"
                        z3="-1.54708"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.87909"
                        y3="-1.61099"
                        z3="0.85491"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.7139"
                        y3="-0.07059"
                        z3="-0.52898"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2550"
                        y3="-0.05336"
                        z3="1.11495"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99068"
                        y3="2.67876"
                        z3="-1.03228"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.40398"
                        y3="-0.95506"
                        z3="1.37316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.33893"
                        y3="3.02834"
                        z3="-0.28564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.34691"
                        y3="-0.64938"
                        z3="1.88358"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.85777"
                        y3="0.86682"
                        z3="-2.1652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.5552"
                        y3="1.20436"
                        z3="0.90355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.30621"
                        y3="0.6825"
                        z3="-2.50886"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.78797"
                        y3="-0.15251"
                        z3="-0.68081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.25026"
                        y3="-3.55388"
                        z3="0.79795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C14H10ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.60769999999985</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/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/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-5010.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=000221873.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221873</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">16 9 18 29 18 8 9 20 7 9 10 11 18 13 14 12 21 15 22 15 23 16 24 17 25 26 19 19 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7302 1.2163 1.3686 1.0008 1.213 1.4311 1.4024 1.0356 1.4035 1.511 1.4025 1.4037 1.4856 1.4125 1.4065 1.3981 1.0943 1.3972 1.0931 1.3976 1.0914 1.3916 1.0894 1.3959 1.0957 1.0908 1.3961 1.3987 1.0913 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">18 8 8 9 7 7 9 6 6 11 5 5 13 2 2 5 6 6 12 7 7 15 10 10 15 8 8 16 8 8 17 11 11 12 1 1 13 14 14 19 3 3 4 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">29 9 20 20 9 10 10 11 18 18 13 14 14 5 6 6 12 21 21 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 13 19 19 19 27 27 4 7 7 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">112.3423 125.4169 115.361 118.6313 125.077 119.3269 115.4902 120.109 122.2125 117.6633 116.8277 122.8057 120.3547 123.4776 121.1351 115.279 120.4447 119.4809 120.0667 120.127 119.62 120.2519 120.0732 119.7937 120.13 118.0457 121.3696 120.5822 119.6157 120.381 120.0019 119.8986 119.9091 120.1912 118.5015 118.7177 122.7807 121.0517 119.3889 119.5593 119.9837 111.2326 128.7384 118.1495 120.8794 120.9709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">29 29 9 9 20 20 8 8 20 20 9 9 10 10 7 7 10 10 7 7 9 9 6 6 18 18 6 6 11 11 5 5 14 14 5 5 13 13 6 6 21 21 7 7 22 22 10 10 23 23 8 8 24 24 8 8 25 25 1 1 13 13 14 14 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">18 18 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">4 7 13 14 13 14 2 6 2 6 11 18 11 18 2 5 2 5 12 21 12 21 15 22 15 22 3 4 3 4 16 24 16 24 17 25 17 25 15 23 15 23 12 26 12 26 11 26 11 26 1 19 1 19 19 27 19 27 17 28 17 28 16 28 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-1.9222 -179.6807 -172.5231 8.7324 -1.5026 179.753 -1.37 -177.6181 -172.1232 11.6286 -174.9461 6.5048 1.1358 -177.4133 125.3862 -58.2698 -50.8297 125.5143 0.1428 -178.8491 176.591 -2.4009 -1.5843 178.0381 177.0297 -3.3479 -133.8205 48.6688 47.5966 -129.9141 -178.2887 2.2725 0.4883 -178.9505 178.3211 -2.1099 -0.3805 179.1885 -0.9825 179.6539 178.0035 -1.3601 0.7426 -179.6344 -178.8775 0.7456 0.5369 -179.0851 179.8984 0.2764 179.8097 -0.2309 -0.747 179.2125 0.0015 179.9749 -179.5692 0.4043 179.8233 -0.0205 -0.136 -179.9799 0.2531 -179.9032 -179.7204 0.1234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 49256 LenC2= 8275 LenP2D= 26905.</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= 218 RedAO= T EigKep= 6.56D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 16 out of a maximum of 152</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="81">0.00225 0.00630 0.01185 0.01496 0.01710 0.01774 0.01797 0.01984 0.02063 0.02066 0.02075 0.02084 0.02090 0.02097 0.02108 0.02113 0.02119 0.02123 0.02131 0.02147 0.02160 0.02173 0.02298 0.04522 0.05840 0.07178 0.15655 0.15925 0.15965 0.15992 0.16000 0.16001 0.16004 0.16006 0.16082 0.16638 0.21882 0.21982 0.22124 0.22816 0.23312 0.23971 0.24112 0.24694 0.24987 0.25149 0.25277 0.25899 0.28912 0.29831 0.33817 0.34089 0.34329 0.34649 0.34664 0.34705 0.34753 0.34929 0.35072 0.35262 0.37906 0.40949 0.41276 0.41604 0.41933 0.42356 0.44280 0.44745 0.45302 0.45480 0.45718 0.45937 0.46181 0.46474 0.47444 0.48148 0.51388 0.62211 0.86208 0.97858 1.61134</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85223155D-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">0.00078406 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">3.45494 2.40989 2.63198 1.88078 2.39219 2.68266 2.60756 1.96733 2.73123 2.91234 2.68797 2.69888 2.81585 2.69370 2.68848 2.65855 2.06685 2.65367 2.06402 2.66777 2.06940 2.64873 2.06872 2.66676 2.06030 2.06850 2.66172 2.67204 2.06990 2.06576 1.89666 2.22763 2.01983 2.03416 2.29891 2.04269 1.93998 2.08177 2.19858 2.00270 2.02227 2.17151 2.08940 2.14804 2.06324 2.07131 2.14547 2.03040 2.10703 2.12922 2.06089 2.09306 2.08942 2.08965 2.10407 2.07743 2.10277 2.10299 2.08147 2.08138 2.12033 2.07739 2.09530 2.11049 2.06707 2.07651 2.13960 2.12638 2.07924 2.07756 2.07093 1.97653 2.23531 2.05209 2.11014 2.12096 0.01044 -3.10256 -3.11744 0.02801 -0.03838 3.10707 -0.01417 -3.11810 -3.09279 0.08647 -3.06003 0.10041 0.01437 -3.10837 2.79906 -0.37835 -0.27836 2.82741 0.01049 -3.10523 3.09832 -0.01740 -0.02888 3.11942 3.09591 -0.03897 -2.82944 0.34402 0.33026 -2.77946 -3.13410 0.01038 0.00382 -3.13488 3.13478 -0.00929 -0.00282 3.13630 -0.02182 3.12910 3.09281 -0.03947 0.01780 -3.12774 -3.13062 0.00701 0.00738 -3.13023 3.13957 0.00197 3.13992 -0.00243 -0.00456 3.13627 0.00035 3.14156 -3.13871 0.00250 3.14082 -0.00031 -0.00001 -3.14113 0.00107 -3.14099 -3.14014 0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00005 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00007 -0.00008 -0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00003 0.00011 0.00020 0.00020 0.00025 0.00025 -0.00012 -0.00013 -0.00017 -0.00018 -0.00019 -0.00016 -0.00007 -0.00004 0.00045 0.00047 0.00034 0.00035 0.00007 0.00002 0.00017 0.00012 0.00003 0.00005 0.00001 0.00003 -0.00018 -0.00009 -0.00015 -0.00006 0.00007 0.00003 0.00007 0.00002 -0.00006 -0.00014 -0.00006 -0.00014 -0.00003 0.00001 0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00010 0.00008 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00017 0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00003 -0.00009 0.00000 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00006 -0.00004 -0.00011 0.00016 0.00000 0.00001 -0.00002 -0.00002 -0.00006 0.00007 -0.00001 -0.00003 0.00004 0.00006 -0.00009 0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00009 -0.00003 0.00003 0.00000 0.00020 0.00033 0.00068 0.00077 0.00085 0.00094 -0.00038 -0.00009 -0.00054 -0.00025 0.00003 0.00022 -0.00017 0.00003 0.00005 -0.00021 0.00024 -0.00002 0.00019 0.00008 0.00003 -0.00008 0.00007 0.00003 -0.00011 -0.00015 0.00017 0.00031 0.00036 0.00050 0.00009 0.00018 0.00000 0.00009 -0.00009 -0.00016 0.00001 -0.00006 -0.00009 -0.00015 0.00002 -0.00004 0.00003 -0.00005 0.00007 -0.00001 -0.00002 0.00006 0.00004 0.00012 0.00007 0.00002 -0.00002 -0.00007 -0.00004 0.00008 0.00003 0.00014 -0.00010 -0.00008 -0.00005 -0.00003 0.00006 0.00004 -0.00005 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00021 0.00007 -0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00000 -0.00008 0.00001 -0.00003 0.00003 -0.00003 -0.00006 -0.00003 0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00014 -0.00002 -0.00009 0.00013 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00005 0.00004 -0.00005 0.00000 0.00000 -0.00005 0.00006 0.00002 -0.00009 0.00007 -0.00001 -0.00003 0.00003 -0.00009 0.00006 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00006 -0.00003 0.00008 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00004 0.00000 0.00023 0.00044 0.00088 0.00097 0.00109 0.00119 -0.00049 -0.00022 -0.00070 -0.00043 -0.00016 0.00006 -0.00025 -0.00002 0.00051 0.00025 0.00059 0.00033 0.00026 0.00010 0.00020 0.00004 0.00010 0.00008 -0.00010 -0.00012 -0.00001 0.00022 0.00021 0.00044 0.00016 0.00021 0.00007 0.00012 -0.00015 -0.00030 -0.00005 -0.00020 -0.00012 -0.00014 0.00004 0.00002 0.00004 -0.00007 0.00007 -0.00005 -0.00004 0.00008 -0.00002 0.00010 0.00005 -0.00002 0.00000 -0.00007 -0.00002 0.00007 0.00013 0.00022 -0.00011 -0.00007 -0.00005 0.00000 0.00007 0.00002 -0.00003 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">3.45515 2.40995 2.63196 1.88078 2.39221 2.68262 2.60759 1.96731 2.73123 2.91226 2.68798 2.69885 2.81589 2.69367 2.68842 2.65852 2.06686 2.65361 2.06406 2.66779 2.06941 2.64872 2.06875 2.66675 2.06033 2.06850 2.66168 2.67203 2.06990 2.06578 1.89680 2.22761 2.01974 2.03429 2.29894 2.04268 1.93995 2.08176 2.19859 2.00270 2.02222 2.17151 2.08945 2.14808 2.06320 2.07131 2.14547 2.03034 2.10709 2.12924 2.06080 2.09312 2.08942 2.08963 2.10410 2.07734 2.10283 2.10301 2.08148 2.08134 2.12037 2.07739 2.09526 2.11054 2.06701 2.07649 2.13968 2.12637 2.07925 2.07757 2.07096 1.97653 2.23527 2.05205 2.11018 2.12095 0.01068 -3.10212 -3.11657 0.02898 -0.03729 3.10826 -0.01466 -3.11832 -3.09349 0.08604 -3.06020 0.10048 0.01412 -3.10839 2.79957 -0.37810 -0.27778 2.82774 0.01075 -3.10513 3.09852 -0.01736 -0.02878 3.11950 3.09581 -0.03909 -2.82945 0.34424 0.33047 -2.77903 -3.13394 0.01059 0.00389 -3.13476 3.13463 -0.00959 -0.00287 3.13611 -0.02193 