<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.8138"
                        y3="2.6250"
                        z3="-0.7824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2016"
                        y3="-1.4956"
                        z3="-1.7333"/>
                  <atom elementType="O" id="a3" x3="3.0916" y3="1.4363" z3="1.2982"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.3760"
                        y3="0.0732"
                        z3="-0.4626"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6051"
                        y3="-1.0509"
                        z3="0.5732"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3026"
                        y3="-0.1492"
                        z3="1.5961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4131"
                        y3="-0.8861"
                        z3="-0.6932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8140"
                        y3="-0.6486"
                        z3="0.3528"/>
                  <atom elementType="C" id="a9" x3="2.3687" y3="0.5729" z3="0.8202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3019"
                        y3="0.5090"
                        z3="-1.4906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1146"
                        y3="0.6487"
                        z3="-0.0622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8406"
                        y3="-1.5698"
                        z3="0.5608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4416"
                        y3="1.0249"
                        z3="-0.2693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1677"
                        y3="-1.1936"
                        z3="0.3538"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4682"
                        y3="0.1037"
                        z3="-0.0614"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6800"
                        y3="-2.0971"
                        z3="0.8933"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7985"
                        y3="-0.7573"
                        z3="2.3612"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6455"
                        y3="0.5683"
                        z3="2.0967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3230"
                        y3="1.3751"
                        z3="-0.2296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6223"
                        y3="-2.5841"
                        z3="0.8839"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7278"
                        y3="0.9467"
                        z3="-2.3127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8384"
                        y3="-0.3638"
                        z3="-1.8741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0099"
                        y3="1.2425"
                        z3="-1.0979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9670"
                        y3="-1.9108"
                        z3="0.5157"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5069"
                        y3="0.3826"
                        z3="-0.2189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 11 H 10 Cl 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</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/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16170.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=000166439.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000166439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 16 16 14 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="25">34.9688527 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 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="25">3 0 0 2 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="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 5 5 6 6 6 8 8 10 10 10 11 11 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 7 9 7 9 10 6 7 8 16 9 17 18 11 12 21 22 23 13 19 14 20 15 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7211 1.2239 1.2233 1.3786 1.3767 1.4505 1.5316 1.5112 1.4914 1.0966 1.5033 1.0959 1.0942 1.3948 1.3949 1.0941 1.0939 1.0925 1.3948 1.0873 1.3948 1.0867 1.3949 1.3949 1.086 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 9 6 6 6 7 7 8 5 5 5 9 9 17 2 2 4 5 5 11 3 3 4 4 4 4 21 21 22 8 8 13 8 8 14 1 1 11 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 10 10 7 8 16 8 16 16 9 17 18 17 18 18 4 5 5 11 12 12 4 6 6 21 22 23 22 23 23 13 19 19 14 20 20 11 15 15 15 24 24 14 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">113.8736 122.4357 123.6903 104.5942 111.9138 109.609 110.8236 108.1872 111.4363 105.1317 110.2211 114.7159 107.8153 110.3064 108.4329 127.5427 124.4321 108.008 119.9944 120.007 119.9986 128.1066 123.8074 108.079 108.5286 108.7717 111.14 108.2471 109.9717 110.1129 120.0054 120.6803 119.3142 119.9984 120.8577 119.1439 120.052 119.9509 119.9971 119.9991 120.0003 120.0006 120.0015 120.8133 119.1852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="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">9 9 10 10 7 7 10 10 7 7 7 9 9 9 7 7 7 8 8 8 16 16 16 6 6 8 8 16 16 6 6 7 7 16 16 5 5 17 17 18 18 5 5 12 12 5 5 11 11 8 8 19 19 8 8 20 20 1 1 11 11 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 7 7 7 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 5 2 5 3 6 3 6 21 22 23 21 22 23 9 17 18 9 17 18 9 17 18 2 4 2 4 2 4 11 12 11 12 11 12 3 4 3 4 3 4 13 19 13 19 14 20 14 20 1 15 1 15 15 24 15 24 14 25 14 25 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-179.6514 1.8186 0.5686 -177.9614 -179.0295 1.914 0.7473 -178.3092 61.304 -56.2572 -177.6442 -118.4542 123.9846 2.5976 5.5372 -110.3984 126.8847 -114.5088 129.5556 6.8387 121.3318 5.3962 -117.3207 176.7871 -4.6261 -62.4401 116.1467 60.0071 -121.406 57.0286 -123.013 -59.3037 120.6548 -179.8399 0.1186 176.1846 -4.7088 -66.235 112.8715 51.9971 -128.8964 179.9547 0.0832 -0.0038 -179.8753 -179.9595 0.0298 -0.0011 179.9882 -179.9583 -0.0007 -0.0851 179.8725 0.0104 179.9979 -179.9791 0.0084 179.9677 -0.0353 0.0101 -179.9929 -0.015 179.988 179.9975 0.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 33240 LenC2= 6013 LenP2D= 20333.</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= 178 RedAO= T EigKep= 7.27D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 8 out of a maximum of 146</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="69">0.00125 0.00712 0.01023 0.01179 0.01621 0.01716 0.02111 0.02146 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02172 0.03005 0.04099 0.04838 0.05053 0.05587 0.06814 0.07600 0.07799 0.08809 0.09773 0.13989 0.15319 0.15998 0.16000 0.16032 0.16064 0.16173 0.16254 0.17160 0.21188 0.22042 0.23634 0.24776 0.24955 0.24983 0.25028 0.25068 0.26020 0.27501 0.29671 0.30350 0.32626 0.34093 0.34188 0.34312 0.34356 0.34365 0.34673 0.34815 0.35151 0.35190 0.35272 0.36057 0.39160 0.42199 0.42572 0.46017 0.46473 0.46487 0.47234 0.48295 0.54143 0.93787 1.03089</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.50522424D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00269548 0.00000390 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00004106 0.00004097 0.00004097</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 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 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:double" dictRef="g:lastval" size="136">3.45423 2.36406 2.36610 2.66693 2.67825 2.77351 2.93682 2.93151 2.88591 2.08775 2.89116 2.08487 2.08434 2.68265 2.67363 2.08389 2.08358 2.08118 2.65428 2.06972 2.66982 2.07032 2.66044 2.66961 2.06886 2.06589 1.98102 2.14805 2.15367 1.82065 2.01728 1.93122 1.94609 1.85591 1.88626 1.85399 1.96757 1.97029 1.89987 1.90765 1.86349 2.17340 2.22190 1.88786 2.09992 2.10327 2.07981 2.17311 2.22933 1.88075 1.92512 1.92259 1.88117 1.89267 1.91967 1.92285 2.07895 2.11346 2.09075 2.10534 2.08759 2.09024 2.07226 2.07268 2.13825 2.10470 2.09521 2.08328 2.05931 2.10694 2.11694 -3.10261 0.03124 0.00789 -3.14144 3.11913 -0.02105 0.00874 -3.13143 1.09535 -0.99339 -3.09180 -2.08040 2.11406 0.01564 0.01517 -2.06411 2.10555 -2.12793 2.07597 -0.03755 2.00447 -0.07481 -2.18833 3.10603 -0.02754 -0.98824 2.16137 1.06390 -2.06968 0.85525 -2.30738 -1.21990 1.90065 3.02955 -0.13308 -3.13818 0.00194 -1.01505 2.12507 1.01428 -2.12878 3.12656 -0.00825 0.00572 -3.12908 -3.12603 0.00850 -0.00524 3.12929 3.14129 -0.00239 -0.00700 3.13251 0.00130 -3.14064 -3.13323 0.00802 3.13796 -0.00201 -0.00154 -3.14152 0.00209 -3.14113 -3.13916 0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">-0.00057 0.00092 0.00105 0.00059 0.00032 0.00025 0.00028 0.00053 0.00027 0.00014 0.00046 0.00008 0.00004 0.00010 0.00034 0.00008 0.00008 0.00011 0.00040 0.00013 0.00017 0.00009 0.00039 0.00009 0.00009 0.00013 0.00001 -0.00005 0.00004 -0.00005 0.00020 -0.00002 -0.00003 -0.00001 -0.00010 0.00013 -0.00003 -0.00004 -0.00002 -0.00006 0.00003 -0.00030 0.00034 -0.00004 0.00022 -0.00015 -0.00007 -0.00024 0.00030 -0.00006 0.00004 0.00005 -0.00016 0.00000 0.00004 0.00004 0.00023 -0.00005 -0.00018 -0.00005 -0.00003 0.00008 0.00011 0.00020 -0.00031 0.00008 0.00001 -0.00009 0.00012 -0.00010 -0.00002 0.00003 -0.00005 0.00006 -0.00001 0.00000 0.00009 -0.00003 0.00006 0.00000 -0.00005 -0.00003 0.00004 -0.00002 0.00001 0.00006 0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00009 -0.00001 0.00010 0.00018 -0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00006 0.00003 0.00003 0.00000 -0.00009 0.00003 -0.00006 0.00001 -0.00008 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">-0.00146 0.00110 0.00122 0.00128 0.00076 0.00089 0.00054 0.00169 0.00077 0.00045 0.00161 0.00032 0.00025 0.00022 0.00065 0.00018 0.00020 0.00061 0.00070 0.00049 0.00043 0.00033 0.00075 0.00015 0.00031 0.00040 -0.00008 0.00000 0.00014 -0.00039 0.00131 0.00018 0.00065 -0.00092 -0.00097 0.00000 0.00002 -0.00080 0.00024 0.00007 0.00049 -0.00162 0.00152 -0.00010 0.00030 -0.00010 -0.00024 -0.00138 0.00159 -0.00024 0.00045 0.00014 -0.00070 0.00008 -0.00004 0.00008 0.00082 -0.00031 -0.00051 -0.00032 -0.00026 0.00058 0.00031 0.00061 -0.00091 0.00041 0.00017 -0.00058 0.00024 -0.00044 0.00020 -0.00183 -0.00140 0.00066 0.00110 0.00178 0.00318 -0.00073 0.00067 -0.00140 -0.00187 -0.00161 0.00134 0.00087 0.00113 0.00270 0.00238 0.00233 0.00136 0.00104 0.00098 0.00152 0.00120 0.00114 -0.00047 -0.00093 0.00127 0.00080 -0.00009 -0.00056 -0.00014 -0.00041 -0.00105 -0.00133 0.00028 0.00001 -0.00206 -0.00358 -0.00190 -0.00342 -0.00114 -0.00266 -0.00001 0.00030 0.00026 0.00056 -0.00017 -0.00029 -0.00044 -0.00055 -0.00011 0.00021 -0.00041 -0.00009 0.00016 0.00019 0.00027 0.00031 -0.00017 0.00026 -0.00048 -0.00006 0.00030 -0.00013 0.00027 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00238 -0.00004 0.00003 0.00016 -0.00022 -0.00028 0.00025 -0.00002 -0.00016 0.00000 -0.00009 -0.00013 -0.00017 -0.00023 0.00011 0.00002 -0.00001 -0.00030 0.00039 -0.00007 -0.00020 -0.00011 0.00027 -0.00012 -0.00006 0.00004 0.00049 -0.00045 0.00003 0.00013 0.00089 -0.00090 -0.00029 -0.00002 0.00011 0.00003 -0.00061 0.00111 -0.00076 0.00026 -0.00007 0.00034 0.00001 -0.00037 0.00097 -0.00092 -0.00006 0.00061 -0.00042 -0.00019 -0.00024 -0.00006 -0.00037 0.00020 0.00029 0.00018 0.00071 0.00015 -0.00086 -0.00015 0.00017 -0.00003 0.00047 0.00073 -0.00120 -0.00006 0.00003 0.00002 0.00075 -0.00024 -0.00050 -0.00075 -0.00293 0.00182 -0.00037 0.00233 0.00306 -0.00023 0.00050 -0.00208 -0.00214 -0.00210 0.00074 0.00069 0.00073 0.00021 0.00147 0.00120 -0.00006 0.00120 0.00092 -0.00015 0.00112 0.00084 -0.00072 0.00154 0.00029 0.00255 0.00025 0.00251 0.00107 0.00081 0.00048 0.00023 0.00060 0.00035 -0.00112 -0.00188 -0.00226 -0.00301 -0.00262 -0.00338 0.00012 0.00091 0.00038 0.00117 0.00012 0.00010 -0.00012 -0.00014 0.00017 -0.00043 -0.00061 -0.00121 -0.00010 -0.00016 -0.00009 -0.00014 -0.00039 -0.00037 0.00021 0.00023 0.00007 0.00005 0.00012 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00384 0.00107 0.00125 0.00138 0.00050 0.00061 0.00085 0.00168 0.00061 0.00045 0.00154 0.00019 0.00008 -0.00002 0.00076 0.00020 0.00018 0.00031 0.00109 0.00041 0.00023 0.00022 0.00102 0.00003 0.00025 0.00044 0.00048 -0.00048 0.00014 -0.00010 0.00215 -0.00075 0.00029 -0.00097 -0.00082 0.00028 -0.00065 0.00025 -0.00060 0.00025 0.00045 -0.00127 0.00155 -0.00029 0.00128 -0.00100 -0.00029 -0.00083 0.00111 -0.00028 0.00021 0.00008 -0.00107 0.00028 0.00025 0.00026 0.00153 -0.00016 -0.00137 -0.00047 -0.00008 0.00055 0.00078 0.00133 -0.00212 0.00036 0.00020 -0.00055 0.00099 -0.00069 -0.00030 -0.00261 -0.00434 0.00246 0.00073 0.00409 0.00624 -0.00099 0.00117 -0.00348 -0.00400 -0.00371 0.00209 0.00156 0.00186 0.00290 0.00382 0.00353 0.00129 0.00221 0.00193 0.00138 0.00230 0.00202 -0.00119 0.00061 0.00154 0.00335 0.00013 0.00194 0.00099 0.00046 -0.00063 -0.00116 0.00088 0.00035 -0.00320 -0.00545 -0.00415 -0.00640 -0.00381 -0.00606 0.00011 0.00121 0.00064 0.00174 -0.00005 -0.00019 -0.00056 -0.00069 0.00006 -0.00022 -0.00102 -0.00130 0.00005 0.00003 0.00019 0.00016 -0.00056 -0.00012 -0.00028 0.00017 0.00036 -0.00009 0.00039 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">3.45040 2.36513 2.36735 2.66831 2.67874 2.77412 2.93767 2.93319 2.88652 2.08820 2.89270 2.08507 2.08442 2.68264 2.67439 2.08409 2.08377 2.08149 2.65537 2.07013 2.67005 2.07054 2.66146 2.66964 2.06911 2.06633 1.98150 2.14757 2.15381 1.82055 2.01942 1.93046 1.94638 1.85494 1.88543 1.85427 1.96692 1.97054 1.89927 1.90790 1.86394 2.17213 2.22344 1.88757 2.10120 2.10226 2.07952 2.17228 2.23043 1.88047 1.92534 1.92266 1.88009 1.89294 1.91992 1.92311 2.08048 2.11330 2.08938 2.10486 2.08751 2.09079 2.07304 2.07402 2.13613 2.10506 2.09541 2.08272 2.06029 2.10625 2.11664 -3.10522 0.02691 0.01035 -3.14071 3.12322 -0.01480 0.00776 -3.13026 1.09187 -0.99739 -3.09551 -2.07831 2.11562 0.01750 0.01807 -2.06029 2.10909 -2.12664 2.07819 -0.03562 2.00585 -0.07251 -2.18631 3.10484 -0.02693 -0.98669 2.16472 1.06403 -2.06774 0.85624 -2.30692 -1.22053 1.89949 3.03043 -0.13273 -3.14138 -0.00351 -1.01919 2.11867 1.01048 -2.13484 3.12666 -0.00704 0.00636 -3.12734 -3.12608 0.00832 -0.00580 3.12861 3.14135 -0.00261 -0.00801 3.13121 0.00135 -3.14062 -3.13304 0.00818 3.13740 -0.00213 -0.00182 -3.14135 0.00245 -3.14122 -3.13877 0.00074</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">0.001049 0.000191 0.008615 0.002695</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.652939e-06</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 5 5 6 6 6 8 8 10 10 10 11 11 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 7 9 7 9 10 6 7 8 16 9 17 18 11 12 21 22 23 13 19 14 20 15 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8279 1.251 1.2521 1.4113 1.4173 1.4677 1.5541 1.5513 1.5272 1.1048 1.5299 1.1033 1.103 1.4196 1.4148 1.1027 1.1026 1.1013 1.4046 1.0952 1.4128 1.0956 1.4078 1.4127 1.0948 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0006|-DE/DX =    0.0009|-DE/DX =    0.001|-DE/DX =    0.0006|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 9 6 6 6 7 7 8 5 5 5 9 9 17 2 2 4 5 5 11 3 3 4 4 4 4 21 21 22 8 8 13 8 8 14 1 1 11 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 10 10 7 8 16 8 16 16 9 17 18 17 18 18 4 5 5 11 12 12 4 6 6 21 22 23 22 23 23 13 19 19 14 20 20 11 15 15 15 24 24 14 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">113.5041 123.0742 123.3962 104.3157 115.5814 110.6506 111.5027 106.3361 108.0746 106.2257 112.7334 112.8895 108.8545 109.3004 106.7699 124.5265 127.3052 108.1666 120.3164 120.5083 119.1645 124.51 127.7309 107.759 110.3015 110.156 107.7828 108.4418 109.9891 110.1709 119.1153 121.0926 119.791 120.627 119.61 119.7618 118.7316 118.7559 122.5124 120.5905 120.0466 119.3629 117.9895 120.7186 121.2918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">9 9 10 10 7 7 10 10 7 7 7 9 9 9 7 7 7 8 8 8 16 16 16 6 6 8 8 16 16 6 6 7 7 16 16 5 5 17 17 18 18 5 5 12 12 5 5 11 11 8 8 19 19 8 8 20 20 1 1 11 11 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 7 7 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">2 5 2 5 3 6 3 6 21 22 23 21 22 23 9 17 18 9 17 18 9 17 18 2 4 2 4 2 4 11 12 11 12 11 12 3 4 3 4 3 4 13 19 13 19 14 20 14 20 1 15 1 15 15 24 15 24 14 25 14 25 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-177.7664 1.7902 0.4522 -179.9912 178.7131 -1.2059 0.501 -179.4179 62.7587 -56.9168 -177.147 -119.1979 121.1265 0.8963 0.8693 -118.2648 120.6394 -121.9213 118.9446 -2.1512 114.8478 -4.2863 -125.3821 177.9626 -1.5781 -56.6218 123.8375 60.9569 -118.5838 49.0025 -132.2031 -69.8951 108.8993 173.5805 -7.6251 -179.8042 0.1113 -58.1579 121.7576 58.1142 -121.9702 179.1385 -0.4725 0.3279 -179.2831 -179.1085 0.4871 -0.3002 179.2954 179.9829 -0.1367 -0.4009 179.4795 0.0743 -179.9456 -179.5207 0.4594 179.7921 -0.1151 -0.0884 -179.9956 0.1197 -179.9736 -179.8605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-2.8138"
                                 y3="2.6250"
                                 z3="-0.7824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.2016"
                                 y3="-1.4956"
                                 z3="-1.7333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.0916" y3="1.4363" z3="1.2982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.3760"
                                 y3="0.0732"
                                 z3="-0.4626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6051"
                                 y3="-1.0509"
                                 z3="0.5732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3026"
                                 y3="-0.1492"
                                 z3="1.5961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4131"
                                 y3="-0.8861"