3.12896 3.09285 -0.03944 0.01785 -3.12782 -3.13056 0.00696 0.00734 -3.13015 3.13955 0.00206 3.13997 -0.00245 -0.00456 3.13620 0.00033 -3.14155 -3.13858 0.00272 3.14071 -0.00037 -0.00005 -3.14113 0.00114 -3.14097 -3.14017 0.00091</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">0.000046 0.000012 0.003204 0.000784</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">-5.966563e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">16 9 18 29 18 8 9 20 7 9 10 11 18 13 14 12 21 15 22 15 23 16 24 17 25 26 19 19 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8283 1.2753 1.3928 0.9953 1.2659 1.4196 1.3799 1.0411 1.4453 1.5411 1.4224 1.4282 1.4901 1.4254 1.4227 1.4068 1.0937 1.4043 1.0922 1.4117 1.0951 1.4016 1.0947 1.4112 1.0903 1.0946 1.4085 1.414 1.0953 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">18 8 8 9 7 7 9 6 6 11 5 5 13 2 2 5 6 6 12 7 7 15 10 10 15 8 8 16 8 8 17 11 11 12 1 1 13 14 14 19 3 3 4 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">29 9 20 20 9 10 10 11 18 18 13 14 14 5 6 6 12 21 21 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 13 19 19 19 27 27 4 7 7 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">108.6708 127.6338 115.7278 116.549 131.7179 117.0372 111.1526 119.2765 125.9693 114.7463 115.8675 124.4182 119.714 123.0736 118.2152 118.6773 122.9263 116.3332 120.7237 121.9953 118.0803 119.9233 119.7151 119.7283 120.5544 119.0279 120.4797 120.4922 119.2593 119.2544 121.4861 119.0255 120.0517 120.9224 118.4345 118.9755 122.59 121.8325 119.1319 119.0356 118.6558 113.2466 128.0736 117.576 120.9022 121.5218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">29 29 9 9 20 20 8 8 20 20 9 9 10 10 7 7 10 10 7 7 9 9 6 6 18 18 6 6 11 11 5 5 14 14 5 5 13 13 6 6 21 21 7 7 22 22 10 10 23 23 8 8 24 24 8 8 25 25 1 1 13 13 14 14 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">18 18 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">4 7 13 14 13 14 2 6 2 6 11 18 11 18 2 5 2 5 12 21 12 21 15 22 15 22 3 4 3 4 16 24 16 24 17 25 17 25 15 23 15 23 12 26 12 26 11 26 11 26 1 19 1 19 19 27 19 27 17 28 17 28 16 28 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">0.5985 -177.7637 -178.6164 1.6048 -2.1992 178.022 -0.8118 -178.6538 -177.2036 4.9544 -175.327 5.7531 0.8232 -178.0966 160.3744 -21.6777 -15.9491 161.9988 0.6012 -177.9166 177.5209 -0.9969 -1.6549 178.7297 177.3825 -2.2329 -162.1148 19.711 18.9226 -159.2516 -179.5709 0.5947 0.219 -179.6154 179.6095 -0.5323 -0.1613 179.6969 -1.2499 179.2841 177.2048 -2.2612 1.02 -179.2065 -179.3715 0.4019 0.4226 -179.3488 179.8841 0.1127 179.9042 -0.1393 -0.2614 179.6951 0.0199 -180.0018 -179.8351 0.1433 179.9558 -0.0175 -0.0004 -179.9738 0.0614 -179.9655 -179.917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.154027"
                                 y3="-1.017956"
                                 z3="1.955522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.22521"
                                 y3="0.802532"
                                 z3="-1.938217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.673777"
                                 y3="-2.682174"
                                 z3="0.548306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.810915"
                                 y3="-1.785683"
                                 z3="1.402491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.541975"
                                 y3="0.253715"
                                 z3="0.168472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.852458"
                                 y3="0.685564"
                                 z3="-0.205733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.533973"
                                 y3="-0.330873"
                                 z3="0.481474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.939712"
                                 y3="0.138009"
                                 z3="-0.115942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.454495"
                                 y3="0.567789"
                                 z3="-0.767037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.513371"
                                 y3="1.891758"
                                 z3="-0.480053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.870983"
                                 y3="-0.146142"
                                 z3="0.866871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.836661"
                                 y3="2.083305"
                                 z3="-0.07153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.764111"
                                 y3="-0.344647"
                                 z3="0.924457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.498461"
                                 y3="0.504894"
                                 z3="-1.353414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.517958"
                                 y3="1.062461"
                                 z3="0.597146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.13253"
                                 y3="-0.432963"
                                 z3="0.687445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.876655"
                                 y3="0.3972"
                                 z3="-1.547083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.879088"
                                 y3="-1.610987"
                                 z3="0.85491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.713898"
                                 y3="-0.070586"
                                 z3="-0.528976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2550"
                                 y3="-0.053364"
                                 z3="1.11495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.990679"
                                 y3="2.678758"
                                 z3="-1.032284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.403976"
                                 y3="-0.955063"
                                 z3="1.373164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.33893"
                                 y3="3.028338"
                                 z3="-0.285642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.346908"
                                 y3="-0.649379"
                                 z3="1.883578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.857769"
                                 y3="0.86682"
                                 z3="-2.1652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.555202"
                                 y3="1.204364"
                                 z3="0.903549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.306214"
                                 y3="0.682504"
                                 z3="-2.508858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.787972"
                                 y3="-0.152511"
                                 z3="-0.680814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.250255"
                                 y3="-3.553884"
                                 z3="0.797948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.60769999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7033405 0.1661778 0.1463337</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <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>
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                        <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>
                     </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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8732 0.0863 1.4675</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1428</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.5217 -105.2436 -120.2221</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5061 -12.9377 -2.2616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8074 5.0855 -9.8930 0.5061 -12.9377 -2.2616</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-192.2848 -9.1337 -59.7497 -85.8723 41.4488 -41.9634 -31.3321 3.9732 -19.2642 10.1889</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6981.6620 -846.4936 -973.1730 221.1062 -434.6756 345.0065 199.1464 -132.8159 256.9862 -1365.9090 -1384.5604 -345.1323 48.7550 -44.8784 138.3062</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.125633"
                                 y3="-1.940792"
                                 z3="1.479706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.115721"
                                 y3="1.626197"
                                 z3="-1.610834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.811577"
                                 y3="-2.470969"
                                 z3="1.572263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.676843"
                                 y3="-1.649437"
                                 z3="1.536085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.59298"
                                 y3="0.11761"
                                 z3="0.024029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.838541"
                                 y3="0.726769"
                                 z3="-0.167675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.525303"
                                 y3="-0.286027"
                                 z3="0.601426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.989095"
                                 y3="0.099049"
                                 z3="-0.232467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.376634"
                                 y3="0.838418"
                                 z3="-0.642531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.622467"
                                 y3="1.806061"
                                 z3="-0.661475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.933191"
                                 y3="-0.168989"
                                 z3="0.810866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.003719"
                                 y3="1.920957"
                                 z3="-0.420316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.762218"
                                 y3="-0.765503"
                                 z3="0.596218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.632742"
                                 y3="0.875539"
                                 z3="-1.235863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.670321"
                                 y3="0.920971"
                                 z3="0.320383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.149478"
                                 y3="-0.828577"
                                 z3="0.406076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.031948"
                                 y3="0.778308"
                                 z3="-1.391516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.895886"
                                 y3="-1.474447"
                                 z3="1.243178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.815682"
                                 y3="-0.071314"
                                 z3="-0.57711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.261853"
                                 y3="-0.529029"
                                 z3="0.769707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.098177"
                                 y3="2.547197"
                                 z3="-1.27146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.435962"
                                 y3="-0.956241"
                                 z3="1.376928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.554407"
                                 y3="2.780758"
                                 z3="-0.816151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.279116"
                                 y3="-1.373301"
                                 z3="1.367973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.033539"
                                 y3="1.530565"
                                 z3="-1.868771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.746351"
                                 y3="0.985097"
                                 z3="0.510639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.525345"
                                 y3="1.377053"
                                 z3="-2.164716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.899389"
                                 y3="-0.142274"
                                 z3="-0.701739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.326617"
                                 y3="-3.211848"
                                 z3="2.026645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.60769999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.053130 0.000000 7.955435 5.846924 0.000000 5.810060 4.576870 2.287643 0.000000 5.186613 2.334709 4.548492 2.649759 0.000000 7.637373 2.420700 3.768250 3.146219 2.513985 0.000000 7.876957 3.789034 2.407997 2.479774 3.196874 1.445307 0.000000 4.114651 2.943184 5.736592 3.645848 1.419602 3.879308 4.606892 0.000000 6.519420 1.275257 4.667580 3.320530 1.379862 1.541144 2.725543 2.512269 0.000000 8.868856 2.686523 4.828906 4.533783 3.695928 1.422410 2.445647 4.936035 2.445497 0.000000 9.254670 4.864195 2.671490 3.649859 4.602986 2.479411 1.428184 6.019456 3.971942 2.790449 0.000000 10.092980 4.076854 4.967957 5.257692 4.957736 2.485540 2.846129 6.266455 3.791703 1.406846 2.426656 0.000000 2.783449 4.344403 5.910031 3.673123 2.410992 4.896671 5.309219 1.425443 3.736235 6.098324 6.725355 7.350395 0.000000 4.639023 2.873699 6.980351 5.001255 2.514441 4.599514 5.597348 1.422682 3.067534 5.367776 6.956408 6.767616 2.462986 0.000000 10.271048 4.997131 4.065389 4.902325 5.332500 2.880085 2.477282 6.732683 4.401110 2.437444 1.404260 1.411725 7.626461 7.467175 0.000000 1.828273 5.318436 7.246635 5.024351 3.699987 6.213265 6.699644 2.436284 4.936004 7.344400 8.119633 8.643927 1.401650 2.810776 8.992058 0.000000 4.102873 4.239125 8.134840 6.052892 3.777140 5.996923 6.935573 2.445002 4.472157 6.772775 8.318130 8.174400 2.818980 1.411190 8.870199 2.413965 0.000000 7.040962 4.574753 1.392783 1.265891 3.196158 2.615176 1.490086 4.443703 3.348637 3.862299 2.457993 4.328850 4.755953 5.672438 3.779824 6.137125 6.867003 0.000000 2.796697 5.316848 8.279688 6.092939 4.269458 6.714407 7.438086 2.852612 5.271816 7.671878 8.858826 9.042984 2.464815 2.468949 9.579894 1.408521 1.413984 7.094179 0.000000 5.114051 3.233348 3.723063 1.650394 1.041068 2.620567 2.802787 2.093370 2.066880 3.977465 4.210667 5.060997 2.517507 3.408260 5.160498 3.916067 4.538020 2.402879 4.770826 0.000000 8.938366 2.212136 5.811858 5.245401 3.850131 2.144694 3.423053 4.876344 2.505831 1.093730 3.883429 2.178924 6.171356 5.017699 3.434312 7.296791 6.381365 4.747415 7.425643 4.381698 0.000000 9.612699 5.853220 2.229615 3.825810 5.317306 3.459033 2.168226 6.707096 4.876182 3.882545 1.092232 3.419823 7.242905 7.755557 2.166826 8.641100 9.076256 2.595845 9.497067 4.756122 4.975266 0.000000 11.012137 4.654725 6.026825 6.339964 5.856095 3.466312 3.941060 7.095750 4.610490 2.169413 3.425507 1.095080 8.252500 7.447223 2.182648 9.501513 8.835516 5.423591 9.797450 6.055246 2.508968 4.334603 0.000000 2.904684 4.858551 5.211695 2.973585 2.621460 4.870688 4.985198 2.193931 3.998354 6.184861 6.352440 7.316018 1.094720 3.458655 7.392956 2.172607 3.913645 4.178091 3.451476 2.267171 6.441863 6.728022 8.289972 0.000000 5.729194 2.166795 7.164366 5.389957 2.766648 4.304977 5.494081 2.174559 2.791356 4.817869 6.758018 6.220845 3.446603 1.090264 7.078541 3.900984 2.187990 5.844203 3.460451 3.787132 4.296674 7.653313 6.787638 4.355371 0.000000 11.300440 6.051086 4.656645 5.804500 6.416887 3.974647 3.463978 7.821407 5.494104 3.436056 2.170161 2.186157 8.687213 8.559876 1.094600 10.061201 9.963738 4.627316 10.670321 6.201469 4.350311 2.497272 2.530909 8.408637 8.153884 0.000000 4.964902 4.680637 9.088604 7.065291 4.673360 6.701499 7.754291 3.435033 5.161064 7.316762 9.098965 8.722597 3.914322 2.167079 9.536457 3.408086 1.095343 7.808778 2.168537 5.515556 6.785145 9.914259 9.286061 5.008980 2.514010 10.621624 0.000000 2.931223 6.335258 9.299184 7.108180 5.362113 7.804871 8.526098 3.945738 6.352458 8.741834 9.948282 10.119667 3.451803 3.462977 10.672113 2.181847 2.193308 8.143936 1.093155 5.839224 8.456885 10.573687 10.855370 4.348047 4.370944 11.762826 2.517271 0.000000 7.579627 6.444067 0.995264 2.324550 4.860022 4.534971 3.260546 5.889906 5.227963 5.700257 3.649410 5.928405 5.824686 7.207353 5.048215 7.088443 8.248425 1.953948 8.225262 3.934157 6.640503 3.155825 6.996847 5.002687 7.528328 5.622028 9.250671 9.194212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6755295 0.1667374 0.1352917</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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 49256 LenC2= 8201 LenP2D= 26597.</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= 218 RedAO= T EigKep= 6.62D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29.</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">-1278.48642600697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.37776959875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108656408228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.70916843799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331398839245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.75391127455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044742836556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86294131189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109030037346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86711321324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004171901348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86818734814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001074134895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86843080086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243452722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86847549334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044692480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855340114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077907806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855313161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000269531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855369564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000564030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855380588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855385331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855385665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855385674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855385675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86855385676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1278.86855386</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274669322086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.840739985716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.869232499065e+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=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   402653184 MDV=   117565133</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565133 LenY=   117517168</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.52385036e+00 3.39566193e-02 5.77365168e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026360348 -0.015244477 0.032909274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008194133 0.017346975 -0.071172241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019975081 -0.021143043 -0.008683293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062352634 -0.001351705 0.031656749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005328730 0.000281976 0.000520542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012879460 0.004541588 -0.000039841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212689 -0.007614410 0.004198203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017890345 0.000708100 0.007634754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003071451 -0.016663562 0.070528985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609914 0.008288750 -0.006697563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008508674 -0.006292760 0.003809787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002730040 0.011359603 -0.003390916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005058433 0.001209542 -0.002039364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007430085 0.006797141 -0.015693907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010985708 -0.001424185 0.004750518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012441742 0.007008407 -0.014872367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004701565 0.001376188 -0.005944619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043403762 0.004545247 -0.019586099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007257523 0.000772142 -0.005087276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782626 0.000777231 -0.009375077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816912 -0.001141297 -0.000615241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102408 -0.000773338 -0.000010587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116684 0.002223954 -0.000348842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745405 -0.000699432 0.002956695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001821979 -0.001903132 0.004483745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591848 0.000214682 0.000979368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001047496 0.000706667 -0.002173329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013256 -0.000652655 0.000462795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032839 0.006745805 0.000839146</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071172241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016320156</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">-1278.88980365621</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981837087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014714655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981816326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981844131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981845859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981846514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981846542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981846544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88981846546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1278.88981847</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">1.273693258510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.796171519995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.847530619243e+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=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   402653184 MDV=   117565133</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565133 LenY=   117517168</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=  23871 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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-100.698229 -18.841740 -18.802784 -18.742215 -14.037160 -10.076277 -10.017628 -9.965996 -9.965058 -9.962349 -9.958518 -9.939541 -9.937892 -9.936649 -9.928121 -9.918162 -9.914860 -9.914536 -9.903787 -9.177274 -7.003004 -6.989309 -6.989005 -1.053983 -0.969571 -0.956782 -0.864635 -0.813036 -0.802618 -0.753886 -0.730534 -0.716441 -0.688720 -0.666315 -0.636461 -0.601452 -0.574854 -0.564623 -0.561634 -0.517063 -0.511096 -0.491511 -0.469557 -0.450305 -0.447691 -0.442283 -0.431055 -0.420394 -0.410354 -0.403694 -0.393801 -0.392030 -0.381742 -0.372572 -0.362152 -0.357496 -0.345281 -0.340073 -0.336145 -0.327174 -0.317465 -0.308281 -0.296571 -0.272576 -0.266873 -0.264989 -0.262177 -0.252328 -0.221481 -0.213487 -0.201569 -0.123953 -0.084216 -0.044527 -0.041463 -0.030780 -0.012474 0.004415 0.015474 0.081322 0.085535 0.098892 0.103036 0.106324 0.116372 0.118310 0.137096 0.142385 0.147368 0.155622 0.156059 0.164617 0.173805 0.183075 0.197676 0.201966 0.214456 0.224777 0.237945 0.242024 0.251904 0.256434 0.262864 0.265822 0.270997 0.277795 0.285403 0.296614 0.300712 0.311169 0.323492 0.328681 0.331181 0.334266 0.340394 0.345653 0.349648 0.355271 0.363217 0.368497 0.371737 0.380732 0.382078 0.387606 0.396471 0.405191 0.407242 0.410512 0.414421 0.421124 0.427542 0.438977 0.451361 0.461998 0.466795 0.474521 0.479490 0.510995 0.518206 0.524972 0.537142 0.560018 0.575660 0.586676 0.592126 0.598512 0.607814 0.616390 0.626932 0.630504 0.642745 0.663621 0.681276 0.687363 0.700597 0.722669 0.727270 0.736537 0.754685 0.776877 0.788509 0.800040 0.822860 0.863740 0.883575 0.893416 0.903915 0.917174 0.929159 0.958271 0.972846 0.974229 0.979771 0.993099 1.020219 1.028072 1.042382 1.058532 1.087401 1.107221 1.123442 1.148459 1.158571 1.187762 1.227829 1.254238 1.298888 1.301073 1.345004 1.439427 1.458066 1.488409 1.614221 1.702140 1.739857 5.879449 5.912319 5.914780 8.816209 22.236724 22.303948 22.454242 22.524170 22.528080 22.546984 22.560506 22.583832 22.636207 22.648144 22.667931 22.682054 22.748125 22.768306 31.537779 41.431929 41.520023 41.564446 217.718385</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">137.016890 29.115924 29.116308 29.117269 22.042931 15.956805 15.956903 15.956420 15.954573 15.957122 15.954910 15.954024 15.955143 15.955271 15.953637 15.953509 15.955341 15.955429 15.954437 21.398054 20.479080 20.497486 20.497480 2.497268 2.810805 2.455657 2.111743 1.534262 1.994645 2.238122 1.655467 1.672278 1.678682 2.010193 1.774317 1.690190 1.631085 1.482907 1.665124 1.362431 1.769103 1.679842 1.515930 1.576196 1.772398 1.393978 1.570596 1.557441 1.547167 1.571467 1.401658 1.327191 1.661627 1.985432 2.071114 1.110370 1.594859 1.248709 1.447912 1.666814 1.603640 2.377038 1.691575 2.331226 1.591864 2.388208 1.430017 1.416176 1.619721 2.399509 1.607727 1.877804 1.609265 1.475080 1.646538 1.862823 2.664249 1.959680 1.622042 1.728568 1.845196 1.771390 1.737263 1.611820 1.537260 1.266238 1.568520 1.734214 1.908668 1.519078 1.576115 1.393027 1.468601 1.869642 1.616720 1.209038 1.133432 1.219143 1.725407 1.708227 1.408573 1.408666 1.303389 1.861329 1.428608 1.398994 1.360957 1.611452 1.857634 1.735296 1.731348 1.411029 1.506440 1.900427 1.744801 1.647324 1.616507 1.813221 1.966230 1.813152 1.655219 1.566723 1.743521 2.080167 1.965138 1.876112 1.731468 1.712175 2.225020 2.404781 2.208427 2.084780 1.825946 2.127046 2.899454 1.704878 1.752819 2.498605 2.291639 1.768759 2.717059 2.229103 2.278758 2.495380 2.224488 3.299598 2.894592 2.419644 2.211005 2.235363 2.303159 2.819762 2.772521 2.734780 2.867631 2.720514 2.527717 2.611319 2.487145 2.781711 2.961472 2.670999 2.643775 2.773752 2.770865 2.826491 2.919441 2.781203 2.853526 2.972776 2.873396 2.828293 2.894452 3.037731 2.918557 2.882133 2.913376 2.878737 3.059630 3.051916 2.922505 2.874149 3.143018 2.758007 2.955900 2.752011 2.753813 2.805155 2.832603 3.182738 3.578146 3.318509 4.737109 5.144681 5.183252 16.519512 16.523368 16.573190 34.861594 57.412154 57.409206 57.402810 57.403125 57.405715 57.404306 57.407842 57.400336 57.393385 57.395082 57.395649 57.397545 57.381557 57.382440 80.071742 105.852662 105.842051 105.843307 561.925025</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.273693258510D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4060.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 11:01:15 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.027415 -0.207875 -0.405895 -0.235266 -0.473777 0.132673 0.176126 0.521706 0.094141 -0.366729 -0.327931 -0.220700 -0.445212 -0.350388 -0.222538 -0.086794 -0.201018 0.078425 -0.253592 0.353509 0.268563 0.262493 0.243012 0.263729 0.308189 0.243429 0.234073 0.256499 0.388562</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.07628 -10.01763 -9.96600 -9.96506 -9.96235 -9.95852 -9.93954 -9.93789 -9.93665 -9.92812 -9.91816 -9.91486 -9.91454 -9.90379 -9.17727 -7.00300 -6.98931 -6.98901 -1.05398 -0.96957 -0.95678 -0.86464 -0.81304 -0.80262 -0.75389 -0.73053 -0.71644 -0.68872 -0.66632 -0.63646 -0.60145 -0.57485 -0.56462 -0.56163 -0.51706 -0.51110 -0.49151 -0.46956 -0.45030 -0.44769 -0.44228 -0.43106 -0.42039 -0.41035 -0.40369 -0.39380 -0.39203 -0.38174 -0.37257 -0.36215 -0.35750 -0.34528 -0.34007 -0.33615 -0.32717 -0.31747 -0.30828 -0.29657 -0.27258 -0.26687 -0.26499 -0.26218 -0.25233 -0.22148 -0.21349 -0.20157</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12395 -0.08422 -0.04453 -0.04146 -0.03078 -0.01247 0.00441 0.01547 0.08132 0.08554 0.09889 0.10304 0.10632 0.11637 0.11831 0.13710 0.14238 0.14737 0.15562 0.15606 0.16462 0.17380 0.18307 0.19768 0.20197 0.21446 0.22478 0.23794 0.24202 0.25190 0.25643 0.26286 0.26582 0.27100 0.27780 0.28540 0.29661 0.30071 0.31117 0.32349 0.32868 0.33118 0.33427 0.34039 0.34565 0.34965 0.35527 0.36322 0.36850 0.37174 0.38073 0.38208 0.38761 0.39647 0.40519 0.40724 0.41051 0.41442 0.42112 0.42754 0.43898 0.45136 0.46200 0.46680 0.47452 0.47949 0.51100 0.51821 0.52497 0.53714 0.56002 0.57566 0.58668 0.59213 0.59851 0.60781 0.61639 0.62693 0.63050 0.64275 0.66362 0.68128 0.68736 0.70060 0.72267 0.72727 0.73654 0.75468 0.77688 0.78851 0.80004 0.82286 0.86374 0.88358 0.89342 0.90392 0.91717 0.92916 0.95827 0.97285 0.97423 0.97977 0.99310 1.02022 1.02807 1.04238 1.05853 1.08740 1.10722 1.12344 1.14846 1.15857 1.18776 1.22783 1.25424 1.29889 1.30107 1.34500 1.43943 1.45807 1.48841 1.61422 1.70214 1.73986 5.87945 5.91232 5.91478 8.81621 22.23672 22.30395 22.45424 22.52417 22.52808 22.54698 22.56051 22.58383 22.63621 22.64814 22.66793 22.68205 22.74813 22.76831 31.53778 41.43193 41.52002 41.56445 217.71838</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">0.74383 1.22402 0.97457 1.01039 1.08689 0.93022 1.79713 1.79491 1.79555 0.22778 0.22827 0.22815 0.85142 0.81966 0.82859 0.85870 0.83222 0.84133 1.13251 0.85920 0.97000 0.86892 1.30392 1.04641 1.03018 0.44536 0.33381 0.29341 1.13235 0.85939 0.95340 0.89187 1.19293 1.04069 1.21642 0.41214 0.27223 0.45213 1.13247 0.85922 0.96435 0.88082 1.05444 1.25374 1.08721 0.21180 0.45496 0.40968 1.15914 0.83101 0.82370 0.77055 0.96644 1.08321 1.07461 0.12682 0.34247 0.29710 1.17442 0.81378 0.75131 0.54285 0.89308 0.86885 0.80774 -0.02541 -0.03639 0.10409 1.17432 0.81390 0.74781 0.49004 0.91474 0.85752 0.83673 -0.10512 0.00388 0.12448 1.17441 0.81410 0.76742 0.30927 0.81550 0.86680 0.88473 -0.10208 0.01824 -0.03238 1.17450 0.81395 0.78256 0.28996 0.88603 0.79430 0.81221 0.08892 0.12976 0.10160 1.17440 0.81397 0.75700 0.56751 0.92108 0.88584 0.79995 0.01866 0.17229 0.20012 