                                 z3="-0.6932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8140"
                                 y3="-0.6486"
                                 z3="0.3528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.3687" y3="0.5729" z3="0.8202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3019"
                                 y3="0.5090"
                                 z3="-1.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1146"
                                 y3="0.6487"
                                 z3="-0.0622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8406"
                                 y3="-1.5698"
                                 z3="0.5608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4416"
                                 y3="1.0249"
                                 z3="-0.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1677"
                                 y3="-1.1936"
                                 z3="0.3538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4682"
                                 y3="0.1037"
                                 z3="-0.0614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6800"
                                 y3="-2.0971"
                                 z3="0.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.7985"
                                 y3="-0.7573"
                                 z3="2.3612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6455"
                                 y3="0.5683"
                                 z3="2.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3230"
                                 y3="1.3751"
                                 z3="-0.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6223"
                                 y3="-2.5841"
                                 z3="0.8839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7278"
                                 y3="0.9467"
                                 z3="-2.3127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8384"
                                 y3="-0.3638"
                                 z3="-1.8741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.0099"
                                 y3="1.2425"
                                 z3="-1.0979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9670"
                                 y3="-1.9108"
                                 z3="0.5157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5069"
                                 y3="0.3826"
                                 z3="-0.2189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Cl 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.831551 0.000000 6.373041 4.621486 0.000000 5.792062 2.335600 2.338919 0.000000 5.199882 2.423533 3.590887 2.339352 0.000000 5.504380 3.592756 2.408957 2.332358 1.531631 0.000000 5.495677 1.223941 3.489495 1.378626 1.511222 2.407515 0.000000 4.000542 3.021898 4.527063 3.370752 1.491397 2.505033 2.471942 0.000000 5.799806 3.487288 1.223327 1.376710 2.409983 1.503336 2.309163 3.440945 0.000000 6.510053 2.913518 2.946441 1.450516 3.737016 3.736060 2.479862 4.656049 2.492938 0.000000 2.704021 3.571468 4.490336 3.560310 2.499948 3.038002 3.023746 1.394838 3.594128 4.643847 0.000000 4.510837 3.810955 5.822971 4.639667 2.500172 3.601341 3.553382 1.394913 4.730397 5.913963 2.415977 0.000000 1.721082 4.665739 5.765640 4.914506 3.781684 4.344797 4.323231 2.415925 4.952807 5.894533 1.394757 2.789755 0.000000 3.999738 4.851595 6.854714 5.744902 3.781867 4.755803 4.708980 2.415974 5.830075 6.939480 2.789685 1.394837 2.416033 0.000000 2.702783 5.211530 6.830469 5.858034 4.281074 5.056856 5.020554 2.789676 5.921720 6.931171 2.415876 2.415951 1.394898 1.394876 0.000000 6.108423 2.744612 4.297054 3.070030 1.096635 2.162377 2.126250 2.149960 3.160056 4.398761 3.416575 2.596541 4.565404 3.989006 4.791924 0.000000 6.526522 4.203131 2.759340 2.999514 2.169642 1.095938 3.081312 3.297066 2.114058 4.324360 4.041764 4.140609 5.298511 5.374305 5.860754 2.280534 0.000000 4.948332 4.386095 2.715590 3.128861 2.223622 1.094160 3.238523 2.579181 2.144503 4.464157 2.786623 3.620933 3.916200 4.547800 4.668595 2.924674 1.776678 0.000000 2.841113 3.581402 3.741311 3.005634 2.718701 2.880841 2.888251 2.162321 2.998475 3.934482 1.087341 3.405918 2.147716 3.876970 3.396621 3.784585 3.969904 2.645863 0.000000 5.597406 4.001122 6.209357 4.986051 2.721865 3.871822 3.818914 2.163695 5.089085 6.281183 3.406444 1.086671 3.876339 2.145404 3.394880 2.353262 4.149878 4.068344 4.313157 0.000000 5.988977 2.937656 3.662056 2.075966 4.101790 4.302431 2.776756 4.711074 3.175491 1.094084 4.462913 5.954834 5.559163 6.815279 6.646008 4.872026 5.060885 4.891009 3.718899 6.450440 0.000000 7.374042 2.872892 3.723111 2.078922 4.112859 4.303327 2.747618 5.165755 3.208844 1.093931 5.370321 6.295571 6.628897 7.398483 7.542602 4.542942 4.717393 5.179833 4.800563 6.508113 1.772911 0.000000 6.969486 3.973345 2.573350 2.107249 4.432259 4.064965 3.382025 5.380595 2.611706 1.092474 5.261727 6.699901 6.508132 7.717510 7.634997 5.119183 4.566712 4.688198 4.421035 7.091691 1.790815 1.792233 0.000000 4.856791 5.651975 7.851065 6.717661 4.652616 5.660316 5.608647 3.400161 6.811944 7.919443 3.875719 2.154041 3.400207 1.086033 2.154079 4.666037 6.162582 5.469978 4.962998 2.467088 7.809321 8.308347 8.727997 0.000000 2.865742 6.197420 7.819788 6.894159 5.367950 6.109609 6.072970 3.876561 6.956279 7.912683 3.406327 3.395431 2.163459 2.146124 1.086963 5.855752 6.907558 5.651877 4.300022 4.282335 7.552688 8.540541 8.605112 2.467957 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8497850 0.3429730 0.3019003</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  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="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.8715 -97.1549 -98.5025</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1107 -7.2649 -10.9127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9714 -2.3119 -3.6596 0.1107 -7.2649 -10.9127</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.7535 -68.6259 22.3633 6.6024 -52.8964 -24.9703 21.2629 -12.9868 13.4746 -19.0720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3038.9551 -1078.3574 -617.2595 125.6104 -148.4270 149.0071 17.7004 -26.4349 28.1312 -749.2695 -665.9349 -301.6642 -40.8509 -29.3072 37.0428</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"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.187012"
                                 y3="-1.472608"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.406248"
                                 y3="1.370386"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.473981"
                                 y3="0.044362"
                                 z3="-0.497251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.593136"
                                 y3="-0.941254"
                                 z3="0.622733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.355492"
                                 y3="-0.008649"
                                 z3="1.604715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.406211"
                                 y3="-0.856856"
                                 z3="-0.695708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.877841"
                                 y3="-0.599063"
                                 z3="0.39613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.531074"
                                 y3="0.572501"
                                 z3="0.816695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.452955"
                                 y3="0.368689"
                                 z3="-1.541524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.265041"
                                 y3="0.732064"
                                 z3="0.090461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.868307"
                                 y3="-1.607162"
                                 z3="0.462775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.622861"
                                 y3="1.015069"
                                 z3="-0.131111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.227659"
                                 y3="-1.296777"
                                 z3="0.235072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.622559"
                                 y3="0.026005"
                                 z3="-0.064941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 y3="-1.992275"
                                 z3="0.957912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-0.545599"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.729792"
                                 y3="0.815414"
                                 z3="1.986807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.52324"
                                 y3="1.534713"
                                 z3="0.019342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.576208"
                                 y3="-2.639059"
                                 z3="0.686673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.953683"
                                 y3="0.854256"
                                 z3="-2.396512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.944076"
                                 y3="-0.550828"
                                 z3="-1.900664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.19825"
                                 y3="1.051086"
                                 z3="-1.103624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.986352"
                                 y3="-2.08415"
                                 z3="0.289903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.671127"
                                 y3="0.279058"
                                 z3="-0.242731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Cl 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.138550 0.000000 6.882232 4.681969 0.000000 6.197272 2.357555 2.363705 0.000000 5.340712 2.514725 3.690221 2.400704 0.000000 5.655333 3.675454 2.500592 2.381614 1.554100 0.000000 5.771364 1.251004 3.555645 1.411279 1.551291 2.452340 0.000000 4.114336 3.112219 4.787071 3.528007 1.527159 2.607114 2.544693 0.000000 6.187223 3.555371 1.252087 1.417267 2.466715 1.529936 2.365532 3.629069 0.000000 7.049428 2.928080 2.940881 1.467681 3.818184 3.800073 2.531111 4.842194 2.540197 0.000000 2.789706 3.782354 4.848845 3.846898 2.556585 3.115898 3.205981 1.419598 3.868251 5.005488 0.000000 4.620408 3.782121 6.104492 4.743905 2.554940 3.775202 3.553521 1.414824 4.922473 6.019720 2.444284 0.000000 1.827902 4.833709 6.189533 5.201358 3.839025 4.459640 4.478425 2.434852 5.259016 6.270774 1.404585 2.792516 0.000000 4.101925 4.848721 7.217943 5.902851 3.856832 4.953834 4.746856 2.456500 6.082392 7.110603 2.826478 1.412808 2.417541 0.000000 2.792716 5.315934 7.271215 6.111876 4.379563 5.250709 5.144496 2.852503 6.240444 7.236065 2.465879 2.454204 1.407844 1.412695 0.000000 6.219101 2.820535 4.354188 3.095458 1.104788 2.201548 2.142702 2.144689 3.182090 4.434168 3.442797 2.598031 4.578259 4.008075 4.837242 0.000000 6.587129 4.383619 2.831354 3.126006 2.226569 1.103268 3.214347 3.355354 2.156124 4.467761 4.054794 4.276622 5.327178 5.511544 5.972008 2.371371 0.000000 4.971901 4.415946 2.838071 3.131654 2.228285 1.102985 3.232633 2.667486 2.161662 4.479319 2.753622 3.865445 3.970607 4.815740 4.876043 2.991264 1.770873 0.000000 2.901723 3.891467 4.113020 3.386937 2.782227 2.902586 3.154945 2.195612 3.300069 4.427871 1.095250 3.446333 2.168196 3.921448 3.448055 3.834550 3.945074 2.440983 0.000000 5.715932 3.872197 6.417810 5.000645 2.755482 4.044344 3.739258 2.175710 5.215438 6.269281 3.437552 1.095566 3.888047 2.175536 3.443115 2.336804 4.320040 4.352168 4.355966 0.000000 6.618337 2.989570 3.684137 2.119725 4.232243 4.394159 2.866235 4.958988 3.253103 1.102747 4.898734 6.122555 6.021274 7.054160 7.026320 4.964743 5.219900 4.915351 4.288166 6.498399 0.000000 7.901583 2.910361 3.706519 2.117782 4.212928 4.391173 2.826009 5.341205 3.262282 1.102584 5.722350 6.362820 6.979112 7.520079 7.807469 4.591439 4.905407 5.225961 5.290823 6.444265 1.789135 0.000000 7.521417 3.983787 2.478489 2.086693 4.466159 4.066867 3.406188 5.544272 2.587691 1.101311 5.601354 6.806100 6.890183 7.902448 7.955797 5.107029 4.630060 4.651505 4.877234 7.082845 1.805339 1.807209 0.000000 4.963041 5.599070 8.213113 6.847340 4.731669 5.879773 5.617599 3.446681 7.057772 8.044491 3.921272 2.177962 3.411968 1.094796 2.170487 4.687962 6.329347 5.790420 5.016225 2.504824 8.000946 8.369071 8.874645 0.000000 2.921788 6.300436 8.281526 7.153490 5.472718 6.309989 6.199155 3.945663 7.285615 8.227734 3.452195 3.451284 2.179350 2.189783 1.093224 5.911460 7.022624 5.867575 4.341695 4.354046 7.944013 8.812444 8.944440 2.517413 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8490575 0.3095496 0.2739536</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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 33240 LenC2= 5944 LenP2D= 20047.</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= 178 RedAO= T EigKep= 8.56D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25.</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">-1089.20613712135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.03739656604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168740555312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.45230894728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414912381243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.52843405564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076125108356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.54670513900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018271083357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55296057593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006255436931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55337314881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412572879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55339399777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020848961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55339755533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003557564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355308045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155525123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355263255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000447905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355342340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355352211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355354482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355354546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355354564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355354566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55355354567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1089.55355355</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">1.086413995643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.676387978767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.442891926293e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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">-1.87280932e-01 -7.74826000e-01 4.56798056e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">17 8 8 7 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">-0.009778584 0.042210410 -0.013609383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213828 -0.017981188 -0.041407634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034075008 0.035001473 0.007573912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020435393 0.010274217 -0.018813521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001377742 -0.001121402 0.017035705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246255 -0.008489682 0.006665325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010983536 -0.002337480 0.021472424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447944 -0.011148686 -0.000096065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021171991 -0.012629340 0.019195912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636506 -0.001907487 -0.008818964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703258 0.011266247 -0.003219198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003459428 -0.009848679 0.002902104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008111853 -0.029861686 0.009915618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004533965 -0.004619716 0.001402686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016648376 0.001240584 -0.001549080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039464 -0.004981692 -0.002021757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188652 0.000392321 0.006926791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002408244 0.001741678 0.002311102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004419955 0.004307613 -0.001194029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003559447 -0.005219965 0.001265364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215202 0.003482842 -0.006576043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004642886 -0.003216565 -0.003786716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001319597 0.003008985 0.005310406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005168570 -0.003116833 0.000590276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004582565 0.003554030 -0.001475234</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042210410</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012465196</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">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">-1089.57023792204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57098476710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000746845054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57098399743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000769665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57098679612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002798690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57098788692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001090797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106416047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076273553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106449152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106435696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106452466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106452990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106453017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106453028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106453027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57106453027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1089.57106453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085293153408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.618546787887e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.414708511302e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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">
                  <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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.085293153408D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1313.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T06:35:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O N 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="25">-0.005143 -0.169393 -0.184452 -0.111658 -0.421309 -0.568980 0.127901 0.616234 0.146598 -0.618449 -0.326288 -0.481667 -0.177269 -0.200865 -0.235783 0.278595 0.272148 0.286797 0.255520 0.244192 0.256013 0.255699 0.264790 0.239493 0.257275</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">0.74383 1.22402 0.97465 1.01028 1.08822 0.93032 1.80179 1.78419 1.80151 0.22736 0.22878 0.22793 0.91127 0.68675 0.90180 0.94186 0.61479 0.96204 1.13254 0.85913 0.97950 0.84802 1.20660 1.07275 1.09304 0.40534 0.33669 0.25608 1.13254 0.85915 0.97862 0.84937 1.08734 1.02408 1.26181 0.30093 0.30096 0.41181 1.15927 0.83094 0.83559 0.67423 1.02409 1.05833 0.99141 0.19731 0.27718 0.10884 1.17425 0.81398 0.71870 0.68261 0.87627 0.92648 0.85196 0.05148 0.21082 0.06784 1.17422 0.81416 0.72409 0.67011 0.88089 0.90502 0.91049 0.13628 0.17887 0.16907 1.17458 0.81401 0.79267 0.27052 0.81158 0.76975 0.88710 0.12082 0.12949 0.07431 1.17441 0.81396 0.75812 0.38350 0.88676 0.91000 0.78059 -0.15734 -0.30247 0.18332 1.17460 0.81411 0.79724 0.23889 0.85033 0.78126 0.83461 0.10924 0.11582 0.10524 1.17422 0.81442 0.73550 0.69862 0.87132 0.96436 0.86472 0.15265 0.20447 0.12339 1.17433 0.81398 0.74766 0.55196 0.91361 0.92711 0.79064 0.06129 0.14470 0.22252 1.17438 0.81406 0.75243 0.56171 0.91406 0.92845 0.77394 0.09274 0.19302 0.24545 1.17451 0.81393 0.75075 0.65683 0.94286 0.76795 0.81885 -0.02455 -0.04001 0.23458 1.17442 0.81414 0.75765 0.51931 0.92867 0.91766 0.75689 0.05559 0.04798 0.22458 1.17438 0.81410 0.75392 0.53711 0.93884 0.89829 0.77866 0.13378 -0.00617 0.22234 0.51150 0.21976 0.50682 0.22038 0.50620 0.21233 0.51158 0.22878 0.51523 0.24670 0.50802 0.23721 0.50770 0.23868 0.50419 0.23302 0.51462 0.24911 0.51103 0.22811</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O N 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="25">-0.061381 -0.189689 -0.206610 -0.157193 -0.374394 -0.563205 0.155170 0.569145 0.178659 -0.603666 -0.347808 -0.450247 -0.095709 -0.196871 -0.245240 0.268732 0.272803 0.281471 0.259643 0.238066 0.254773 0.253629 0.262787 0.236270 0.260865</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.48842553e-01 -8.97595574e-01 5.24567139e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6325 -2.2815 1.3333</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7171</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9303 -97.3489 -98.4181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5678 -6.8802 -9.5115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9688 -1.4498 -2.5190 1.5678 -6.8802 -9.5115</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.2027 -75.2560 14.5244 11.6825 -65.1784 -35.8324 28.1796 -12.8208 10.5399 -18.7393</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3472.9193 -1116.0696 -586.4946 160.8635 -140.5969 196.1285 -14.8039 -3.1803 -10.5175 -835.4634 -729.2460 -306.4132 -48.5150 -17.9036 47.7136</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">-1089.5710645</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.43E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.061E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9507163,-1.0779033,-1.8728129,1.1656161,-5.1152695,-7.0715593</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2488426 -0.8975956 0.5245671</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="-3.10978659"
                        y3="2.7326768"
                        z3="-0.52347888">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000175299 -0.000532552 0.000114747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000093508 -0.000378665 -0.000872375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000853429 0.000638754 0.000146762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000632236 0.000019804 0.000061327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000204988 0.000224705 0.000488351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000045116 -0.000272083 0.000193728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000493419 0.000032662 0.000297081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000170472 0.000204909 -0.000088035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000657238 -0.000062266 0.000005053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000030221 -0.000046226 -0.000295759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037064 -0.000471878 0.000142161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000133162 -0.000310756 0.000020487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000410999 0.001366136 -0.000319609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004697 0.000057129 -0.000014733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007791 -0.000453161 0.000086074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017961 -0.000140563 0.000018968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023410 -0.000058060 0.000056264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014648 0.000047218 0.000016559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000050191 0.000129319 -0.000069432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000077339 -0.000072222 0.000011182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021042 0.000034795 -0.000064407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000057616 -0.000054920 -0.000018074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000026689 0.000076922 0.000125403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000097358 -0.000040153 -0.000005272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000119056 0.000061154 -0.000036452</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.18701204"
                        y3="-1.47260799"
                        z3="-1.76239104"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.40624841"
                        y3="1.37038579"
                        z3="1.22310934"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.47398075"
                        y3="0.04436171"
                        z3="-0.49725075"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59313588"
                        y3="-0.94125397"
                        z3="0.62273324"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.35549236"
                        y3="-0.00864948"
                        z3="1.60471502"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40621133"
                        y3="-0.8568555"
                        z3="-0.69570808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87784059"
                        y3="-0.59906348"
                        z3="0.39612993"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.53107409"
                        y3="0.57250146"
                        z3="0.81669491"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.45295514"