1.17441 0.81398 0.75746 0.56215 0.90255 0.90346 0.79773 0.04841 0.12260 0.22265 1.17443 0.81409 0.75950 0.53998 0.92346 0.88946 0.78557 0.03238 0.13662 0.17110 1.17431 0.81405 0.74552 0.56358 0.90379 0.85745 0.87779 0.06135 0.21230 0.22467 1.17435 0.81409 0.75274 0.54988 0.92443 0.84444 0.85616 0.04480 0.21106 0.18612 1.17441 0.81412 0.75700 0.53234 0.94182 0.87241 0.79385 0.15172 0.02948 0.15878 1.17451 0.81395 0.75191 0.63204 0.89561 0.80670 0.82820 -0.05475 0.11446 0.07836 1.17442 0.81411 0.75657 0.53044 0.91907 0.82811 0.85500 -0.02068 0.16441 0.16915 1.17465 0.81379 0.80479 0.26657 0.82778 0.84529 0.75838 0.07497 0.11514 0.16661 1.17437 0.81412 0.75230 0.52763 0.94459 0.83227 0.84300 0.17099 0.12067 0.08073 0.46781 0.15270 0.50602 0.20030 0.51127 0.20795 0.51437 0.24249 0.51009 0.21992 0.50469 0.18039 0.51431 0.24225 0.51474 0.25433 0.51147 0.23234 0.46875 0.13483</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.073619 -0.283728 -0.423552 -0.308697 -0.475069 0.105677 0.141686 0.483988 0.126212 -0.310819 -0.305398 -0.226583 -0.434797 -0.358081 -0.225934 -0.040992 -0.190609 0.152029 -0.260689 0.379498 0.293677 0.280775 0.243140 0.269988 0.314921 0.243446 0.230928 0.256188 0.396413</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.93836121e+00 -2.10015198e-01 5.30784250e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.9268 -0.5338 1.3491</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1360</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.6740 -110.7632 -117.8611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1859 -10.9159 -4.8113</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7588 -0.3305 -7.4284 4.1859 -10.9159 -4.8113</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-211.5665 16.1324 -46.8704 -81.9660 71.7645 -51.2749 -44.5884 -0.4914 -4.8837 15.9406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7107.6115 -1197.0624 -857.5695 490.5429 -219.5504 529.9503 317.0808 12.2529 381.8259 -1474.9952 -1417.5778 -318.2272 67.7616 -16.9544 222.8385</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">-1278.8898185</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.331E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.838E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.7684802,-0.245682,-5.5227981,3.1121322,-8.1157278,-3.5770576</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H10Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9383612 -0.2100152 0.5307842</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.12563266"
                        y3="-1.94079237"
                        z3="1.47970589">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020677 -0.000032692 0.000028540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002829 0.000050577 -0.000014561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015312 0.000009413 -0.000007466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012894 0.000000624 0.000010599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011999 -0.000004447 0.000019088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030406 0.000013659 0.000026479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017894 -0.000002108 -0.000013030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012876 0.000004338 -0.000023034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021820 -0.000051655 -0.000015221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020099 -0.000002275 -0.000013965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007926 0.000048197 -0.000022337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019299 0.000004004 -0.000004037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016681 -0.000004586 -0.000000499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001530 -0.000009738 0.000036117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018599 -0.000020375 0.000018462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000030972 0.000050484 -0.000047141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001098 -0.000010896 0.000006962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029294 -0.000017220 -0.000022089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012733 -0.000004556 0.000009399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016412 0.000008645 0.000018570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010553 0.000001588 -0.000003377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003534 -0.000019785 0.000006563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005032 0.000008214 0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004970 -0.000011990 0.000006533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011944 0.000001831 -0.000008444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002022 -0.000006420 -0.000005506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003338 0.000002523 0.000006464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008202 0.000000089 -0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012577 -0.000005444 0.000006123</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.11572145"
                        y3="1.62619676"
                        z3="-1.61083404"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.81157678"
                        y3="-2.47096924"
                        z3="1.57226348"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.67684317"
                        y3="-1.6494371"
                        z3="1.53608508"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.59298016"
                        y3="0.11761019"
                        z3="0.02402877"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.83854103"
                        y3="0.72676863"
                        z3="-0.16767474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.52530349"
                        y3="-0.28602667"
                        z3="0.60142614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98909492"
                        y3="0.0990486"
                        z3="-0.23246692"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37663412"
                        y3="0.83841783"
                        z3="-0.64253126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.622467"
                        y3="1.8060608"
                        z3="-0.66147451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.93319087"
                        y3="-0.16898856"
                        z3="0.81086589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.00371866"
                        y3="1.92095741"
                        z3="-0.42031628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76221773"
                        y3="-0.76550301"
                        z3="0.59621766"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63274235"
                        y3="0.87553918"
                        z3="-1.23586276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.67032081"
                        y3="0.92097096"
                        z3="0.32038345"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14947756"
                        y3="-0.82857668"
                        z3="0.40607645"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.03194798"
                        y3="0.77830763"
                        z3="-1.3915156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.8958858"
                        y3="-1.47444685"
                        z3="1.24317848"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.81568217"
                        y3="-0.07131354"
                        z3="-0.57711028"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2618534"
                        y3="-0.5290292"
                        z3="0.7697071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.09817715"
                        y3="2.54719697"
                        z3="-1.27145965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.43596164"
                        y3="-0.95624085"
                        z3="1.37692778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.55440717"
                        y3="2.78075771"
                        z3="-0.8161509"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.27911573"
                        y3="-1.37330111"
                        z3="1.36797252"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.03353931"
                        y3="1.53056452"
                        z3="-1.86877148"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.74635098"
                        y3="0.98509676"
                        z3="0.51063904"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.52534542"
                        y3="1.37705276"
                        z3="-2.16471625"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.89938886"
                        y3="-0.14227417"
                        z3="-0.70173855"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.32661711"
                        y3="-3.21184835"
                        z3="2.02664548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.60769999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.12563"
                        y3="-1.94079"
                        z3="1.47971"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.11572"
                        y3="1.6262"
                        z3="-1.61083"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.81158"
                        y3="-2.47097"
                        z3="1.57226"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.67684"
                        y3="-1.64944"
                        z3="1.53609"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.59298"
                        y3="0.11761"
                        z3="0.02403"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.83854"
                        y3="0.72677"
                        z3="-0.16768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5253"
                        y3="-0.28603"
                        z3="0.60143"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9891"
                        y3="0.09905"
                        z3="-0.23247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37663"
                        y3="0.83842"
                        z3="-0.64253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62247"