                        y3="0.36868872"
                        z3="-1.54152447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26504113"
                        y3="0.73206408"
                        z3="0.09046058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.86830657"
                        y3="-1.60716163"
                        z3="0.46277477"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.62286058"
                        y3="1.0150694"
                        z3="-0.13111109"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22765918"
                        y3="-1.29677705"
                        z3="0.23507199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.62255891"
                        y3="0.02600488"
                        z3="-0.0649412"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.65286256"
                        y3="-1.99227504"
                        z3="0.95791183"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7472061"
                        y3="-0.5455985"
                        z3="2.48530889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.72979227"
                        y3="0.81541399"
                        z3="1.98680666"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.52323981"
                        y3="1.53471267"
                        z3="0.0193423"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.57620779"
                        y3="-2.63905883"
                        z3="0.68667332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.95368285"
                        y3="0.85425599"
                        z3="-2.39651198"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.94407586"
                        y3="-0.55082774"
                        z3="-1.90066396"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.19824988"
                        y3="1.05108566"
                        z3="-1.10362405"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98635188"
                        y3="-2.08414999"
                        z3="0.28990326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.67112652"
                        y3="0.27905806"
                        z3="-0.24273051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10ClNO2)]</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="-3.10979"
                        y3="2.73268"
                        z3="-0.52348"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.18701"
                        y3="-1.47261"
                        z3="-1.76239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.40625"
                        y3="1.37039"
                        z3="1.22311"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.47398"
                        y3="0.04436"
                        z3="-0.49725"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59314"
                        y3="-0.94125"
                        z3="0.62273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.35549"
                        y3="-0.00865"
                        z3="1.60472"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40621"
                        y3="-0.85686"
                        z3="-0.69571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87784"
                        y3="-0.59906"
                        z3="0.39613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.53107"
                        y3="0.5725"
                        z3="0.8167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.45296"
                        y3="0.36869"
                        z3="-1.54152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26504"
                        y3="0.73206"
                        z3="0.09046"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.86831"
                        y3="-1.60716"
                        z3="0.46278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.62286"
                        y3="1.01507"
                        z3="-0.13111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22766"
                        y3="-1.29678"
                        z3="0.23507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.62256"
                        y3="0.02601"
                        z3="-0.06494"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.65286"
                        y3="-1.99228"
                        z3="0.95791"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.74721"
                        y3="-0.5456"
                        z3="2.48531"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.72979"
                        y3="0.81541"
                        z3="1.98681"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.52324"
                        y3="1.53471"
                        z3="0.01934"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.57621"
                        y3="-2.63906"
                        z3="0.68667"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.95368"
                        y3="0.85426"
                        z3="-2.39651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.94408"
                        y3="-0.55083"
                        z3="-1.90066"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.19825"
                        y3="1.05109"
                        z3="-1.10362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98635"
                        y3="-2.08415"
                        z3="0.2899"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.67113"
                        y3="0.27906"
                        z3="-0.24273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 11 H 10 Cl 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</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/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16711.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=000166439-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=7GB</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">000166439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 16 16 14 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="25">34.9688527 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 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="25">3 0 0 2 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="25">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">0.001395 0.000313 0.109194 0.034280</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.980252e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1028.9740374044</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-3.109787"
                                 y3="2.732677"
                                 z3="-0.523479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.187012"
                                 y3="-1.472608"
                                 z3="-1.762391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.406248"
                                 y3="1.370386"
                                 z3="1.223109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.473981"
                                 y3="0.044362"
                                 z3="-0.497251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.593136"
                                 y3="-0.941254"
                                 z3="0.622733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.355492"
                                 y3="-0.008649"
                                 z3="1.604715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.406211"
                                 y3="-0.856856"
                                 z3="-0.695708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.877841"
                                 y3="-0.599063"
                                 z3="0.39613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.531074"
                                 y3="0.572501"
                                 z3="0.816695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.452955"
                                 y3="0.368689"
                                 z3="-1.541524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.265041"
                                 y3="0.732064"
                                 z3="0.090461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.868307"
                                 y3="-1.607162"
                                 z3="0.462775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.622861"
                                 y3="1.015069"
                                 z3="-0.131111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.227659"
                                 y3="-1.296777"
                                 z3="0.235072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.622559"
                                 y3="0.026005"