                        y3="1.80606"
                        z3="-0.66148"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.93319"
                        y3="-0.16899"
                        z3="0.81087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.00372"
                        y3="1.92096"
                        z3="-0.42032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76222"
                        y3="-0.7655"
                        z3="0.59622"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63274"
                        y3="0.87554"
                        z3="-1.23586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.67032"
                        y3="0.92097"
                        z3="0.32038"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14948"
                        y3="-0.82858"
                        z3="0.40608"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.03195"
                        y3="0.77831"
                        z3="-1.39152"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.89589"
                        y3="-1.47445"
                        z3="1.24318"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.81568"
                        y3="-0.07131"
                        z3="-0.57711"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.26185"
                        y3="-0.52903"
                        z3="0.76971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.09818"
                        y3="2.5472"
                        z3="-1.27146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.43596"
                        y3="-0.95624"
                        z3="1.37693"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.55441"
                        y3="2.78076"
                        z3="-0.81615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.27912"
                        y3="-1.3733"
                        z3="1.36797"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.03354"
                        y3="1.53057"
                        z3="-1.86877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.74635"
                        y3="0.9851"
                        z3="0.51064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.52534"
                        y3="1.37705"
                        z3="-2.16472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.89939"
                        y3="-0.14227"
                        z3="-0.70174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.32662"
                        y3="-3.21185"
                        z3="2.02664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C14H10ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.60769999999985</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/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/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-5861.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=000221873-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221873</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000111 0.000034 0.026269 0.008766</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">-1.198814e-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">1396.0577917012</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.125633"
                                 y3="-1.940792"
                                 z3="1.479706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.115721"
                                 y3="1.626197"
                                 z3="-1.610834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.811577"
                                 y3="-2.470969"
                                 z3="1.572263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.676843"
                                 y3="-1.649437"
                                 z3="1.536085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.59298"
                                 y3="0.11761"
                                 z3="0.024029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.838541"
                                 y3="0.726769"
                                 z3="-0.167675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.525303"
                                 y3="-0.286027"
                                 z3="0.601426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.989095"
                                 y3="0.099049"
                                 z3="-0.232467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.376634"
                                 y3="0.838418"
                                 z3="-0.642531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.622467"
                                 y3="1.806061"
                                 z3="-0.661475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.933191"
                                 y3="-0.168989"
                                 z3="0.810866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.003719"
                                 y3="1.920957"
                                 z3="-0.420316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.762218"
                                 y3="-0.765503"
                                 z3="0.596218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.632742"
                                 y3="0.875539"
                                 z3="-1.235863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.670321"
                                 y3="0.920971"
                                 z3="0.320383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.149478"
                                 y3="-0.828577"
                                 z3="0.406076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.031948"
                                 y3="0.778308"
                                 z3="-1.391516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.895886"
                                 y3="-1.474447"
                                 z3="1.243178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.815682"
                                 y3="-0.071314"
                                 z3="-0.57711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.261853"
                                 y3="-0.529029"
                                 z3="0.769707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.098177"
                                 y3="2.547197"
                                 z3="-1.27146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.435962"
                                 y3="-0.956241"
                                 z3="1.376928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.554407"
                                 y3="2.780758"
                                 z3="-0.816151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.279116"
                                 y3="-1.373301"
                                 z3="1.367973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.033539"
                                 y3="1.530565"
                                 z3="-1.868771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.746351"
                                 y3="0.985097"
                                 z3="0.510639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.525345"
                                 y3="1.377053"
                                 z3="-2.164716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.899389"
                                 y3="-0.142274"
                                 z3="-0.701739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.326617"
                                 y3="-3.211848"
                                 z3="2.026645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.60769999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.053130 0.000000 7.955436 5.846924 0.000000 5.810060 4.576870 2.287644 0.000000 5.186613 2.334710 4.548492 2.649758 0.000000 7.637373 2.420700 3.768250 3.146219 2.513985 0.000000 7.876957 3.789034 2.407997 2.479774 3.196873 1.445308 0.000000 4.114652 2.943183 5.736593 3.645848 1.419603 3.879308 4.606892 0.000000 6.519420 1.275258 4.667580 3.320529 1.379861 1.541144 2.725543 2.512268 0.000000 8.868857 2.686524 4.828906 4.533783 3.695928 1.422410 2.445648 4.936035 2.445497 0.000000 9.254670 4.864196 2.671489 3.649859 4.602985 2.479412 1.428185 6.019457 3.971943 2.790449 0.000000 10.092981 4.076855 4.967956 5.257692 4.957736 2.485540 2.846129 6.266455 3.791704 1.406846 2.426656 0.000000 2.783449 4.344403 5.910031 3.673123 2.410992 4.896671 5.309219 1.425443 3.736235 6.098325 6.725355 7.350395 0.000000 4.639024 2.873698 6.980351 5.001255 2.514441 4.599514 5.597347 1.422681 3.067534 5.367776 6.956408 6.767616 2.462987 0.000000 10.271048 4.997132 4.065389 4.902325 5.332500 2.880086 2.477283 6.732683 4.401110 2.437444 1.404260 1.411724 7.626462 7.467174 0.000000 1.828273 5.318436 7.246636 5.024351 3.699988 6.213265 6.699644 2.436284 4.936004 7.344401 8.119634 8.643927 1.401650 2.810776 8.992058 0.000000 4.102873 4.239124 8.134840 6.052892 3.777141 5.996923 6.935573 2.445002 4.472157 6.772775 8.318131 8.174400 2.818981 1.411191 8.870199 2.413966 0.000000 7.040962 4.574753 1.392782 1.265892 3.196158 2.615176 1.490085 4.443703 3.348637 3.862299 2.457992 4.328850 4.755953 5.672438 3.779824 6.137126 6.867003 0.000000 2.796696 5.316847 8.279688 6.092938 4.269458 6.714407 7.438085 2.852612 5.271815 7.671878 8.858826 9.042984 2.464815 2.468950 9.579894 1.408520 1.413985 7.094179 0.000000 5.114052 3.233348 3.723063 1.650394 1.041068 2.620566 2.802786 2.093370 2.066880 3.977465 4.210667 5.060997 2.517507 3.408260 5.160497 3.916067 4.538021 2.402879 4.770826 0.000000 8.938366 2.212136 5.811858 5.245401 3.850131 2.144694 3.423054 4.876344 2.505831 1.093730 3.883429 2.178925 6.171357 5.017699 3.434312 7.296792 6.381365 4.747415 7.425643 4.381697 0.000000 9.612700 5.853220 2.229615 3.825811 5.317307 3.459034 2.168227 6.707097 4.876183 3.882546 1.092232 3.419823 7.242906 7.755557 2.166826 8.641101 9.076257 2.595845 9.497067 4.756122 4.975266 0.000000 11.012137 4.654725 6.026825 6.339964 5.856095 3.466312 3.941060 7.095750 4.610490 2.169413 3.425507 1.095080 8.252500 7.447223 2.182648 9.501513 8.835516 5.423591 9.797450 6.055245 2.508968 4.334603 0.000000 2.904684 4.858552 5.211695 2.973585 2.621461 4.870689 4.985198 2.193931 3.998354 6.184862 6.352440 7.316019 1.094720 3.458655 7.392956 2.172608 3.913645 4.178091 3.451476 2.267172 6.441863 6.728023 8.289972 0.000000 5.729194 2.166794 7.164366 5.389956 2.766648 4.304976 5.494080 2.174558 2.791356 4.817868 6.758018 6.220845 3.446603 1.090264 7.078541 3.900984 2.187990 5.844203 3.460451 3.787131 4.296673 7.653314 6.787638 4.355371 0.000000 11.300440 6.051087 4.656644 5.804500 6.416887 3.974647 3.463979 7.821407 5.494104 3.436057 2.170161 2.186156 8.687213 8.559876 1.094600 10.061202 9.963739 4.627316 10.670321 6.201468 4.350311 2.497272 2.530909 8.408637 8.153883 0.000000 4.964902 4.680636 9.088603 7.065290 4.673360 6.701499 7.754290 3.435032 5.161063 7.316761 9.098965 8.722597 3.914322 2.167079 9.536456 3.408086 1.095342 7.808777 2.168538 5.515555 6.785145 9.914259 9.286060 5.008980 2.514010 10.621624 0.000000 2.931223 6.335258 9.299185 7.108180 5.362113 7.804872 8.526098 3.945738 6.352458 8.741834 9.948282 10.119667 3.451804 3.462978 10.672113 2.181847 2.193308 8.143936 1.093155 5.839225 8.456885 10.573688 10.855370 4.348047 4.370944 11.762826 2.517271 0.000000 7.579628 6.444067 0.995264 2.324550 4.860021 4.534971 3.260545 5.889906 5.227962 5.700257 3.649409 5.928404 5.824686 7.207353 5.048215 7.088443 8.248425 1.953948 8.225262 3.934157 6.640503 3.155825 6.996847 5.002687 7.528327 5.622028 9.250670 9.194212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.987761"
                                 y3="1.62713"
                                 z3="-0.326967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.721203"
                                 y3="-2.459365"
                                 z3="0.347521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.787395"
                                 y3="3.002207"
                                 z3="0.645177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.795176"
                                 y3="2.10148"
                                 z3="-0.027925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.201766"
                                 y3="-0.353405"
                                 z3="-0.057365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.292798"
                                 y3="-0.665178"
                                 z3="-0.065721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.823716"
                                 y3="0.676118"
                                 z3="0.023534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.585367"
                                 y3="-0.659329"
                                 z3="0.028248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.86335"
                                 y3="-1.215742"
                                 z3="0.10364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.226219"
                                 y3="-1.717234"
                                 z3="-0.278213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.23337"
                                 y3="0.877962"
                                 z3="-0.085297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.609171"
                                 y3="-1.496935"
                                 z3="-0.412861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.477233"
                                 y3="0.437851"
                                 z3="-0.152471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.107765"
                                 y3="-1.959992"
                                 z3="0.271965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.122045"
                                 y3="-0.185603"
                                 z3="-0.311205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.858642"
                                 y3="0.208808"
                                 z3="-0.090249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.506012"
                                 y3="-2.142464"
                                 z3="0.327361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.027071"
                                 y3="1.922637"
                                 z3="0.202143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.406182"
                                 y3="-1.066953"
                                 z3="0.147577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.030687"
                                 y3="0.650037"
                                 z3="-0.20867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.816263"
                                 y3="-2.730767"
                                 z3="-0.30869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.615374"
                                 y3="1.897127"
                                 z3="0.006055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.279742"
                                 y3="-2.345021"
                                 z3="-0.586882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.0888"
                                 y3="1.445032"
                                 z3="-0.334459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.418734"
                                 y3="-2.792894"
                                 z3="0.414043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.195698"
                                 y3="0.007091"
                                 z3="-0.402243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.905946"
                                 y3="-3.144742"
                                 z3="0.515154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.488508"
                                 y3="-1.214184"
                                 z3="0.190967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.199103"
                                 y3="3.802698"
                                 z3="0.705818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.60769999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6755296 0.1667373 0.1352917</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= 9591 NPrTT= 49256 LenC2= 8201 LenP2D= 26597.</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= 218 RedAO= T EigKep= 6.62D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29.</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">-1278.52116694767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.89919226849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.621974679184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.35978094442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460588675931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.92450777107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.435273173347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.82721943967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.902711668597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.81409489204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013124547630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.86972684533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055631953289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88879706020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019070214869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88957387115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000776810955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88967312633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099255176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88970606202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032935692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88970921752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003155498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982013140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110913878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982020571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982023236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982040547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982042075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982042308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982042320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982042319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.88982042318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1278.88982042</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273693448103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.796171874183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.847530813956e+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=290340028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164152 IEndB=      164152 NGot=   402653184 MDV=   117564777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117564777 LenY=   117516812</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=  23871 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652672 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=290184704.</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= 23871 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 8.21D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 1.92D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 8.38D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 7.87D-04 3.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 1.73D-07 4.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 2.38D-11 7.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 4.02D-15 6.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 448 with 90 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 194.63 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">313.102 13.245 199.394 5.271 -1.772 71.379</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">560.524 46.638 439.317 5.592 -11.243 111.101</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">PT1847.