                                 z3="-0.064941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.652863"
                                 y3="-1.992275"
                                 z3="0.957912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.747206"
                                 y3="-0.545599"
                                 z3="2.485309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.729792"
                                 y3="0.815414"
                                 z3="1.986807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.52324"
                                 y3="1.534713"
                                 z3="0.019342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.576208"
                                 y3="-2.639059"
                                 z3="0.686673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.953683"
                                 y3="0.854256"
                                 z3="-2.396512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.944076"
                                 y3="-0.550828"
                                 z3="-1.900664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.19825"
                                 y3="1.051086"
                                 z3="-1.103624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.986352"
                                 y3="-2.08415"
                                 z3="0.289903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.671127"
                                 y3="0.279058"
                                 z3="-0.242731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Cl 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.138551 0.000000 6.882232 4.681969 0.000000 6.197273 2.357555 2.363705 0.000000 5.340712 2.514725 3.690221 2.400704 0.000000 5.655333 3.675454 2.500592 2.381615 1.554100 0.000000 5.771364 1.251004 3.555645 1.411280 1.551290 2.452340 0.000000 4.114335 3.112220 4.787070 3.528007 1.527160 2.607114 2.544693 0.000000 6.187224 3.555370 1.252087 1.417267 2.466714 1.529936 2.365532 3.629069 0.000000 7.049428 2.928080 2.940880 1.467680 3.818183 3.800073 2.531112 4.842194 2.540197 0.000000 2.789707 3.782354 4.848844 3.846898 2.556585 3.115897 3.205981 1.419597 3.868251 5.005487 0.000000 4.620408 3.782121 6.104493 4.743906 2.554941 3.775202 3.553521 1.414824 4.922473 6.019720 2.444284 0.000000 1.827902 4.833709 6.189533 5.201358 3.839026 4.459639 4.478425 2.434851 5.259016 6.270774 1.404586 2.792516 0.000000 4.101926 4.848721 7.217943 5.902851 3.856832 4.953834 4.746855 2.456499 6.082392 7.110603 2.826478 1.412808 2.417541 0.000000 2.792717 5.315934 7.271215 6.111876 4.379563 5.250709 5.144496 2.852503 6.240444 7.236064 2.465879 2.454204 1.407843 1.412695 0.000000 6.219102 2.820535 4.354187 3.095458 1.104788 2.201548 2.142701 2.144690 3.182090 4.434168 3.442797 2.598032 4.578259 4.008075 4.837243 0.000000 6.587130 4.383619 2.831354 3.126007 2.226569 1.103268 3.214347 3.355354 2.156124 4.467761 4.054794 4.276622 5.327178 5.511544 5.972008 2.371371 0.000000 4.971901 4.415946 2.838071 3.131655 2.228285 1.102984 3.232633 2.667486 2.161663 4.479319 2.753622 3.865445 3.970607 4.815739 4.876043 2.991264 1.770873 0.000000 2.901723 3.891467 4.113020 3.386938 2.782227 2.902586 3.154945 2.195612 3.300069 4.427871 1.095250 3.446334 2.168196 3.921448 3.448055 3.834550 3.945075 2.440983 0.000000 5.715932 3.872197 6.417810 5.000645 2.755482 4.044345 3.739258 2.175710 5.215438 6.269281 3.437552 1.095565 3.888046 2.175536 3.443115 2.336805 4.320040 4.352168 4.355967 0.000000 6.618337 2.989571 3.684136 2.119725 4.232243 4.394159 2.866236 4.958988 3.253104 1.102748 4.898734 6.122556 6.021274 7.054159 7.026321 4.964743 5.219900 4.915352 4.288166 6.498399 0.000000 7.901584 2.910361 3.706519 2.117782 4.212928 4.391174 2.826010 5.341205 3.262282 1.102585 5.722350 6.362820 6.979113 7.520079 7.807470 4.591439 4.905408 5.225961 5.290824 6.444265 1.789135 0.000000 7.521418 3.983787 2.478489 2.086692 4.466159 4.066868 3.406188 5.544272 2.587691 1.101311 5.601354 6.806100 6.890184 7.902448 7.955797 5.107029 4.630060 4.651506 4.877234 7.082845 1.805339 1.807209 0.000000 4.963041 5.599070 8.213113 6.847341 4.731670 5.879773 5.617599 3.446681 7.057772 8.044491 3.921272 2.177962 3.411967 1.094796 2.170487 4.687963 6.329347 5.790420 5.016225 2.504824 8.000946 8.369071 8.874645 0.000000 2.921789 6.300436 8.281526 7.153491 5.472719 6.309990 6.199155 3.945663 7.285615 8.227734 3.452195 3.451284 2.179350 2.189783 1.093225 5.911461 7.022625 5.867576 4.341695 4.354047 7.944014 8.812444 8.944440 2.517413 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10ClNO2</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="-3.246364"
                                 y3="-2.097498"
                                 z3="0.392837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.572221"
                                 y3="1.444844"
                                 z3="1.776621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.39955"
                                 y3="-1.56128"
                                 z3="-1.312865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.648023"
                                 y3="-0.184789"
                                 z3="0.455632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.92049"
                                 y3="1.084323"
                                 z3="-0.625277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.553983"
                                 y3="0.093682"
                                 z3="-1.641419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.710345"
                                 y3="0.844018"
                                 z3="0.68807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.583891"
                                 y3="0.934989"
                                 z3="-0.409046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.638127"
                                 y3="-0.668168"
                                 z3="-0.876619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.570973"
                                 y3="-0.675116"
                                 z3="1.486081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.147465"
                                 y3="-0.342159"
                                 z3="-0.151105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4297"
                                 y3="2.068792"
                                 z3="-0.437787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.531746"
                                 y3="-0.447909"
                                 z3="0.062072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.819199"
                                 y3="1.935913"
                                 z3="-0.21947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.389263"
                                 y3="0.668267"
                                 z3="0.033131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.122029"
                                 y3="2.129161"
                                 z3="-0.922353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.017293"
                                 y3="0.604464"
                                 z3="-2.502607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.824548"
                                 y3="-0.624525"
                                 z3="-2.052123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.520477"
                                 y3="-1.239253"
                                 z3="-0.110109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.000846"
                                 y3="3.059457"
                                 z3="-0.624683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.008072"
                                 y3="-1.119639"
                                 z3="2.323694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.179953"
                                 y3="0.156529"
                                 z3="1.877493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.219319"
                                 y3="-1.435274"
                                 z3="1.02273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.465034"
                                 y3="2.819563"
                                 z3="-0.244716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.462924"
                                 y3="0.552193"