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 11:09:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.69822 -18.84173 -18.80277 -18.74221 -14.03716 -10.07627 -10.01764 -9.96599 -9.96506 -9.96235 -9.95852 -9.93954 -9.93789 -9.93664 -9.92812 -9.91816 -9.91486 -9.91454 -9.90378 -9.17727 -7.00300 -6.98930 -6.98900 -1.05398 -0.96956 -0.95678 -0.86464 -0.81303 -0.80262 -0.75388 -0.73053 -0.71644 -0.68872 -0.66632 -0.63646 -0.60145 -0.57485 -0.56462 -0.56163 -0.51706 -0.51109 -0.49151 -0.46955 -0.45030 -0.44769 -0.44228 -0.43105 -0.42039 -0.41035 -0.40369 -0.39380 -0.39203 -0.38174 -0.37257 -0.36215 -0.35749 -0.34528 -0.34007 -0.33614 -0.32717 -0.31747 -0.30827 -0.29657 -0.27257 -0.26687 -0.26499 -0.26218 -0.25233 -0.22148 -0.21349 -0.20157</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12395 -0.08422 -0.04452 -0.04147 -0.03078 -0.01247 0.00441 0.01548 0.08133 0.08554 0.09889 0.10304 0.10633 0.11638 0.11831 0.13709 0.14238 0.14736 0.15562 0.15606 0.16462 0.17380 0.18307 0.19768 0.20195 0.21444 0.22477 0.23795 0.24202 0.25190 0.25644 0.26285 0.26583 0.27104 0.27778 0.28539 0.29663 0.30068 0.31119 0.32348 0.32865 0.33118 0.33427 0.34042 0.34564 0.34964 0.35527 0.36321 0.36851 0.37176 0.38075 0.38210 0.38764 0.39648 0.40519 0.40725 0.41051 0.41442 0.42113 0.42755 0.43898 0.45135 0.46199 0.46679 0.47452 0.47950 0.51098 0.51820 0.52497 0.53713 0.56002 0.57567 0.58667 0.59211 0.59851 0.60782 0.61639 0.62691 0.63054 0.64273 0.66362 0.68127 0.68738 0.70061 0.72267 0.72726 0.73651 0.75469 0.77687 0.78853 0.80005 0.82288 0.86373 0.88358 0.89343 0.90392 0.91714 0.92915 0.95827 0.97285 0.97425 0.97978 0.99312 1.02024 1.02808 1.04238 1.05847 1.08739 1.10725 1.12344 1.14843 1.15852 1.18775 1.22782 1.25424 1.29890 1.30106 1.34502 1.43943 1.45806 1.48841 1.61422 1.70215 1.73985 5.87949 5.91236 5.91479 8.81624 22.23673 22.30395 22.45425 22.52417 22.52808 22.54699 22.56051 22.58383 22.63621 22.64815 22.66793 22.68205 22.74813 22.76831 31.53778 41.43193 41.52003 41.56445 217.71839</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.073584 -0.283677 -0.423547 -0.308721 -0.474932 0.105787 0.141532 0.483912 0.126070 -0.310857 -0.305337 -0.226574 -0.434633 -0.358127 -0.225929 -0.041051 -0.190564 0.152124 -0.260684 0.379484 0.293681 0.280724 0.243143 0.269965 0.314866 0.243436 0.230911 0.256182 0.396402</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.073584 -0.283677 -0.027145 -0.308721 -0.095447 0.105787 0.141532 0.483912 0.126070 -0.017177 -0.024613 0.016568 -0.164668 -0.043262 0.017507 -0.041051 0.040347 0.152124 -0.004501</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88633570e+00 7.15825339e-01 -1.09223969e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13102145e+02 1.32447951e+01 1.99393952e+02 5.27113920e+00 -1.77199669e+00 7.13790647e+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">-7.0295 -1.6079 0.0005 0.0007 0.0021 3.0490 19.0197 36.5551 53.5503</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">18.9677 36.5489 53.5484 65.5643 100.4794 106.0447 183.1525 188.7166 194.2289 202.4810 257.7815 277.4056 315.5396 362.4420 394.8914 403.1215 415.4421 432.7388 436.3402 461.5765 539.3393 569.6746 582.7733 605.8740 617.1459 645.5504 673.6551 676.3603 688.8014 704.2554 770.2973 779.8405 791.5147 795.3169 858.4559 860.8420 871.7354 915.0161 917.4784 945.4756 978.2564 993.4132 994.1310 1015.5764 1019.5741 1048.8766 1072.3730 1086.5346 1097.0751 1129.1046 1154.7381 1174.7963 1182.9597 1225.5941 1264.8258 1276.7751 1309.8812 1327.2669 1370.8031 1376.5766 1413.3756 1422.1135 1468.6244 1472.1376 1549.4867 1560.6686 1575.1500 1590.5243 1605.4392 1612.4280 1659.3461 3141.8041 3144.8179 3155.5576 3159.6185 3165.7735 3172.5305 3178.1274 3188.9110 3204.5114 3525.0208</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.1987 6.3103 9.8654 9.3636 8.1995 4.5350 6.2459 9.0096 5.0540 7.4580 6.9215 4.9667 6.2795 8.5164 5.3946 7.9845 8.8827 4.1986 3.2753 4.2877 6.2089 5.0560 6.1168 1.3331 4.5681 6.2429 5.8352 4.5720 2.3422 3.2664 5.7251 4.2411 1.3625 1.5426 3.4923 4.6589 1.9647 1.3641 1.4169 1.1984 5.9502 1.3578 1.3366 1.3726 5.5197 3.3985 2.0419 2.5621 1.6820 1.8796 1.9122 1.0885 1.0701 3.3111 1.8490 1.4633 1.7878 2.7913 8.1451 6.7618 2.3475 2.7524 2.4386 2.6926 5.0204 5.7690 7.6608 5.3437 6.0054 7.1159 1.6089 1.0870 1.0889 1.0929 1.0919 1.0867 1.0958 1.0956 1.0963 1.0950 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0015 0.0050 0.0167 0.0237 0.0488 0.0300 0.1234 0.1891 0.1123 0.1802 0.2710 0.2252 0.3684 0.6591 0.4956 0.7645 0.9033 0.4632 0.3674 0.5382 1.0641 0.9667 1.2240 0.2883 1.0251 1.5328 1.5602 1.2323 0.6547 0.9545 2.0015 1.5196 0.5029 0.5749 1.5163 2.0341 0.8796 0.6729 0.7027 0.6312 3.3550 0.7895 0.7783 0.8341 3.3807 2.2029 1.3835 1.7821 1.1928 1.4119 1.5022 0.8851 0.8823 2.9303 1.7428 1.4054 1.8073 2.8972 9.0177 7.5494 2.7629 3.2797 3.0989 3.4382 7.1018 8.2788 11.1987 7.9648 9.1197 10.9004 2.6100 6.3218 6.3450 6.4117 6.4222 6.4167 6.4980 6.5202 6.5684 6.6252 7.7908</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1238 1.4187 2.8354 0.6977 0.9663 1.9716 0.8032 3.3812 0.4620 3.9070 0.5975 1.7445 11.0875 3.5743 1.6919 6.1317 12.0138 9.3535 5.1489 3.8378 2.1010 1.4584 28.9315 98.4550 54.3848 5.5168 20.4032 7.9363 33.7432 92.0417 2.9350 9.0066 72.6480 29.9145 5.2620 45.7091 13.6203 1.3682 1.2329 147.9262 11.7226 1.3038 10.1121 2.3851 191.8860 19.4939 25.4653 51.1885 36.1650 37.3985 102.4387 0.2191 4.9041 40.7311 16.3672 7.2900 20.4063 102.8621 8.5086 73.4620 9.2422 26.9348 14.4514 173.9810 200.3717 100.2775 61.0947 590.2781 21.2311 8.2196 25.7917 5.9246 19.7800 2.2861 17.1215 525.8626 25.8797 3.5433 8.6667 6.8886 67.8239</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">275.03492</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectzpe"
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1278.664725</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1278.663781</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1278.726423</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.863</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.855</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.848</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.836</scalar>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-0.115721"
                        y3="1.626197"
                        z3="-1.610834"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.811577"
                        y3="-2.470969"
                        z3="1.572263"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.676843"
                        y3="-1.649437"
                        z3="1.536085"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.59298"
                        y3="0.11761"
                        z3="0.024029"/>
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                        x3="-1.838541"
                        y3="0.726769"
                        z3="-0.167675"/>
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                        id="a7"
                        x3="-2.525303"
                        y3="-0.286027"
                        z3="0.601426"/>
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                        id="a8"
                        x3="1.989095"
                        y3="0.099049"
                        z3="-0.232467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.376634"
                        y3="0.838418"
                        z3="-0.642531"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.622467"
                        y3="1.806061"
                        z3="-0.661475"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.933191"
                        y3="-0.168989"
                        z3="0.810866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.003719"
                        y3="1.920957"
                        z3="-0.420316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.762218"
                        y3="-0.765503"
                        z3="0.596218"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.632742"
                        y3="0.875539"
                        z3="-1.235863"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.670321"
                        y3="0.920971"
                        z3="0.320383"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.149478"
                        y3="-0.828577"
                        z3="0.406076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.031948"
                        y3="0.778308"
                        z3="-1.391516"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.895886"
                        y3="-1.474447"
                        z3="1.243178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.815682"
                        y3="-0.071314"
                        z3="-0.57711"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.261853"
                        y3="-0.529029"
                        z3="0.769707"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.098177"
                        y3="2.547197"
                        z3="-1.27146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.435962"
                        y3="-0.956241"
                        z3="1.376928"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.554407"
                        y3="2.780758"
                        z3="-0.816151"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.279116"
                        y3="-1.373301"
                        z3="1.367973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.033539"
                        y3="1.530565"
                        z3="-1.868771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.746351"
                        y3="0.985097"
                        z3="0.510639"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.525345"
                        y3="1.377053"
                        z3="-2.164716"/>
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                        id="a28"
                        x3="5.899389"
                        y3="-0.142274"
                        z3="-0.701739"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.326617"
                        y3="-3.211848"
                        z3="2.026645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.60769999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10ClNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,17,19,14,10,11,13,16,8,6,7,9,18,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s1s13;s14;s3s4s7;s16s17;s5;s10;s11;s12;s13;s14;s15;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