                                 z3="0.203187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 10 Cl 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10ClNO2/c1-13-10(14)6-9(11(13)15)7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,12,15,11,6,8,13,5,9,7,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25ClO1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2s4s5;s5;s3s4s6;s4;s8;s8;s1s11;s12;s13s14;s5;s6;s6;s11;s12;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8490575 0.3095496 0.2739536</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= 6555 NPrTT= 33240 LenC2= 5944 LenP2D= 20047.</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= 178 RedAO= T EigKep= 8.56D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25.</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">-1089.23905665693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1088.98241301829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.256643638639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.46005729068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.477644272395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.54635011857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086292827884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.56377429014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017424171573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57041654854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006642258399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57092986092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513312386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57096113541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031274483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57097124526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010109854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105168525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080439988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105054204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001143210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105212379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001581754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105209247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105216047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105216307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105216326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105216329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.57105216330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1089.57105216</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">1.085293048003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.618546170467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.414708032896e+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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   939524096 MDV=   812501671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501671 LenY=   812469546</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=  15931 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523664 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=129781489.</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= 15931 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 2.77D+02 8.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 6.62D+01 1.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 6.08D-01 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 6.15D-04 2.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 7.17D-08 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 6.04D-12 3.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 1.83D-15 5.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 78 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 134.52 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">162.969 -8.716 142.399 -6.692 0.574 98.181</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">268.339 -22.875 298.015 -31.667 19.161 180.623</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">PT1255.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T06:40:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-100.70939 -18.77130 -18.77091 -14.07247 -10.03244 -10.03069 -9.97905 -9.95086 -9.94572 -9.94386 -9.93685 -9.93236 -9.93111 -9.93034 -9.92602 -9.18838 -7.01415 -7.00042 -7.00007 -0.99417 -0.97487 -0.89238 -0.82229 -0.78352 -0.75815 -0.70644 -0.68385 -0.65981 -0.64424 -0.58912 -0.56432 -0.55114 -0.51046 -0.48500 -0.46409 -0.44263 -0.43601 -0.42833 -0.41581 -0.41222 -0.39652 -0.39576 -0.38878 -0.37431 -0.37265 -0.36621 -0.35878 -0.35336 -0.33932 -0.32982 -0.31723 -0.29727 -0.27534 -0.25720 -0.25382 -0.24010 -0.23115 -0.22436</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08116 -0.06465 -0.05843 -0.03217 -0.02152 0.06109 0.06634 0.07615 0.08996 0.09274 0.09701 0.11453 0.12057 0.12256 0.13316 0.13660 0.14795 0.15819 0.16063 0.18028 0.18578 0.19254 0.20032 0.20844 0.21101 0.22589 0.23829 0.24960 0.26348 0.26957 0.27598 0.28563 0.29554 0.30169 0.31569 0.31883 0.33270 0.33964 0.35065 0.35953 0.36115 0.36889 0.37302 0.38584 0.38786 0.40470 0.40943 0.41802 0.42520 0.43697 0.44614 0.46123 0.47302 0.47737 0.49320 0.49865 0.52300 0.53065 0.54047 0.58289 0.59754 0.60003 0.61481 0.62788 0.65323 0.67108 0.68665 0.70529 0.72621 0.74292 0.76957 0.77939 0.79666 0.79881 0.83339 0.85443 0.86489 0.89312 0.90492 0.91285 0.93226 0.95239 0.96266 0.99020 1.00861 1.04338 1.04944 1.05962 1.07542 1.11726 1.13359 1.14209 1.15422 1.22909 1.28229 1.31302 1.39452 1.41787 1.44958 1.65120 1.69371 5.86953 5.90108 5.90436 8.80847 22.25956 22.38358 22.46040 22.51374 22.52676 22.54297 22.59774 22.63371 22.66467 22.67731 22.76024 31.45660 41.52150 41.53422 217.71093</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O N 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="25">-0.061401 -0.189647 -0.206625 -0.157062 -0.374543 -0.563121 0.154956 0.569193 0.178795 -0.603754 -0.347825 -0.450246 -0.095726 -0.196912 -0.245157 0.268767 0.272797 0.281453 0.259683 0.238033 0.254786 0.253637 0.262804 0.236283 0.260836</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.061401 -0.189647 -0.206625 -0.157062 -0.105777 -0.008871 0.154956 0.569193 0.178795 0.167472 -0.088142 -0.212213 -0.095726 0.039370 0.015679</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">-1.23965980e-01 9.41306521e-01 -4.91329066e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62968926e+02 -8.71575234e+00 1.42398680e+02 -6.69156351e+00 5.73949052e-01 9.81808714e+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">-16.5492 -11.9517 -7.7982 -0.0025 -0.0018 -0.0011 3.0580 20.0678 63.0173</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">-11.1325 19.6115 62.9310 72.0667 115.1957 147.3626 182.4663 219.9535 250.1460 264.8147 286.9297 322.4758 370.1175 385.2544 436.7438 510.7202 525.5139 544.8558 578.0310 612.8947 631.1956 670.0957 687.1811 697.9235 763.4383 800.3557 827.1679 888.1771 906.4736 937.9779 966.2422 978.8673 985.8336 1033.4383 1051.4118 1076.4470 1093.3551 1110.1577 1128.0075 1154.7270 1179.1023 1209.3756 1226.4558 1261.1726 1267.5341 1273.7436 1315.9562 1349.4321 1382.2799 1427.1722 1431.5246 1447.6515 1467.0599 1470.5839 1482.3483 1580.1607 1609.1185 1635.3545 1700.9065 3007.2023 3028.5925 3035.4809 3089.9084 3101.0949 3125.8897 3136.8996 3147.8441 3157.4649 3180.1041</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">7.9975 4.9884 1.7780 1.7306 7.4323 4.2470 5.5564 4.0582 4.4155 3.3910 4.1935 5.3206 7.4359 11.7283 3.0480 4.5538 5.1419 3.0179 9.8426 4.2081 6.0018 5.8904 4.3476 2.6925 2.6238 1.8753 3.6944 1.5372 1.4098 2.4430 2.3890 1.3703 5.6847 3.3007 6.3536 2.1083 1.6059 2.9070 1.3302 1.2143 1.1070 1.8230 1.3877 2.6658 1.5447 1.5542 1.5506 5.1282 7.1893 2.2553 1.2640 1.1201 2.4473 1.0438 1.0705 6.3857 6.9710 12.0135 11.2848 1.0327 1.0720 1.0737 1.1014 1.1021 1.1024 1.0880 1.0923 1.0935 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0006 0.0011 0.0041 0.0053 0.0581 0.0543 0.1090 0.1157 0.1628 0.1401 0.2034 0.3260 0.6002 1.0256 0.3425 0.6998 0.8366 0.5279 1.9376 0.9313 1.4088 1.5584 1.2096 0.7727 0.9010 0.7078 1.4893 0.7145 0.6825 1.2664 1.3142 0.7736 3.2551 2.0770 4.1382 1.4393 1.1311 2.1109 0.9972 0.9539 0.9067 1.5710 1.2299 2.4982 1.4623 1.4857 1.5821 5.5020 8.0934 2.7065 1.5261 1.3830 3.1033 1.3300 1.3860 9.3942 10.6346 18.9297 19.2355 5.5022 5.7935 5.8288 6.1959 6.2447 6.3465 6.3081 6.3771 6.4228 6.5418</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.1672 0.2532 0.3678 0.1194 10.0780 3.5097 0.4797 0.2047 2.1741 6.5388 1.5229 2.1685 22.5018 8.4214 6.6614 3.1005 1.1722 0.3161 3.3766 1.1567 9.5953 23.1717 15.9964 34.5859 19.9146 27.8069 38.4042 6.1159 1.5252 31.9527 6.7117 0.7060 4.6142 23.0061 18.9112 19.7424 5.3120 118.6104 0.2262 4.7559 1.5492 13.3387 14.8659 86.3885 15.8366 6.5883 2.7975 137.0039 0.5932 28.9166 81.8593 9.8684 32.8471 19.5382 14.1928 42.1722 28.9732 587.7542 34.4288 22.2125 7.6389 5.5868 4.4771 14.1991 0.6856 5.6605 4.2908 11.1127 5.9413</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">17 8 8 7 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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